Gaussian 09 GINC-KIMIK2064 CBGUSER 000229586 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.14879999999994 0 1 AuxInfo=1/0/N:12,9,10,8,11,7,6,5,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s6;s2;s11;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3484.inp" -scrdir="/scratch/" chk=000229586.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 000229586 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 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 7 11 6 7 8 13 9 10 14 15 16 17 18 19 20 21 22 23 24 25 12 26 27 28 29 30 1.6874 1.4408 1.4418 1.7418 1.4474 1.5579 1.5433 1.5291 1.124 1.5318 1.5337 1.1209 1.1123 1.1122 1.0961 1.1006 1.0964 1.0962 1.0961 1.0943 1.096 1.0958 1.0956 1.5176 1.107 1.1072 1.0956 1.0983 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 2 3 3 4 1 6 6 6 7 7 8 5 5 5 9 9 10 1 1 1 5 5 15 5 5 5 17 17 18 6 6 6 20 20 21 6 6 6 23 23 24 2 2 2 12 12 26 11 11 11 28 28 29 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 7 4 7 7 11 7 8 13 8 13 13 9 10 14 10 14 14 5 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 106.6712 106.4613 97.1496 118.968 112.0156 112.8278 117.0504 109.9717 112.8189 106.5108 110.7656 108.235 108.3358 113.1011 110.2819 107.2022 110.5209 107.8887 107.6128 111.3642 111.5638 110.8889 109.3432 109.9267 103.471 112.2097 112.4989 111.1368 106.4812 107.2411 106.9333 111.7282 111.0233 111.8449 107.0678 107.5215 107.4086 111.8339 111.0926 111.7521 107.1218 107.4784 107.3103 105.078 108.1426 108.2433 112.2727 112.2813 110.5195 111.4039 111.1182 111.0995 108.1895 108.1845 106.6587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 2 2 2 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 2 2 2 7 7 7 7 7 7 7 7 7 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 5 15 16 5 15 16 5 15 16 12 26 27 9 10 14 9 10 14 9 10 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 30 65.6899 -62.3104 -178.7195 -173.3518 64.167 -50.6001 -62.0926 175.4261 60.6591 75.3848 -47.0965 -161.8635 179.1009 -60.8103 58.9514 67.8618 -167.8097 -50.9311 -56.344 67.9845 -175.1369 -175.0746 -50.7462 66.1324 163.3255 -72.9234 40.0231 -71.2872 52.4638 165.4104 47.3429 171.094 -75.9595 60.1926 -179.7551 -59.8794 -63.576 56.4763 176.3521 177.8549 -62.0928 57.783 64.078 -176.4732 -56.5139 -60.12 59.3288 179.2881 -177.5273 -58.0785 61.8808 -64.8378 175.5272 55.7079 60.9621 -58.6729 -178.4922 178.539 58.904 -60.9153 179.8295 -59.4522 59.1303 62.518 -176.7637 -58.1812 -62.734 57.9843 176.5668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 30686 LenC2= 5836 LenP2D= 18887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.18D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00188 0.00281 0.00324 0.00355 0.00385 0.00526 0.00929 0.01352 0.03365 0.03883 0.04251 0.04518 0.04702 0.04913 0.05110 0.05152 0.05346 0.05422 0.05480 0.05557 0.05564 0.05610 0.05657 0.05663 0.05812 0.05829 0.07797 0.08686 0.11071 0.11240 0.11715 0.13366 0.15395 0.15521 0.15873 0.15997 0.15999 0.16000 0.16001 0.16007 0.16009 0.16014 0.16037 0.16077 0.16217 0.16875 0.17395 0.17486 0.17940 0.18425 0.19448 0.21740 0.22197 0.23433 0.25934 0.28504 0.29088 0.29238 0.29422 0.30437 0.31001 0.31297 0.31850 0.32364 0.32426 0.32908 0.32934 0.33671 0.33855 0.33876 0.34098 0.34113 0.34135 0.34152 0.34168 0.34185 0.34283 0.34342 0.34746 0.34952 0.37799 0.50987 0.99561 RFO step: Lambda=-4.57621771D-07. 1 2 3 0.00275180 0.00000422 0.00000000 0.00000339 0.00000063 0.00000063 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.54783 3.06126 3.06946 3.66102 2.80997 2.97096 2.89650 2.92304 2.09825 2.92643 2.92449 2.10103 2.08143 2.08321 2.08845 2.08782 2.08441 2.08891 2.08856 2.08967 2.08864 2.08929 2.08956 2.89409 2.09107 2.09220 2.08994 2.08454 2.08452 1.93406 1.88898 1.63574 2.07297 1.92289 1.95934 1.97650 1.89891 1.99460 1.85297 1.94719 1.87271 1.89132 1.98399 1.93419 1.85776 1.93142 1.88056 1.87005 1.92408 1.78187 1.77906 2.01476 1.99118 1.94538 1.94609 1.94102 1.93629 1.87408 1.88974 1.87363 1.94207 1.92201 1.96158 1.87481 1.88533 1.87462 1.94590 1.92478 1.94590 1.87500 1.88592 1.88368 1.83865 1.91119 1.90952 1.94474 1.94693 1.91129 1.90942 1.93473 1.93512 1.89434 1.89245 1.89683 1.50532 -0.79612 -2.80161 -2.74306 1.39031 -0.62247 -0.75720 -2.90702 1.36338 1.59529 -0.55452 -2.56730 2.93757 -1.25231 0.84254 1.14138 -2.95359 -0.92599 -1.04758 1.14063 -3.11496 -3.13123 -0.94302 1.08457 2.87308 -1.40293 0.88395 -1.19375 0.81343 3.10031 0.87534 2.88252 -1.11379 1.12011 -3.07186 -0.98776 -1.04320 1.04801 3.13211 -3.10114 -1.00993 1.07417 1.11576 -3.09052 -1.00125 -1.07393 1.00298 3.09225 -3.11320 -1.03629 1.05298 -1.18161 3.02018 0.92789 1.03586 -1.04554 -3.13783 3.08160 1.00021 -1.09208 3.12558 -1.06915 1.03923 1.05459 -3.14015 -1.03177 -1.08746 1.00100 3.10938 -0.00010 0.00013 0.00022 -0.00008 -0.00001 -0.00003 0.00004 -0.00006 -0.00002 