Gaussian 09 GINC-KIMIK2025 CBGUSER 000232208 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:14,13,15,5,9,10,12,11,4,7,6,8,3,1,2/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:29OOOC3CC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s3s4;s2s6;s4s6;s7s8;s5;s1s2;s11;s11;s3;s5;s5;s9;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31074.inp" -scrdir="/scratch/" chk=000232208.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232208 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 9 10 11 11 12 12 13 13 13 14 14 15 15 15 6 12 8 12 7 15 5 7 9 11 16 17 8 9 10 10 18 19 13 14 20 21 22 23 24 25 26 27 28 29 1.396 1.4618 1.3863 1.4696 1.3792 1.4481 1.5019 1.4161 1.4106 1.5141 1.1154 1.1086 1.4203 1.3798 1.4144 1.3792 1.0873 1.0829 1.4963 1.3348 1.0977 1.0976 1.0979 1.0978 1.0989 1.0815 1.0767 1.0939 1.0981 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 7 5 5 7 4 4 4 11 11 16 1 1 8 3 3 4 2 2 6 4 4 6 7 7 8 5 5 13 1 1 1 2 2 20 11 11 11 22 22 23 11 11 25 3 3 3 27 27 28 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 12 15 7 9 9 11 16 17 16 17 17 8 9 9 4 10 10 6 10 10 6 18 18 8 19 19 13 14 14 2 20 21 20 21 21 22 23 24 23 24 24 25 26 26 27 28 29 28 29 29 105.7444 105.9032 117.9213 120.1969 119.9279 119.8727 110.8421 109.7645 110.3901 109.5258 111.121 105.0356 110.0178 127.7727 122.2094 113.203 123.5504 123.2457 110.1121 127.5078 122.38 117.0667 121.2353 121.6979 115.2252 123.1163 121.6579 115.5683 121.3757 123.0559 108.2216 108.0912 108.0734 107.6436 107.6328 116.9068 112.4063 111.4605 110.9764 107.118 107.0101 107.6097 122.6461 123.9998 113.348 110.3281 101.5702 110.4879 110.9436 112.0366 111.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 12 12 8 8 8 15 15 7 7 7 7 7 7 9 9 9 5 5 9 9 5 5 7 7 4 4 16 16 17 17 1 1 9 9 1 1 8 8 3 3 4 4 2 2 6 6 5 5 5 14 14 14 5 5 13 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 6 6 12 12 12 8 8 12 12 12 7 7 15 15 15 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 8 9 2 20 21 6 10 1 20 21 4 10 27 28 29 11 16 17 11 16 17 3 10 3 10 6 18 6 18 13 14 13 14 13 14 2 10 2 10 4 18 4 18 8 19 8 19 7 19 7 19 22 23 24 22 23 24 25 26 25 26 0.1996 -179.8321 -0.3054 116.005 -116.5938 -0.1771 179.9509 0.2982 -116.3022 116.872 -178.1132 1.5473 -63.0079 179.2857 61.4334 -93.4114 27.7075 143.0258 86.0223 -152.8587 -37.5404 -0.721 179.6173 179.8449 0.1832 -179.5486 0.3928 -0.113 179.8284 -100.2507 79.7111 138.4896 -41.5486 22.8913 -157.147 -0.0141 179.8657 -179.9844 -0.1047 -179.8886 0.1703 0.0762 -179.8649 -179.8248 0.4601 -0.1979 -179.913 -179.9863 -0.2667 0.156 179.8756 177.9494 -61.7741 58.1503 -2.0116 118.2649 -121.8107 -0.9845 179.9747 178.9743 -0.0665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6491 LenP2D= 21899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.10D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00693 0.00800 0.00908 0.01045 0.01446 0.01656 0.01829 0.01880 0.01922 0.01947 0.01989 0.02049 0.02135 0.02165 0.02215 0.02967 0.03430 0.05232 0.06206 0.07143 0.07280 0.07313 0.09904 0.09977 0.10141 0.10590 0.11580 0.11853 0.13396 0.13876 0.15895 0.15992 0.16000 0.16001 0.16006 0.16030 0.16048 0.16232 0.16448 0.22165 0.22944 0.23897 0.24249 0.24941 0.24980 0.25007 0.25019 0.25077 0.25745 0.27061 0.31659 0.32075 0.32644 0.32804 0.33120 0.33466 0.33790 0.33908 0.33928 0.33948 0.33992 0.33997 0.34376 0.34445 0.35141 0.35566 0.35658 0.36068 0.36549 0.38488 0.39645 0.41073 0.41792 0.43685 0.44475 0.45775 0.47718 0.48893 0.49805 0.58644 RFO step: Lambda=-1.84482894D-07. 