Gaussian 09 GINC-KIMIK2064 CBGUSER 000005054 EM64L-G09RevD.01 14-Apr-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 104.063 0 1 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2;s3s4;s3;s4;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22621.inp" -scrdir="/scratch/" chk=000005054.chk nprocshared=4 mem=3GB #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 000005054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 4 4 5 6 6 7 7 8 3 13 4 14 5 6 5 7 9 8 10 8 11 12 1.3609 0.9726 1.361 0.9727 1.3948 1.3949 1.3948 1.3948 1.0872 1.3948 1.0866 1.3949 1.0868 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 5 2 2 5 3 3 4 3 3 8 4 4 8 6 6 7 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 14 5 6 6 5 7 7 4 9 9 8 10 10 8 11 11 7 12 12 108.9188 108.9035 120.0131 119.9837 120.0033 120.006 119.9939 120.0001 120.0007 120.385 119.6142 119.9924 120.3489 119.6586 119.9971 120.7237 119.2792 120.0063 119.9954 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 1 1 6 6 1 1 5 5 2 2 7 7 2 2 5 5 3 3 10 10 4 4 11 11 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 3 3 4 4 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 5 6 5 7 4 9 4 9 8 10 8 10 3 9 3 9 8 11 8 11 7 12 7 12 6 12 6 12 -0.0209 -179.9966 -179.9878 -0.036 -179.9757 0.0134 0.0 179.9891 179.9662 -0.0169 -0.0095 -179.9926 179.9661 -0.0231 0.0142 -179.975 -179.9708 0.03 -0.019 179.9819 0.0047 -179.9865 179.9879 -0.0033 0.0095 -179.9993 -179.9914 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1788 LenP2D= 6872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 6.47D-04 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02166 0.02167 0.02207 0.02209 0.14389 0.16000 0.16000 0.16000 0.16023 0.17633 0.20038 0.22148 0.23522 0.24879 0.25199 0.35155 0.35181 0.35201 0.35506 0.41995 0.42533 0.44364 0.46491 0.47127 0.47198 0.51712 0.52755 0.52839 0.53075 RFO step: Lambda=-5.96917454D-05 EMin= 2.15662392D-02 1 2 3 0.00219082 0.00000699 0.00000000 0.00000563 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 2.64790 1.86868 2.65010 1.86805 2.67620 2.67450 2.66700 2.68174 2.07372 2.66669 2.06665 2.67189 2.07513 2.07009 1.94080 1.93430 2.13045 2.03999 2.11275 2.03083 2.14399 2.10837 2.07984 2.12416 2.07918 2.07233 2.08659 2.12426 2.07446 2.10559 2.10313 2.11863 2.08081 2.08375 -0.00012 3.14145 3.14139 -0.00016 3.14158 0.00000 0.00001 -3.14157 -3.14157 0.00000 0.00000 3.14157 -3.14157 0.00001 -0.00002 3.14156 3.14156 -0.00002 0.00001 -3.14157 0.00000 3.14157 -3.14157 0.00000 0.00000 -3.14158 3.14158 0.00000 0.00220 0.00023 0.00246 0.00035 -0.00222 0.00004 0.00037 -0.00225 -0.00074 -0.00137 -0.00045 -0.00012 -0.00066 -0.00008 -0.00042 -0.00018 0.00006 -0.00037 0.00031 -0.00032 -0.00051 0.00083 -0.00071 0.00078 -0.00007 0.00001 -0.00038 0.00036 -0.00035 0.00016 0.00019 -0.00009 0.00017 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00246 0.00066 0.00253 0.00072 -0.00195 0.00039 0.00010 -0.00073 -0.00018 -0.00027 -0.00014 -0.00031 -0.00021 0.00056 -0.00629 -0.00616 0.00118 -0.00368 0.00251 -0.00526 0.00169 0.00357 -0.00337 0.00259 0.00077 -0.00147 -0.00126 0.00274 -0.00248 0.00060 0.00188 0.00125 -0.00027 -0.00098 0.00002 0.00000 -0.00001 0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00470 0.00056 0.00529 0.00079 -0.00402 0.00042 0.00142 -0.00490 -0.00222 -0.00304 -0.00129 0.00043 -0.00190 -0.00042 0.00177 0.00350 -0.00006 -0.00014 0.00020 0.00110 -0.00305 0.00196 -0.00174 0.00383 -0.00209 0.00094 -0.00234 0.00139 -0.00043 0.00036 0.00006 -0.00094 0.00114 -0.00020 0.00003 0.00009 0.00014 0.00001 0.00005 0.00002 -0.00001 -0.00004 -0.00008 -0.00003 -0.00002 