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-0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00053 0.00056 0.00057 -0.00032 -0.00010 -0.00005 0.00009 -0.00006 0.00006 -0.00013 -0.00018 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00004 0.00003 -0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00014 -0.00003 -0.00002 -0.00005 0.00005 0.00006 -0.00044 -0.00038 0.00018 0.00054 -0.00016 0.00013 -0.00089 0.00013 -0.00023 -0.00028 0.00008 0.00011 0.00019 -0.00013 0.00004 -0.00015 0.00014 0.00006 0.00003 0.00027 -0.00034 -0.00062 0.00006 0.00026 0.00021 -0.00013 0.00042 0.00014 -0.00027 -0.00012 -0.00007 -0.00002 0.00009 0.00011 -0.00007 -0.00005 -0.00006 0.00008 0.00000 0.00012 -0.00004 -0.00006 -0.00011 0.00003 0.00013 0.00015 -0.00025 -0.00028 0.00022 0.00041 -0.00002 -0.00010 -0.00006 -0.00008 -0.00016 -0.00296 -0.00303 -0.00315 -0.00242 -0.00243 -0.00233 -0.00285 -0.00287 -0.00277 -0.00211 -0.00212 -0.00203 0.00045 0.00024 0.00069 -0.00030 -0.00018 -0.00021 -0.00035 -0.00023 -0.00026 -0.00026 -0.00014 -0.00016 0.00228 0.00208 0.00272 0.00215 0.00194 0.00258 0.00249 0.00228 0.00293 0.00111 0.00096 0.00125 0.00104 0.00089 0.00118 0.00074 0.00059 0.00088 0.00084 0.00080 0.00085 0.00078 0.00074 0.00079 0.00063 0.00059 0.00063 -0.00024 -0.00024 -0.00017 -0.00027 -0.00027 -0.00021 -0.00010 -0.00010 -0.00004 -0.00034 -0.00016 -0.00044 -0.00038 -0.00020 -0.00049 -0.00029 -0.00011 -0.00039 -0.00025 0.00003 0.00018 -0.00033 0.00007 0.00012 -0.00011 -0.00021 -0.00014 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00010 0.00002 0.00005 0.00002 0.00006 0.00006 0.00010 0.00005 0.00004 0.00011 -0.00001 -0.00001 0.00000 0.00004 0.00006 0.00007 -0.00010 0.00038 0.00026 -0.00052 -0.00005 0.00017 -0.00029 -0.00026 0.00002 0.00035 0.00017 0.00002 -0.00021 -0.00015 0.00008 0.00006 0.00010 0.00015 0.00022 0.00025 -0.00017 -0.00002 -0.00008 -0.00017 0.00024 -0.00014 -0.00012 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-0.00053 -0.00047 -0.00094 -0.00091 -0.00084 -0.00053 -0.00050 -0.00044 -0.00095 -0.00077 -0.00098 -0.00113 -0.00095 -0.00116 -0.00074 -0.00056 -0.00076 3.54705 3.06185 3.07021 3.66037 2.80994 2.97102 2.89647 2.92277 2.09817 2.92626 2.92434 2.10104 2.08142 2.08319 2.08855 2.08785 2.08449 2.08897 2.08857 2.08972 2.08872 2.08933 2.08960 2.89405 2.09103 2.09217 2.08989 2.08464 2.08464 1.93369 1.88850 1.63630 2.07377 1.92221 1.95942 1.97579 1.89875 1.99411 1.85270 1.94763 1.87300 1.89153 1.98365 1.93407 1.85769 1.93162 1.88072 1.87024 1.92458 1.78178 1.77827 2.01481 1.99136 1.94542 1.94620 1.94130 1.93631 1.87390 1.88966 1.87348 1.94208 1.92207 1.96171 1.87476 1.88526 1.87453 1.94605 1.92476 1.94604 1.87491 1.88584 1.88356 1.83898 1.91127 1.90969 1.94453 1.94657 1.91130 1.90969 1.93477 1.93512 1.89433 1.89233 1.89664 1.50403 -0.79780 -2.80348 -2.74405 1.38907 -0.62346 -0.75852 -2.90858 1.36208 1.59455 -0.55551 -2.56803 2.93564 -1.25426 0.84076 1.14020 -2.95486 -0.92714 -1.04886 1.13927 -3.11620 -3.13230 -0.94418 1.08354 2.87522 -1.40052 0.88664 -1.19204 0.81540 3.10256 0.87773 2.88517 -1.11085 1.12452 -3.06744 -0.98334 -1.03856 1.05267 3.13677 -3.09723 -1.00600 1.07810 1.11454 -3.09175 -1.00247 -1.07489 1.00200 3.09128 -3.11458 -1.03770 1.05158 -1.18217 3.01965 0.92742 1.03492 -1.04645 -3.13867 3.08107 0.99971 -1.09252 3.12462 -1.06993 1.03825 1.05345 -3.14110 -1.03293 -1.08819 1.00044 3.10862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000035 0.009770 0.002752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.051599e-06 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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 7 11 6 7 8 13 9 10 14 15 16 17 18 19 20 21 22 23 24 25 12 26 27 28 29 30 1.8774 1.6199 1.6243 1.9373 1.487 1.5722 1.5328 1.5468 1.1103 1.5486 1.5476 1.1118 1.1014 1.1024 1.1052 1.1048 1.103 1.1054 1.1052 1.1058 1.1053 1.1056 1.1057 1.5315 1.1065 1.1071 1.106 1.1031 1.1031 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 2 2 2 3 3 4 1 6 6 6 7 7 8 5 5 5 9 9 10 1 1 1 5 5 15 5 5 5 17 17 18 6 6 6 20 20 21 6 6 6 23 23 24 2 2 2 12 12 26 11 11 11 28 28 29 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 7 4 7 7 11 7 8 13 8 13 13 9 10 14 10 14 14 5 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 110.8133 108.2305 93.7213 118.7722 110.1735 112.2622 113.2452 108.7994 114.2819 106.1674 111.566 107.2986 108.3648 113.6743 110.821 106.4416 110.6621 107.7483 107.1462 110.2419 102.0937 101.9326 115.4374 114.0862 111.4622 111.5027 111.2124 110.9414 107.3771 108.2743 107.3513 111.2726 110.1233 112.3903 107.4186 108.0214 107.408 111.4918 110.2818 111.4917 107.4294 108.0554 107.9269 105.3467 109.5032 109.4075 111.4253 111.5509 109.5087 109.4016 110.8517 110.8743 108.5379 108.4293 108.6801 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 5 5 5 10 10 10 14 14 14 5 5 5 9 9 9 14 14 14 2 2 2 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 2 2 2 7 7 7 7 7 7 7 7 7 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 11 5 15 16 5 15 16 5 15 16 12 26 27 9 10 14 9 10 14 9 10 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 28 29 86.2484 -45.6143 -160.5203 -157.1656 79.6591 -35.6649 -43.3846 -166.5599 78.1162 91.4036 -31.7716 -147.0956 168.3104 -71.7521 48.2743 65.3965 -169.2283 -53.0555 -60.0221 65.3531 -178.4741 -179.4065 -54.0313 62.1415 164.6151 -80.3817 50.6465 -68.3969 46.6062 177.6345 50.1532 165.1563 -63.8154 64.1778 -176.0048 -56.5944 -59.7711 60.0464 179.4568 -177.6823 -57.8648 61.5455 63.9284 -177.0737 -57.3674 -61.5314 57.4664 177.1727 -178.3731 -59.3752 60.3311 -67.7013 173.0435 53.164 59.3503 -59.9049 -179.7844 176.5628 57.3076 -62.5719 179.0824 -61.258 59.5433 60.4233 -179.9172 -59.1159 -62.3066 57.3529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.14879999999994 AuxInfo=1/0/N:12,9,10,8,11,7,6,5,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s6;s2;s11;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.687361 0.000000 1.440833 2.513585 0.000000 1.441835 2.510952 2.483382 0.000000 2.715553 3.996188 3.184631 3.326685 0.000000 4.082776 5.067565 4.481580 4.809436 1.557855 0.000000 1.741770 2.571484 2.644099 2.657304 1.543343 2.539926 0.000000 3.253562 4.673806 3.932175 3.176151 1.529102 2.571523 2.528531 0.000000 4.810641 5.541349 5.551780 5.329546 2.577934 1.531764 3.124638 3.056679 0.000000 5.196437 6.390738 5.334709 5.814884 2.536873 1.533732 3.885873 3.119605 2.519075 0.000000 2.676506 1.447433 3.116696 3.082643 5.288903 6.459589 3.958409 5.827662 6.972826 7.719549 0.000000 3.952150 2.353972 4.451104 4.418106 6.337313 7.304192 4.866110 6.975801 7.637188 8.676624 1.517646 0.000000 2.796941 4.224999 2.721856 3.539481 1.124043 2.164647 2.175101 2.164030 3.509144 2.659344 5.376505 6.539363 0.000000 4.195196 4.931306 4.424906 5.194578 2.171710 1.120943 2.670635 3.507548 2.158158 2.156215 6.318674 7.032923 2.500608 0.000000 2.386458 2.817136 3.584568 2.882418 2.180919 2.883626 1.112326 2.709046 2.886586 4.320804 4.196118 4.911193 3.094945 3.153795 0.000000 2.377428 2.681236 2.945809 3.570408 2.188355 2.629992 1.112191 3.479222 3.250608 4.033071 4.089129 4.760302 2.619745 2.284022 1.746602 0.000000 3.751948 4.918629 4.698875 3.526586 2.192382 2.851865 2.830540 1.096060 2.744243 3.557334 6.109064 7.114729 3.099726 3.833280 2.557689 3.760859 0.000000 2.868186 4.380748 3.553146 2.405880 2.199392 3.541304 2.780789 1.100556 4.076028 4.101862 5.333571 6.598989 2.542537 4.352971 3.008996 3.847833 1.759832 0.000000 4.189925 5.693761 4.632773 4.095408 2.179259 2.833325 3.490347 1.096351 3.401298 2.799988 6.818005 8.014361 2.492040 3.856006 3.746022 4.332880 1.765125 1.765239 0.000000 5.142414 6.017923 5.973512 5.377041 2.882884 2.188892 3.609282 2.776109 1.096217 2.787406 7.399788 8.149922 3.850542 3.090735 3.247558 4.012108 2.214957 3.799916 2.966480 0.000000 5.795575 6.425744 6.450228 6.399827 3.529730 2.179978 4.074682 4.081926 1.096074 2.770421 7.871088 8.434314 4.330585 2.486011 3.859326 3.988479 3.776959 5.132150 4.275062 1.763060 0.000000 4.479659 4.917052 5.403664 5.009661 2.825327 2.188920 2.792613 3.364109 1.094348 3.485192 6.342498 6.856059 3.854457 2.522249 2.260321 2.843545 2.908113 4.220040 3.987412 1.766813 1.765420 0.000000 5.510450 6.829535 5.755745 5.867577 2.839584 2.191753 4.303736 2.842011 2.796091 1.095959 8.125171 9.159609 3.056399 3.090364 4.609027 4.687939 3.194579 3.820989 2.214725 2.617048 3.143656 3.808967 0.000000 6.128488 7.188567 6.265084 6.817758 3.500163 2.182404 4.697416 4.127262 2.766703 1.095834 8.556027 9.407800 3.664699 2.489780 5.043793 4.664681 4.410204 5.150896 3.799977 3.124924 2.565975 3.777482 1.763273 0.000000 5.173204 6.455527 5.014391 5.873905 2.764858 2.190448 4.125363 3.471937 3.485115 1.095581 7.692587 8.732540 2.415282 2.512661 4.792049 4.230752 4.167619 4.273112 3.088948 3.805515 3.776881 4.345804 1.767112 1.765108 0.000000 2.893793 2.078073 2.784159 3.467323 5.497560 6.695375 4.322877 6.137133 7.420975 7.832444 1.107004 2.191399 5.356223 6.482411 4.802991 4.379580 6.591385 5.615444 7.038225 7.894596 8.301387 6.905401 8.288506 8.682998 7.650234 0.000000 2.880062 2.079469 3.494442 2.729156 5.527676 6.825598 4.302135 5.776065 7.264780 8.043128 1.107150 2.191618 5.667183 6.855741 4.415719 4.682863 5.999279 5.123371 6.757097 7.537294 8.236014 6.650611 8.309118 8.945845 8.052249 1.819468 0.000000 4.818687 3.332766 5.183464 5.141942 7.326563 8.352854 5.890853 7.904222 8.715355 9.695800 2.171898 1.095587 7.464681 8.086020 5.955992 5.818520 8.066081 7.436932 8.928468 9.201999 9.525254 7.939566 10.161951 10.451131 9.704676 2.566560 2.568128 0.000000 4.215377 2.605965 5.008764 4.523184 6.400079 7.289370 4.884022 6.932468 7.400591 8.732919 2.170415 1.098328 6.782833 7.087461 4.678793 4.831717 6.900348 6.608828 