0.00003 -0.00008 -0.00005 0.00004 0.00007 0.00009 0.00007 -0.00005 -0.00006 0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00716 0.00122 0.00782 0.00151 -0.00597 0.00081 0.00152 -0.00563 -0.00240 -0.00332 -0.00144 0.00012 -0.00211 0.00014 -0.00451 -0.00266 0.00111 -0.00382 0.00271 -0.00416 -0.00136 0.00552 -0.00510 0.00642 -0.00132 -0.00053 -0.00360 0.00414 -0.00291 0.00096 0.00195 0.00031 0.00088 -0.00118 0.00005 0.00009 0.00013 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 0.00003 -0.00005 -0.00003 0.00003 0.00005 0.00006 0.00003 -0.00002 -0.00005 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 2.65506 1.86990 2.65793 1.86956 2.67023 2.67531 2.66853 2.67611 2.07132 2.66337 2.06521 2.67202 2.07302 2.07022 1.93629 1.93164 2.13156 2.03617 2.11546 2.02667 2.14263 2.11389 2.07474 2.13058 2.07786 2.07180 2.08299 2.12840 2.07155 2.10656 2.10508 2.11894 2.08168 2.08257 -0.00007 3.14153 3.14151 -0.00012 -3.14159 0.00001 -0.00001 3.14158 3.14158 -0.00001 0.00000 -3.14159 3.14157 -0.00002 0.00001 -3.14158 -3.14156 0.00002 -0.00001 3.14157 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002459 0.000665 0.008136 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.786554e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 4 4 5 6 6 7 7 8 3 13 4 14 5 6 5 7 9 8 10 8 11 12 1.4012 0.9889 1.4024 0.9885 1.4162 1.4153 1.4113 1.4191 1.0974 1.4112 1.0936 1.4139 1.0981 1.0954 -DE/DX = 0.0022|-DE/DX = 0.0002|-DE/DX = 0.0025|-DE/DX = 0.0004|-DE/DX = -0.0022|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0023|-DE/DX = -0.0007|-DE/DX = -0.0014|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 3 4 1 1 5 2 2 5 3 3 4 3 3 8 4 4 8 6 6 7 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 14 5 6 6 5 7 7 4 9 9 8 10 10 8 11 11 7 12 12 111.1996 110.8271 122.0656 116.8829 121.0515 116.3578 122.8416 120.8006 119.166 121.7057 119.1283 118.7358 119.5529 121.7113 118.8577 120.6416 120.5007 121.3885 119.2215 119.39 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 13 13 14 14 1 1 6 6 1 1 5 5 2 2 7 7 2 2 5 5 3 3 10 10 4 4 11 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 3 3 4 4 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 5 6 5 7 4 9 4 9 8 10 8 10 3 9 3 9 8 11 8 11 7 12 7 12 6 12 6 -0.007 179.9918 179.9882 -0.0094 -180.0007 0.0002 0.0006 180.0015 180.0013 0.0 0.0 -180.0012 180.0014 0.0005 -0.001 -180.0019 -180.0018 -0.001 0.0008 180.0015 -0.0003 -180.001 180.001 0.0003 -0.0001 180.0006 -180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2;s3s4;s3;s4;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 4.773400 0.000000 1.360934 3.658470 0.000000 3.658446 1.361021 2.415900 0.000000 2.386761 2.386762 1.394809 1.394822 0.000000 2.386486 4.150775 1.394900 2.789754 2.415998 0.000000 4.150578 2.386597 2.789644 1.394800 2.415885 2.416000 0.000000 3.658171 3.658411 2.415835 2.415912 2.789600 1.394772 1.394895 0.000000 2.636470 2.623122 2.159083 2.150896 1.087225 3.403861 3.398556 3.876808 0.000000 2.635116 5.237387 2.158287 3.876368 3.403046 1.086628 3.398405 2.150833 4.305503 0.000000 5.237287 2.641757 3.876360 2.162275 3.405576 3.395925 1.086779 2.147001 4.301773 4.288005 0.000000 4.537044 4.537294 3.400171 3.400232 3.875800 2.154068 2.154210 1.086200 4.963006 2.475497 2.469484 0.000000 0.972607 4.684907 1.912181 3.779726 2.391332 3.187876 4.559836 4.327761 2.212371 3.579006 5.630723 5.292037 0.000000 5.543334 0.972678 4.327790 1.912135 3.187971 4.559662 2.390800 3.779291 3.567489 5.627112 2.217969 4.482968 5.553247 0.000000 3.7670291 1.8292092 1.2313065 -9.90044 -9.89841 -9.89311 -0.99617 -0.99354 -0.78191 -0.68603 -0.67679 -0.57873 -0.56980 -0.52156 -0.46078 -0.45283 -0.43120 -0.38992 -0.37952 -0.35336 -0.34374 -0.33799 -0.30879 -0.30112 -0.27602 -0.21099 -0.19139 -0.03149 -0.01475 0.03585 0.03859 0.09338 0.11591 0.13699 0.15406 0.16531 0.18929 0.20411 0.22564 0.23899 0.27168 0.27978 0.30585 0.32085 0.32792 0.33524 0.36529 0.37385 0.37912 0.39349 0.40062 0.40685 0.42316 0.42642 0.46727 0.47471 0.48896 0.52381 0.54462 0.63168 0.64480 0.65387 0.66474 0.70745 0.71762 0.72214 0.72872 0.86118 0.86707 0.89967 0.91910 0.94978 0.99131 1.01985 1.05368 1.06852 1.14056 1.23363 1.25829 1.43657 1.69871 1.74441 22.24626 22.52541 22.55439 22.64919 22.67664 22.78563 41.51001 41.53139 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 O|O|O|O|O|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 -18.79605 -18.79420 -9.96868 -9.96693 -9.90767 -9.90044 -9.89841 -9.89311 -0.99617 -0.99354 -0.78191 -0.68603 -0.67679 -0.57873 -0.56980 -0.52156 -0.46078 -0.45283 -0.43120 -0.38992 -0.37952 -0.35336 -0.34374 -0.33799 -0.30879 -0.30112 -0.27602 -0.21099 -0.19139 -0.03149 -0.01475 0.03585 0.03859 0.09338 0.11591 0.13699 0.15406 0.16531 0.18929 0.20411 0.22564 0.23899 0.27168 0.27978 0.30585 0.32085 0.32792 0.33524 0.36529 0.37385 0.37912 0.39349 0.40062 0.40685 0.42316 0.42642 0.46727 0.47471 0.48896 0.52381 0.54462 0.63168 0.64480 0.65387 0.66474 0.70745 0.71762 0.72214 0.72872 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-0.34605 0.02583 0.58554 0.04519 0.24724 -0.23332 -0.01610 0.05081 -0.01585 0.00990 -0.07158 -0.00519 -0.00818 0.00544 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13224 0.85949 0.94769 0.88168 1.14173 1.02785 1.31516 0.37176 0.21341 0.52287 1.13223 0.85950 0.94662 0.88089 0.98812 1.18271 1.31597 0.19293 0.39646 0.52355 1.17440 0.81405 0.78139 0.24534 0.82167 0.93440 0.80618 -0.00990 -0.12463 0.19007 1.17440 0.81403 0.78141 0.24504 0.82969 0.92392 0.80910 -0.06184 -0.08335 0.18360 1.17420 0.81417 0.73886 0.52762 0.90414 0.92718 0.85637 0.13183 0.20112 0.28851 1.17427 0.81418 0.74609 0.52011 0.94245 0.90173 0.81710 0.14093 0.08152 0.25609 1.17425 0.81419 0.74190 0.52365 0.93106 0.90124 0.83872 0.18996 0.06470 0.28815 1.17440 0.81415 0.75876 0.48951 0.91831 0.94841 0.75067 -0.06875 0.12844 0.23789 0.51399 0.24446 0.51491 0.23158 0.51834 0.26145 0.51971 0.24769 0.49328 0.15138 0.49252 0.15081 -1.5826 -0.2274 0.0005 1.5988 -43.0496 -39.3925 -50.3298 6.4193 -0.0019 -0.0021 1.2077 4.8648 -6.0725 6.4193 -0.0019 -0.0021 -41.4214 5.6570 0.0006 20.0396 -8.8401 0.0028 0.6037 2.6752 0.0044 0.0014 -616.6068 -337.6003 -52.4753 13.5928 -0.0220 35.1047 -0.0054 0.0045 0.0053 -167.3580 -129.7782 -83.7451 -0.0045 0.0044 -1.3742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2;s3s4;s3;s4;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 4.855710 0.000000 1.401207 3.692806 0.000000 3.737090 1.402374 2.438334 0.000000 2.464935 2.390795 1.416182 1.411318 0.000000 2.399959 4.234961 1.415284 2.834060 2.465008 0.000000 4.228482 2.477722 2.828197 1.419115 2.461057 2.463506 0.000000 3.691081 3.745813 2.432024 2.439227 2.824304 1.411150 1.413906 0.000000 2.748542 2.585331 2.200746 2.168819 1.097366 3.466979 3.447028 3.921512 0.000000 2.605419 5.327967 2.173903 3.927538 3.448995 1.093622 3.461182 2.193116 4.364270 0.000000 5.326451 2.749249 3.926306 2.192764 3.456977 3.456821 1.098113 2.186561 4.352377 4.369351 0.000000 4.565662 4.642247 3.424130 3.432057 3.919747 2.168099 2.172402 1.095443 5.016943 2.520914 2.508856 0.000000 0.988864 4.822511 1.985787 3.925596 2.526000 3.244235 4.702337 4.413861 2.386905 3.577896 5.786559 5.371900 0.000000 5.672830 0.988528 4.415831 1.982329 3.233596 4.709588 2.537687 3.937623 3.557806 5.792314 2.387213 4.664481 5.729420 0.000000 3.6392362 1.7667825 1.1893667 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= 91 91 92 92 92 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1784 LenP2D= 6827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 7.75D-04 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -382.029592106805 -382.081068594010 -0.051476487205 -382.182256636848 -0.101188042837 -382.185312524611 -0.003055887764 -382.189104535899 -0.003792011288 -382.189448383114 -0.000343847215 -382.189452500497 -0.000004117383 -382.189455264805 -0.000002764308 -382.189370831625 0.000084433180 -382.189370941716 -0.000000110091 -382.189370951638 -0.000000009923 -382.189370998982 -0.000000047344 -382.189371001680 -0.000000002697 -382.189371001695 -0.000000000015 -382.189371001709 -0.000000000014 -382.189371001710 -0.000000000001 -382.189371002 16 3.809260108869e+02 -1.585612450344e+03 4.765535917845e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 402653184 MDV= 393455330 LenX= 393455330 LenY= 393446425 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.22627091e-01 -8.94520110e-02 1.89715937e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 0.029682874 -0.000710547 -0.000007911 -0.014877120 0.028399948 -0.000020713 -0.018076086 -0.008128308 0.000014097 0.015129717 -0.010062500 0.000058719 -0.007501536 0.013756258 -0.000022124 0.016374553 -0.015253384 0.000005843 -0.006268647 -0.015379799 -0.000023223 0.000770942 -0.001945415 -0.000004924 -0.002121601 0.007249884 -0.000000551 0.005815160 -0.000046809 -0.000002107 -0.007767624 -0.002858363 0.000001286 0.000478537 -0.005613639 -0.000001238 0.003034609 0.016169895 0.000000111 -0.014673778 -0.005577221 0.000002735 0.029682874 0.010197089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -382.196546673695 -382.196655775828 -0.000109102133 -382.196673787237 -0.000018011409 -382.196722311791 -0.000048524554 -382.196723304544 -0.000000992754 -382.196675376556 0.000047927989 -382.196675404848 -0.000000028292 -382.196675477438 -0.000000072590 -382.196675520950 -0.000000043512 -382.196675524687 -0.000000003737 -382.196675524730 -0.000000000043 -382.196675524743 -0.000000000013 -382.196675524748 -0.000000000005 -382.196675525 13 3.803689755587e+02 -1.573390370880e+03 4.708569666033e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 402653184 MDV= 393455330 LenX= 393455330 LenY= 393446425 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 O O O O O 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 -18.796405 -18.793816 -9.974032 -9.972136 -9.913490 -9.907131 -9.906970 -9.899983 -0.975578 -0.972571 -0.774396 -0.681758 -0.673284 -0.572046 -0.562343 -0.513308 -0.453401 -0.446958 -0.425264 -0.387239 -0.368680 -0.350660 -0.338198 -0.332354 -0.308066 -0.302065 -0.272308 -0.210742 -0.192714 -0.036018 -0.022617 0.029482 0.032516 0.085421 0.104335 0.133026 0.148657 0.156277 0.169758 0.181842 0.220037 0.228336 0.265569 0.273313 0.301417 0.307979 0.330061 0.337072 0.355431 0.364701 0.368771 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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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13230 0.85945 0.94848 0.89800 1.11464 1.02573 1.31603 0.37954 0.23159 0.53223 1.13230 0.85945 0.94821 0.89798 0.97423 1.16481 1.31770 0.20340 0.40901 0.53291 1.17450 0.81407 0.77917 0.30092 0.80286 0.91745 0.79881 -0.02091 -0.11009 0.20043 1.17449 0.81406 0.77927 0.29921 0.80953 0.90828 0.80223 -0.04743 -0.08370 0.19594 1.17425 0.81420 0.73943 0.54124 0.89069 0.92502 0.84380 0.11209 