8.011304 7.858721 8.182699 6.522728 9.163073 9.430574 8.923752 3.104440 2.535730 1.777044 0.000000 4.222894 2.603063 4.556111 4.987795 6.372589 7.168763 4.899282 7.224632 7.546315 8.542897 2.170239 1.098404 6.531479 6.735861 5.032172 4.545156 7.402858 6.983621 8.240369 8.188703 8.243425 6.771338 9.142532 9.186865 8.572021 2.536487 3.104479 1.777051 1.761959 0.000000 1.7136295 0.3722843 0.3508658 -9.94347 -9.92794 -9.91733 -9.89208 -9.88950 -9.88650 -9.88402 -7.93728 -5.95670 -5.95465 -5.95255 -1.11030 -0.97516 -0.95786 -0.78704 -0.73679 -0.69895 -0.66352 -0.62803 -0.60274 -0.57021 -0.53459 -0.51739 -0.49646 -0.45608 -0.44457 -0.43231 -0.42759 -0.40816 -0.39688 -0.38220 -0.37360 -0.36689 -0.36543 -0.34471 -0.34021 -0.33160 -0.33024 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17.9520 -17.2582 4.2603 29.5875 5.0800 -687.6141 -659.0171 -173.4091 6.5613 10.0575 -16.6713 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 0 176.14879999999994 AuxInfo=1/0/N:12,9,10,8,11,7,6,5,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s6;s2;s11;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.877431 0.000000 1.619947 2.882758 0.000000 1.624287 2.840961 2.792048 0.000000 2.856111 4.153271 3.218744 3.733434 0.000000 4.251818 5.185940 4.604665 5.188156 1.572164 0.000000 1.937328 2.783903 2.922686 2.962403 1.532760 2.524710 0.000000 3.336129 4.956675 3.769238 3.546042 1.546808 2.619997 2.546550 0.000000 4.982494 5.735889 5.718613 5.621876 2.612482 1.548598 3.102942 3.163927 0.000000 5.373100 6.508073 5.369083 6.267661 2.568334 1.547576 3.894356 3.160341 2.546457 0.000000 2.817696 1.486972 3.623510 3.183295 5.480432 6.622516 4.158441 6.072401 7.132304 7.914672 0.000000 4.132861 2.400403 4.992841 4.533857 6.516847 7.439694 5.069444 7.249727 7.792021 8.828127 1.531484 0.000000 2.894065 4.247145 2.662670 3.999923 1.110345 2.162567 2.143441 2.169731 3.526950 2.707284 5.522895 6.641569 0.000000 4.361560 4.951615 4.634276 5.547783 2.167327 1.111817 2.655315 3.535012 2.164255 2.155376 6.432295 7.102487 2.456438 0.000000 2.420859 3.031383 3.754045 2.900762 2.238935 3.003720 1.101446 2.778553 3.024734 4.445686 4.264158 5.046083 3.099803 3.274850 0.000000 2.419019 2.573078 3.196831 3.725212 2.223461 2.743155 1.102389 3.533262 3.386614 4.145568 4.057062 4.734474 2.558175 2.403431 1.821258 0.000000 3.792505 5.230903 4.574400 3.713845 2.206171 2.929002 2.817818 1.105160 2.892396 3.633537 6.311844 7.379697 3.103397 3.896948 2.608008 3.834896 0.000000 2.891427 4.688211 3.243603 2.809154 2.202261 3.575403 2.815418 1.104828 4.190163 4.123052 5.601980 6.911383 2.508007 4.357578 3.061387 3.850902 1.780831 0.000000 4.290526 5.957934 4.425608 4.520863 2.197471 2.860910 3.507446 1.103021 3.487497 2.818077 7.080469 8.289187 2.526926 3.860777 3.822528 4.389790 1.789558 1.778813 0.000000 5.292156 6.271209 6.060369 5.648945 2.914061 2.205039 3.580835 2.884565 1.105405 2.822138 7.585083 8.348116 3.885856 3.098472 3.350415 4.128749 2.362918 3.928915 3.066056 0.000000 5.980660 6.594148 6.642450 6.701654 3.562142 2.190285 4.064827 4.183430 1.105220 2.771756 8.021534 8.569663 4.340602 2.494268 4.022098 4.146848 3.933481 5.240267 4.348587 1.781817 0.000000 4.662872 5.138042 5.653150 5.245080 2.880372 2.219359 2.786135 3.507485 1.105805 3.525523 6.489947 7.010966 3.875197 2.534780 2.422474 2.984115 3.088699 4.381305 4.106333 1.789149 1.782018 0.000000 5.700809 7.030840 5.749634 6.341140 2.894305 2.206790 4.326551 2.905268 2.807592 1.105261 8.374688 9.376673 3.157233 3.093101 4.728994 4.807524 3.271361 3.883466 2.268145 2.632045 3.120112 3.843885 0.000000 6.302766 7.264028 6.331122 7.252298 3.529687 2.191701 4.692911 4.192668 2.793714 1.105604 8.713092 9.508654 3.696451 2.472903 5.178699 4.775509 4.525076 5.195069 3.848856 3.177371 2.561396 3.803995 1.782135 0.000000 5.326128 6.513202 4.991448 6.345982 2.777192 2.207157 4.136795 3.458517 3.519280 1.105748 7.876356 8.861950 2.451103 2.526015 4.894479 4.317932 4.192773 4.223196 3.047680 3.839721 3.794692 4.392485 1.789373 1.788192 0.000000 3.111777 2.129364 3.407282 3.590795 5.841390 7.055155 4.688498 6.442639 7.757583 8.221165 1.106544 2.192705 5.676453 6.836055 4.995017 4.568938 6.839796 5.878988 7.369252 8.219054 8.649412 7.225511 8.699995 9.053216 8.035154 0.000000 2.899416 2.128597 3.906774 2.656892 5.620997 6.865108 4.343143 5.938096 7.252801 8.154009 1.107143 2.194738 5.777510 6.844147 4.253635 4.498851 6.065135 5.359986 6.967174 7.555606 8.212422 6.596362 8.479227 9.011209 8.184700 1.807885 0.000000 4.961856 3.375021 5.732157 5.147262 7.502224 8.494316 6.078379 8.138180 8.843631 9.866333 2.166531 1.105951 7.597296 8.186428 6.023793 5.807372 8.260416 7.704589 9.177474 9.354470 9.643433 8.054386 10.382194 10.576466 9.873468 2.528363 2.542770 0.000000 4.350143 2.658730 5.478669 4.623411 6.475795 7.279206 4.959457 7.173243 7.414271 8.747235 