0.18852 0.28548 1.17432 0.81420 0.74716 0.53694 0.93718 0.89149 0.80762 0.13445 0.07958 0.25762 1.17430 0.81423 0.74141 0.53453 0.92393 0.88777 0.82948 0.16963 0.06199 0.28840 1.17443 0.81418 0.75847 0.50346 0.90771 0.94156 0.74789 -0.07244 0.12649 0.24343 0.50811 0.24824 0.51072 0.23709 0.51248 0.26781 0.51566 0.25801 0.48442 0.16012 0.48443 0.15971 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C H H H H H H -0.437991 -0.440005 0.342795 0.348117 -0.514712 -0.380553 -0.425664 -0.145186 0.243652 0.252186 0.219707 0.226335 0.355459 0.355861 0.00000 -6.24435944e-01 -7.29697746e-02 -2.22464211e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5872 -0.1855 -0.0006 1.5980 -41.9791 -39.2923 -50.7751 6.4529 -0.0001 -0.0014 2.0364 4.7232 -6.7596 6.4529 -0.0001 -0.0014 -43.5661 6.5352 -0.0163 21.2328 -6.2539 -0.0081 0.7696 2.9377 -0.0064 -0.0006 -618.6409 -348.7370 -53.3335 15.6217 0.0133 40.3259 0.0017 0.0135 0.0100 -168.3477 -135.1421 -86.5666 -0.0050 0.0009 -0.6191 0 -382.1966755 3.723E-9 0.001352 1.5139936,3.5115925,-5.0255861,4.7976021,-0.0000899,-0.0010315 C01 [X(C6H6O2)] -0.6244359 -0.0729698 -0.0002225 @ 0.002345287 0.000561296 -0.000000763 -0.001853064 0.001602380 -0.000000043 -0.004450637 -0.000194822 -0.000001138 0.002803524 -0.004328465 -0.000004711 0.002610627 0.000982430 0.000001381 -0.000834645 -0.001276854 0.000000395 -0.001247826 0.001663550 0.000000345 0.001271428 0.000862674 -0.000000085 -0.000386123 -0.000750685 0.000000497 -0.000223718 0.000527118 0.000000375 0.000560358 0.000355926 0.000000537 -0.000117070 0.000080516 0.000000313 -0.000253416 0.000202864 0.000001291 -0.000224724 -0.000287929 0.000001606 104.063 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2;s3s4;s3;s4;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000005054 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2;s3s4;s3;s4;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9163.inp" -scrdir="/scratch/" chk=000005054-Freq.chk nprocshared=8 mem=21GB #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 000005054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 12 12 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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| 0.004467 0.001350 0.009084 0.003144 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.370593e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 339.9677540856 92 216 92 29 29 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2;s3s4;s3;s4;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 4.855710 0.000000 1.401206 3.692806 0.000000 3.737090 1.402374 2.438334 0.000000 2.464935 2.390795 1.416181 1.411318 0.000000 2.399959 4.234962 1.415283 2.834061 2.465007 0.000000 4.228482 2.477722 2.828198 1.419115 2.461057 2.463506 0.000000 3.691081 3.745813 2.432025 2.439227 2.824304 1.411151 1.413906 0.000000 2.748542 2.585331 2.200746 2.168818 1.097366 3.466978 3.447028 3.921512 0.000000 2.605418 5.327967 2.173903 3.927538 3.448995 1.093622 3.461182 2.193116 4.364270 0.000000 5.326451 2.749249 3.926306 2.192764 3.456977 3.456822 1.098113 2.186561 4.352377 4.369351 0.000000 4.565662 4.642248 3.424130 3.432058 3.919748 2.168100 2.172403 1.095443 5.016943 2.520914 2.508857 0.000000 0.988865 4.822511 1.985787 3.925596 2.525999 3.244235 4.702337 4.413861 2.386904 3.577896 5.786559 5.371900 0.000000 5.672830 0.988528 4.415831 1.982328 3.233596 4.709588 2.537687 3.937623 3.557805 5.792313 2.387213 4.664481 5.729419 0.000000 C6H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,6,7,5,3,4,1,2/E:(2,3)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2;s3s4;s3;s4;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 