2.182869 1.103091 6.777595 6.975744 4.721337 4.647956 7.145244 6.936543 8.248908 7.951155 8.157208 6.531020 9.266757 9.375393 8.917581 3.109428 2.531882 1.793228 0.000000 4.482028 2.644557 5.127875 5.206693 6.647567 7.434739 5.242728 7.577529 7.881847 8.787478 2.183145 1.103079 6.674466 6.943370 5.375217 4.692199 7.792874 7.329916 8.572948 8.558069 8.568951 7.137852 9.447177 9.391891 8.760782 2.540955 3.111079 1.791995 1.792494 0.000000 1.4489366 0.3523746 0.3263681 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 30686 LenC2= 5770 LenP2D= 18534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.87D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -937.751255325022 -937.827287509581 -0.076032184559 -938.231474755608 -0.404187246026 -938.233551780594 -0.002077024986 -938.354829509596 -0.121277729002 -938.371079859467 -0.016250349871 -938.372264996489 -0.001185137021 -938.372334528253 -0.000069531764 -938.372339350935 -0.000004822683 -938.372341188957 -0.000001838021 -938.372381796090 -0.000040607134 -938.372382242059 -0.000000445968 -938.372382232218 0.000000009841 -938.372382252581 -0.000000020363 -938.372382256361 -0.000000003781 -938.372382256540 -0.000000000178 -938.372382256548 -0.000000000008 -938.372382256571 -0.000000000023 -938.372382257 18 9.363413890956e+02 -4.064406750008e+03 1.260831008559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.02858816e-01 -1.22004821e+00 1.41535320e-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 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011399246 -0.120644963 0.014867991 0.016348668 -0.056140317 0.004224139 -0.000229640 0.082207897 -0.176498827 0.019191916 0.115525907 0.154527159 0.000246531 0.004794256 -0.010737995 0.002753500 -0.002473630 -0.007954476 -0.056784612 -0.053455629 0.008547860 -0.000989170 0.009950098 0.004758052 -0.000217620 -0.002190029 0.002004289 -0.002124916 0.000175929 -0.002151750 0.012493784 0.007479063 -0.000946251 0.001439201 -0.005232213 0.000358346 0.000392686 -0.004992828 0.005790555 -0.001390681 0.003607094 0.003431629 0.008308450 0.010150612 -0.001802693 0.007266998 0.010175466 -0.002487677 0.000251305 -0.004202945 0.004308160 0.001864154 0.001060166 -0.000795096 -0.004061782 0.002460267 -0.001298846 -0.002398836 0.003350590 0.003787368 -0.003746311 -0.003847819 -0.002284248 0.005532687 -0.004916049 0.002882709 -0.002032933 0.003032665 0.004893653 -0.004189173 -0.004825225 -0.001086964 0.001993804 0.003730073 -0.005520104 0.004019278 0.001429021 0.001011880 0.003806215 0.001153692 -0.001541729 0.005633479 0.002862533 -0.000428999 -0.000879456 0.000269101 0.004258781 -0.001098278 -0.000492782 -0.004116914 0.176498827 0.033575756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.453633104698 -938.453676470185 -0.000043365487 -938.453664433086 0.000012037099 -938.453676975455 -0.000012542369 -938.453677439745 -0.000000464290 -938.453677470482 -0.000000030737 -938.453677492223 -0.000000021741 -938.453677492892 -0.000000000669 -938.453677492908 -0.000000000016 -938.453677492901 0.000000000008 -938.453677493 10 9.346741442196e+02 -3.978046629686e+03 1.219196485695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.299353 -18.797236 -18.775182 -18.775033 -9.961089 -9.953019 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0.03586 0.10113 0.04247 0.10058 0.17475 -0.16999 0.03401 -0.00314 0.08487 -0.00957 -0.01957 -0.10385 -0.01018 -0.13025 -0.04127 0.00161 -0.00285 0.00268 0.00592 -0.00531 0.00542 -0.00201 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74111 1.22727 0.97873 1.00459 1.16792 0.54843 1.79740 1.79590 1.79582 0.21022 0.20953 0.20819 0.68943 0.67983 0.69549 0.55053 0.42134 0.25676 1.13270 0.85907 0.96481 0.96069 0.95890 1.02993 1.31643 0.25816 0.41904 0.51125 1.13288 0.85888 0.98192 1.01898 1.19228 1.10457 0.95853 0.49226 0.42344 0.35671 1.13288 0.85889 0.98070 1.01880 1.18163 1.16457 0.90996 0.49119 0.45618 0.33427 1.17435 0.81414 0.72245 0.58030 0.82355 0.87345 0.91440 -0.01068 0.02857 0.06942 1.17438 0.81415 0.72398 0.57145 0.85062 0.86265 0.87872 0.02792 0.05924 0.06554 1.17445 0.81392 0.73314 0.79503 0.79789 0.83789 0.97105 0.09251 0.15116 0.29864 1.17422 0.81434 0.72132 0.71706 0.93001 0.89977 0.88661 0.23270 0.19162 0.16531 1.17425 0.81433 0.72332 0.70203 0.91602 0.90484 0.88548 0.23433 0.21202 0.16121 1.17426 0.81431 0.72451 0.70391 0.87851 0.91049 0.91425 0.16513 0.21061 0.22419 1.17444 0.81428 0.74980 0.60180 0.68387 0.92073 0.97229 0.00585 0.10552 0.19574 1.17424 0.81437 0.72800 0.67834 0.90026 0.87469 0.93793 0.18284 0.13454 0.23135 0.50988 0.24162 0.51655 0.28261 0.50535 0.20630 0.50442 0.19662 0.51049 0.27363 0.50840 0.24362 0.51160 0.25985 0.51057 0.26674 0.51039 0.26972 0.51330 0.26457 0.51086 0.27439 0.51031 0.27175 0.51077 0.26806 0.51452 0.26402 0.51078 0.25212 0.50612 0.27825 0.50866 0.26114 0.50873 0.25817 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 S O O O C C C C C C C C H H H H H H H H H H H H H H H H H H 1.021509 -0.410992 -0.520440 -0.529074 0.010045 -0.028644 -0.665692 -0.732954 -0.727826 -0.720161 -0.224310 -0.656555 0.248497 0.200833 0.288346 0.298954 0.215880 0.247980 0.228554 0.222693 0.219895 0.222129 0.214742 0.217937 0.221167 0.221462 0.237104 0.215630 0.230198 0.233094 0.00000 -6.44173230e-01 -1.42048771e+00 1.28055729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6373 -3.6105 0.3255 3.9778 -68.3272 -89.5206 -88.6698 -4.1698 -0.4727 0.2295 13.8453 -7.3480 -6.4973 -4.1698 -0.4727 0.2295 43.0819 -28.2160 -1.4677 -15.0688 -13.9774 -5.5290 -12.2787 -16.6844 0.5071 -4.3515 -3394.1536 -733.1823 -407.9152 -21.8847 17.8375 -26.4164 2.6711 23.3075 -4.4141 -735.2211 -695.7572 -201.0292 -0.6819 10.0120 -20.8310 0 -938.4536775 4.338E-9 5.266E-5 10.2936485,-5.4630953,-4.8305532,-3.1001215,-0.351456,0.1706291 C01 [X(C8H18O3S1)] -0.6441732 -1.4204877 0.1280557 @ 0.000041921 -0.000273252 -0.000036027 -0.000044817 0.000061298 0.000004728 -0.000051039 0.000021397 -0.000132533 0.000071245 0.000049238 0.000217212 0.000061799 0.000090171 0.000058365 -0.000098904 -0.000046588 -0.000033744 -0.000043446 0.000036323 -0.000025741 -0.000023228 -0.000079049 -0.000084917 0.000041800 0.000065569 -0.000034368 0.000066442 0.000015939 0.000019394 -0.000093617 -0.000004358 -0.000013543 0.000035660 0.000057959 0.000024946 -0.000030460 -0.000017011 0.000007328 0.000025668 0.000011951 -0.000007276 0.000011055 -0.000011246 -0.000008774 0.000047631 0.000027743 -0.000002604 0.000015403 0.000000200 0.000030604 0.000001108 0.000025502 0.000008868 -0.000031609 0.000008875 0.000008558 -0.000003641 0.000004546 0.000014253 -0.000014765 0.000008618 -0.000013282 0.000010529 -0.000019164 -0.000004252 -0.000018718 0.000037278 0.000019417 -0.000007167 0.000002555 -0.000009710 -0.000001507 0.000026254 -0.000006018 0.000030923 -0.000012878 0.000015313 0.000029831 -0.000017105 0.000002985 -0.000007557 -0.000017793 -0.000007402 -0.000012031 -0.000028721 0.000010716 -0.000008510 -0.000024253 -0.000022496 176.14879999999994 AuxInfo=1/0/N:12,9,10,8,11,7,6,5,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s6;s2;s11;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000229586 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H18O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:12,9,10,8,11,7,6,5,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s6;s2;s11;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6002.inp" -scrdir="/scratch/" chk=000229586-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 000229586 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 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000251 0.000053 0.085958 0.030601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.028880e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.7223588001 164 372 164 53 53 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 30 30 30 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 0 176.14879999999994 AuxInfo=1/0/N:12,9,10,8,11,7,6,5,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s6;s2;s11;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.877431 0.000000 1.619948 2.882758 0.000000 1.624286 2.840961 2.792048 0.000000 2.856111 4.153271 3.218745 3.733433 0.000000 4.251818 5.185941 4.604666 5.188156 1.572164 0.000000 1.937328 2.783903 2.922687 2.962402 1.532759 2.524710 0.000000 3.336129 4.956676 3.769238 3.546042 1.546809 2.619998 2.546550 0.000000 4.982493 5.735889 5.718614 5.621876 2.612481 1.548598 3.102942 3.163927 0.000000 5.373100 6.508073 5.369083 6.267660 2.568333 1.547576 3.894355 3.160341 2.546456 0.000000 2.817696 1.486972 3.623510 3.183294 5.480431 6.622516 4.158441 6.072400 7.132303 7.914672 0.000000 4.132860 2.400403 4.992841 4.533857 6.516846 7.439694 5.069444 7.249727 7.792021 8.828126 1.531484 0.000000 2.894065 4.247144 2.662671 3.999923 1.110346 2.162567 2.143441 2.169731 3.526950 2.707284 5.522895 6.641568 0.000000 4.361560 4.951615 4.634276 5.547782 2.167327 1.111816 2.655314 3.535012 2.164255 2.155375 6.432294 7.102487 2.456437 0.000000 2.420858 3.031384 3.754045 2.900761 2.238934 3.003720 1.101446 2.778553 3.024734 4.445686 4.264158 5.046082 3.099802 3.274849 0.000000 2.419019 2.573078 3.196831 3.725212 2.223461 2.743156 1.102389 3.533263 3.386614 4.145567 4.057062 4.734474 2.558175 2.403430 1.821258 0.000000 3.792505 5.230903 4.574401 3.713845 2.206171 2.929003 2.817818 1.105160 2.892397 3.633537 6.311844 7.379697 3.103398 3.896948 2.608008 3.834897 0.000000 2.891427 4.688210 3.243603 2.809153 2.202261 3.575403 2.815418 1.104828 4.190163 4.123052 5.601980 6.911382 2.508007 4.357577 3.061386 3.850902 1.780831 0.000000 4.290525 5.957934 4.425609 4.520863 2.197471 2.860910 3.507445 1.103020 3.487497 2.818076 7.080468 8.289186 