3.6392362 1.7667825 1.1893667 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= 1830 NPrTT= 9502 LenC2= 1784 LenP2D= 6827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 7.75D-04 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -382.046162275724 -382.088659790650 -0.042497514925 -382.187576186600 -0.098916395950 -382.192172539005 -0.004596352406 -382.196213040604 -0.004040501599 -382.196719631631 -0.000506591027 -382.196726417539 -0.000006785908 -382.196729718845 -0.000003301306 -382.196676991946 0.000052726899 -382.196677070276 -0.000000078329 -382.196677090716 -0.000000020440 -382.196677131193 -0.000000040478 -382.196677134234 -0.000000003041 -382.196677134241 -0.000000000007 -382.196677134259 -0.000000000018 -382.196677134264 -0.000000000005 -382.196677134 16 3.803689751270e+02 -1.573390366186e+03 4.708569598395e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113533. IVT= 45410 IEndB= 45410 NGot= 2818572288 MDV= 2809374098 LenX= 2809374098 LenY= 2809365193 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10104133. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.06D-15 2.22D-09 XBig12= 2.17D+02 1.02D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.06D-15 2.22D-09 XBig12= 4.74D+01 1.18D+00. 42 vectors produced by pass 2 Test12= 4.06D-15 2.22D-09 XBig12= 2.81D-01 8.08D-02. 42 vectors produced by pass 3 Test12= 4.06D-15 2.22D-09 XBig12= 1.68D-04 2.04D-03. 30 vectors produced by pass 4 Test12= 4.06D-15 2.22D-09 XBig12= 4.10D-08 3.51D-05. 3 vectors produced by pass 5 Test12= 4.06D-15 2.22D-09 XBig12= 2.76D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 4.06D-15 2.22D-09 XBig12= 4.24D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 203 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.707 -2.011 81.696 0.002 -0.002 29.416 195.012 -1.137 165.067 0.005 -0.005 40.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT172.400S 2017-04-14T07:29:10.000+02:00 -18.79640 -18.79382 -9.97403 -9.97214 -9.91349 -9.90713 -9.90697 -9.89998 -0.97558 -0.97257 -0.77440 -0.68176 -0.67328 -0.57205 -0.56234 -0.51331 -0.45340 -0.44696 -0.42526 -0.38724 -0.36868 -0.35066 -0.33820 -0.33235 -0.30807 -0.30207 -0.27231 -0.21074 -0.19271 -0.03602 -0.02262 0.02948 0.03252 0.08542 0.10433 0.13303 0.14866 0.15628 0.16976 0.18184 0.22004 0.22833 0.26557 0.27331 0.30142 0.30798 0.33006 0.33707 0.35543 0.36470 0.36877 0.39270 0.39875 0.40134 0.41676 0.42292 0.46233 0.47146 0.48509 0.51834 0.53897 0.61045 0.63341 0.64640 0.66171 0.68969 0.70590 0.71631 0.72127 0.85222 0.85322 0.89435 0.91688 0.94620 0.98646 1.02414 1.04331 1.05851 1.13725 1.22288 1.25762 1.42702 1.68474 1.73448 22.24428 22.51434 22.54420 22.63370 22.66345 22.75939 41.50308 41.52590 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C H H H H H H -0.437989 -0.439998 0.342815 0.348066 -0.514710 -0.380573 -0.425620 -0.145184 0.243651 0.252188 0.219701 0.226335 0.355457 0.355861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.082532 -0.084138 0.342815 0.348066 -0.271059 -0.128384 -0.205919 0.081151 0.00000 -6.26148998e-01 5.62735376e-02 2.22491515e-04 9.37067263e+01 -2.01055637e+00 8.16964611e+01 2.10628973e-03 -2.37430005e-03 2.94156301e+01 -3.8990 -0.0009 -0.0006 -0.0006 1.2354 17.0734 213.4978 226.4256 309.1777 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 213.4822 226.4101 309.1774 340.4605 365.2947 449.6670 450.5614 508.1357 523.1582 598.0337 676.0311 725.8274 762.3135 839.8781 850.2318 937.0480 953.0769 979.1490 1072.1736 1129.8611 1147.7054 1166.3403 1194.6977 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