2.526926 3.860776 3.822527 4.389790 1.789558 1.778813 0.000000 5.292155 6.271209 6.060369 5.648944 2.914061 2.205039 3.580834 2.884565 1.105405 2.822137 7.585082 8.348115 3.885856 3.098471 3.350414 4.128748 2.362918 3.928914 3.066055 0.000000 5.980660 6.594148 6.642450 6.701653 3.562141 2.190284 4.064827 4.183430 1.105219 2.771755 8.021534 8.569663 4.340602 2.494268 4.022098 4.146848 3.933481 5.240267 4.348586 1.781817 0.000000 4.662872 5.138043 5.653151 5.245079 2.880372 2.219358 2.786135 3.507486 1.105805 3.525522 6.489947 7.010965 3.875197 2.534779 2.422474 2.984115 3.088700 4.381306 4.106333 1.789149 1.782018 0.000000 5.700809 7.030840 5.749635 6.341140 2.894305 2.206790 4.326551 2.905268 2.807592 1.105262 8.374688 9.376673 3.157234 3.093101 4.728994 4.807524 3.271361 3.883466 2.268145 2.632045 3.120112 3.843885 0.000000 6.302766 7.264029 6.331123 7.252298 3.529687 2.191701 4.692911 4.192668 2.793714 1.105604 8.713092 9.508655 3.696451 2.472903 5.178699 4.775509 4.525076 5.195069 3.848856 3.177371 2.561396 3.803994 1.782135 0.000000 5.326128 6.513202 4.991448 6.345981 2.777192 2.207157 4.136794 3.458517 3.519280 1.105748 7.876356 8.861950 2.451102 2.526015 4.894478 4.317932 4.192773 4.223195 3.047680 3.839720 3.794691 4.392485 1.789373 1.788192 0.000000 3.111777 2.129364 3.407281 3.590796 5.841390 7.055156 4.688498 6.442640 7.757583 8.221164 1.106544 2.192705 5.676453 6.836054 4.995017 4.568938 6.839797 5.878988 7.369252 8.219054 8.649412 7.225512 8.699996 9.053216 8.035154 0.000000 2.899416 2.128597 3.906774 2.656892 5.620997 6.865108 4.343143 5.938096 7.252801 8.154009 1.107143 2.194737 5.777510 6.844146 4.253635 4.498851 6.065135 5.359986 6.967174 7.555606 8.212421 6.596362 8.479228 9.011209 8.184700 1.807886 0.000000 4.961856 3.375021 5.732157 5.147262 7.502223 8.494317 6.078379 8.138180 8.843630 9.866332 2.166531 1.105950 7.597296 8.186428 6.023793 5.807372 8.260416 7.704589 9.177474 9.354469 9.643432 8.054386 10.382194 10.576466 9.873467 2.528363 2.542770 0.000000 4.350142 2.658730 5.478669 4.623411 6.475795 7.279206 4.959457 7.173243 7.414271 8.747235 2.182869 1.103090 6.777595 6.975744 4.721337 4.647956 7.145244 6.936543 8.248908 7.951155 8.157208 6.531020 9.266757 9.375393 8.917580 3.109427 2.531882 1.793228 0.000000 4.482028 2.644556 5.127875 5.206693 6.647567 7.434739 5.242729 7.577529 7.881847 8.787478 2.183145 1.103080 6.674466 6.943369 5.375217 4.692199 7.792875 7.329915 8.572948 8.558069 8.568951 7.137852 9.447177 9.391891 8.760781 2.540955 3.111079 1.791995 1.792494 0.000000 C8H18O3S 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 0 176.14879999999994 AuxInfo=1/0/N:12,9,10,8,11,7,6,5,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s5;s5;s6;s6;s2;s11;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4489368 0.3523746 0.3263682 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 30686 LenC2= 5770 LenP2D= 18534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.87D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -937.789616319316 -938.002783259421 -0.213166940105 -937.605656961905 0.397126297516 -937.628726130986 -0.023069169081 -938.392034679016 -0.763308548030 -938.300055745045 0.091978933970 -938.426158202646 -0.126102457601 -938.452697353062 -0.026539150415 -938.453452383559 -0.000755030497 -938.453602940106 -0.000150556547 -938.453616013835 -0.000013073729 -938.453618138007 -0.000002124172 -938.453674531117 -0.000056393110 -938.453674678803 -0.000000147686 -938.453674327871 0.000000350932 -938.453674979033 -0.000000651163 -938.453675016357 -0.000000037323 -938.453675018724 -0.000000002368 -938.453675019487 -0.000000000762 -938.453675019694 -0.000000000207 -938.453675019698 -0.000000000004 -938.453675020 21 9.346741025980e+02 -3.978046622339e+03 1.219196485921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 402653184 MDV= 311014428 LenX= 311014428 LenY= 310987091 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792003. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.33D-15 1.08D-09 XBig12= 2.08D+02 7.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.33D-15 1.08D-09 XBig12= 1.89D+02 3.40D+00. 90 vectors produced by pass 2 Test12= 6.33D-15 1.08D-09 XBig12= 3.90D-01 1.25D-01. 90 vectors produced by pass 3 Test12= 6.33D-15 1.08D-09 XBig12= 8.62D-05 8.70D-04. 42 vectors produced by pass 4 Test12= 6.33D-15 1.08D-09 XBig12= 5.09D-09 7.36D-06. 3 vectors produced by pass 5 Test12= 6.33D-15 1.08D-09 XBig12= 2.24D-13 6.91D-08. 1 vectors produced by pass 6 Test12= 6.33D-15 1.08D-09 XBig12= 9.12D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.126 -5.426 114.619 -3.097 0.514 106.931 237.016 -18.013 236.655 -14.284 -0.682 246.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1123.400S Fri Jan 5 08:45:34 2018 -88.29936 -18.79724 -18.77518 -18.77503 -9.96109 -9.95302 -9.92953 -9.92252 -9.89810 -9.89469 -9.89266 -9.89185 -7.89050 -5.91031 -5.90923 -5.90721 -0.98792 -0.91198 -0.88701 -0.77219 -0.71604 -0.68822 -0.65785 -0.62577 -0.60449 -0.56228 -0.54870 -0.50245 -0.47085 -0.45283 -0.43476 -0.42617 -0.42263 -0.40867 -0.39328 -0.38427 -0.36683 -0.36397 -0.35955 -0.34631 -0.34099 -0.33291 -0.32938 -0.32189 -0.31957 -0.30053 -0.29390 -0.29052 -0.26122 -0.25449 -0.24878 -0.24674 -0.23368 -0.11348 -0.05840 -0.00758 0.01810 0.06658 0.07649 0.08467 0.09061 0.10335 0.10526 0.10949 0.11283 0.11982 0.13008 0.13240 0.14664 0.15831 0.16088 0.16451 0.16636 0.16695 0.18231 0.18521 0.19114 0.19202 0.19727 0.20429 0.22278 0.22803 0.25205 0.26078 0.26951 0.27079 0.27316 0.28272 0.29383 0.30659 0.31135 0.32246 0.33051 0.33168 0.34919 0.37053 0.38358 0.41153 0.41189 0.42316 0.44937 0.46636 0.47306 0.49279 0.52302 0.53371 0.54948 0.56762 0.61655 0.65422 0.67058 0.68611 0.72606 0.74143 0.76192 0.78356 0.80588 0.84208 0.86262 0.86899 0.90167 0.93079 0.95147 0.95821 0.96110 0.97552 1.00479 1.02648 1.03968 1.04491 1.06435 1.07348 1.08720 1.09718 1.11204 1.12002 1.13745 1.15515 1.18177 1.21524 1.23975 1.24192 1.28697 1.31125 1.35905 1.38379 1.44434 1.67037 5.07464 5.08108 5.19247 7.28394 22.45157 22.48291 22.56380 22.60929 22.61439 22.63316 22.65006 22.65972 41.40264 41.41116 41.47822 191.51000 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 S O O O C C C C C C C C H H H H H H H H H H H H H H H H H H 1.021428 -0.410966 -0.520430 -0.529045 0.010143 -0.028795 -0.665638 -0.732990 -0.727756 -0.720106 -0.224311 -0.656541 0.248471 0.200849 0.288332 0.298938 0.215889 0.247988 0.228556 0.222682 0.219884 0.222120 0.214737 0.217933 0.221162 0.221457 0.237102 0.215626 0.230194 0.233087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 1.021428 -0.410966 -0.520430 -0.529045 0.258614 0.172054 -0.078367 -0.040556 -0.063070 -0.066275 0.234248 0.022367 0.00000 6.54821375e-01 1.41274600e+00 1.56857150e-01 1.67125842e+02 -5.42597124e+00 1.14619362e+02 -3.09705132e+00 5.13850356e-01 1.06931262e+02 -18.7711 -0.0011 -0.0009 -0.0008 5.4345 11.4309 18.7133 35.3341 52.2021 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5056 35.1516 52.0394 60.5000 66.2387 83.3872 143.8693 171.5876 182.6993 200.0312 211.0108 231.6516 237.3175 241.4481 253.1996 282.6238 298.4061 314.3325 360.7764 382.1302 451.2792 465.5332 534.9180 560.3712 607.7004 758.7785 822.5758 833.7739 837.8331 849.1103 885.0626 918.6636 929.0401 940.8290 959.5271 1012.7372 1023.3702 1034.3221 1090.8796 1098.8306 1120.7656 1139.4298 1161.4902 1180.0783 1198.9346 1238.2619 1251.7962 1287.9074 1311.8084 1343.7488 1353.1149 1364.0744 1382.5177 1390.0888 1392.6839 1402.6583 1411.0273 1456.6915 1466.4975 1468.5285 1476.3344 1479.8522 1486.8171 1488.3901 1490.9080 1492.9380 2954.5467 2976.7188 2978.6202 2983.1973 2985.5554 2990.9256 2994.2018 3043.7098 3050.1112 3068.8937 3071.9949 3075.2075 3077.4282 3082.1000 3090.6561 3094.2523 3109.5795 3137.2869 3.2506 4.2620 3.2673 2.9940 1.9979 3.1634 4.0284 1.1887 4.0193 2.8631 2.9634 1.3075 1.0926 1.3036 4.0889 2.5502 4.9673 2.5114 4.4229 2.9422 2.5337 5.5918 2.5670 6.1431 5.1623 2.8482 1.1411 3.3384 2.6946 3.1899 1.8419 1.2024 1.8222 3.7934 1.4090 2.8347 1.5795 1.9205 1.4290 2.0691 2.0456 1.4243 2.1972 1.7410 1.8192 1.2147 1.1433 1.3389 1.2958 1.3719 1.2607 1.3997 1.2059 1.2189 1.1993 1.1858 1.1312 1.0406 1.0475 1.0471 1.0488 1.0461 1.0478 1.0454 1.0540 1.0825 1.0830 1.0359 1.0411 1.0776 1.0538 1.0366 1.0374 1.0562 1.1088 1.0992 1.0998 1.0993 1.0992 1.0988 1.0979 1.0988 1.1022 1.1100 0.0001 0.0031 0.0052 0.0065 0.0052 0.0130 0.0491 0.0206 0.0790 0.0675 0.0777 0.0413 0.0363 0.0448 0.1544 0.1200 0.2606 0.1462 0.3392 0.2531 0.3040 0.7140 0.4328 1.1366 1.1232 0.9662 0.4549 1.3674 1.1144 1.3551 0.8501 0.5979 0.9266 1.9784 0.7643 1.7130 0.9746 1.2105 1.0019 1.4720 1.5139 1.0895 1.7464 1.4284 1.5407 1.0973 1.0555 1.3085 1.3138 1.4595 1.3599 1.5345 1.3581 1.3877 1.3705 1.3746 1.3270 1.3010 1.3273 1.3305 1.3469 1.3498 1.3647 1.3645 1.3803 1.4215 5.5700 5.4082 5.4423 5.6505 5.5341 5.4638 5.4798 5.7648 6.0776 6.0992 6.1149 6.1253 6.1334 6.1498 6.1791 6.1986 6.2792 6.4370 0.8098 0.9655 0.3564 0.7187 2.2005 2.9994 12.0280 0.8014 5.4247 1.6646 1.6701 0.5833 0.0644 0.2146 1.2135 0.3123 10.3866 1.6040 19.2574 8.7276 10.1149 51.2874 7.4166 106.1897 1.1462 10.2523 7.5026 62.5022 19.1597 30.4640 16.0014 0.5104 2.1376 60.5042 1.6168 58.4435 17.0610 22.2929 12.8400 49.4848 5.9290 5.0519 15.3727 3.6536 4.9266 2.9942 2.1394 17.5446 0.4950 4.5493 8.3424 0.3185 21.9924 15.4826 14.7271 24.0599 6.3036 13.0329 2.1450 11.8861 7.7630 8.6237 13.1949 18.4069 6.9950 17.4690 25.9352 36.4082 14.8783 9.1928 33.9949 15.9520 31.6589 2.0474 13.6471 33.3703 4.3286 50.3059 47.8284 42.6685 26.8436 29.4026 34.7261 1.2931 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.02 0.00 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