1 2 3 0.00137525 0.00000130 0.00000000 0.00000109 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.69079 2.80769 2.68116 2.81626 2.65967 2.76327 2.88329 2.69959 2.68758 2.90069 2.08518 2.09611 2.65305 2.63983 2.69375 2.63968 2.06684 2.06256 2.86882 2.56771 2.08712 2.08591 2.08513 2.09527 2.09138 2.07107 2.07260 2.09303 2.07874 2.09384 1.83747 1.83762 2.05483 2.09855 2.10739 2.07722 1.98733 1.90963 1.89073 1.89905 1.89418 1.88004 1.93050 2.23407 2.11856 2.01132 2.14000 2.13181 1.93326 2.21598 2.13387 2.07065 2.09933 2.11320 2.03419 2.14264 2.10635 2.03173 2.11624 2.13509 1.88556 1.90469 1.90420 1.89924 1.89869 1.96967 1.94754 1.93674 1.93720 1.88740 1.88964 1.86226 2.11924 2.12330 2.04056 1.94338 1.83529 1.94550 1.91228 1.91246 1.91341 0.01597 -3.13640 -0.02471 2.03767 -2.08614 -0.01482 3.13968 0.02432 -2.04154 2.08928 3.13663 -0.01560 -1.06647 -3.13606 1.07508 -1.47242 0.65663 2.70171 1.66099 -2.49314 -0.44807 -0.02923 3.12295 3.12040 -0.01061 -3.12105 0.02381 0.01246 -3.12587 -1.10625 2.05192 3.04205 -0.08296 1.00087 -2.12414 -0.00072 3.12868 -3.13237 -0.00296 -3.13583 0.00248 -0.00605 3.13225 -3.12840 0.01006 0.00183 3.14029 3.13235 -0.00619 0.00502 -3.13351 -3.12360 -1.01741 1.05023 0.00122 2.10740 -2.10814 -0.03415 3.12181 3.12502 -0.00221 0.00009 -0.00002 0.00001 0.00007 0.00003 -0.00001 -0.00003 -0.00008 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00005 0.00008 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00019 0.00009 0.00017 0.00013 0.00016 -0.00008 0.00004 -0.00011 -0.00006 0.00008 -0.00008 -0.00002 -0.00013 -0.00003 -0.00006 -0.00004 0.00003 0.00002 0.00006 0.00006 0.00005 0.00004 -0.00003 0.00002 0.00006 0.00000 0.00001 0.00005 -0.00001 0.00005 -0.00018 -0.00020 -0.00013 -0.00003 0.00005 -0.00002 -0.00022 -0.00003 -0.00008 0.00005 -0.00006 0.00037 0.00008 -0.00008 0.00000 -0.00009 0.00007 0.00003 0.00011 -0.00013 0.00001 0.00000 -0.00005 0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00018 0.00004 0.00004 0.00002 0.00003 -0.00029 0.00000 -0.00007 -0.00014 0.00021 0.00008 -0.00007 -0.00021 -0.00033 0.00055 0.00004 -0.00007 0.00001 0.00009 -0.00010 0.00003 0.00021 0.00002 -0.00032 -0.00017 -0.00048 -0.00019 0.00000 0.00031 0.00015 0.00048 -0.00023 -0.00023 0.00028 0.00019 0.00019 -0.00005 -0.00016 0.00022 -0.00015 -0.00025 0.00012 -0.00013 -0.00013 -0.00004 -0.00004 0.00024 0.00048 0.00014 0.00039 0.00165 0.00143 0.00180 0.00158 0.00137 0.00115 -0.00001 -0.00019 0.00017 -0.00001 0.00009 -0.00016 -0.00012 -0.00037 -0.00009 -0.00014 -0.00009 -0.00015 -0.00009 -0.00004 0.00012 0.00017 0.00001 0.00022 0.00000 0.00023 0.00044 0.00022 0.00030 0.00019 0.00007 -0.00005 0.00011 -0.00015 -0.00013 0.00013 -0.00007 0.00006 -0.00010 -0.00010 0.00012 -0.00003 0.00000 0.00003 0.00008 -0.00008 0.00008 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00007 -0.00003 -0.00004 0.00001 0.00006 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00007 0.00001 -0.00002 0.00002 -0.00008 0.00003 0.00014 -0.00012 -0.00002 0.00006 -0.00008 0.00004 0.00003 0.00008 -0.00002 -0.00006 0.00002 0.00006 -0.00009 0.00000 -0.00005 0.00004 0.00010 -0.00017 0.00007 -0.00014 0.00002 0.00012 -0.00003 0.00010 0.00009 -0.00003 -0.00002 -0.00011 0.00001 0.00010 -0.00020 0.00016 0.00003 -0.00010 -0.00003 -0.00012 0.00016 -0.00001 0.00001 0.00000 0.00008 -0.00005 -0.00002 0.00142 0.00097 -0.00220 -0.00220 -0.00221 -0.00133 -0.00099 0.00218 0.00209 0.00225 -0.00153 -0.00161 0.00151 0.00142 0.00144 -0.00039 -0.00059 -0.00042 -0.00033 -0.00053 -0.00035 0.00014 0.00023 0.00008 0.00017 -0.00018 0.00013 -0.00012 0.00019 -0.00069 -0.00076 -0.00059 -0.00065 -0.00058 -0.00065 -0.00005 -0.00038 0.00036 0.00004 0.00052 0.00020 0.00002 -0.00029 -0.00001 -0.00025 -0.00011 -0.00035 -0.00037 -0.00014 0.00000 0.00024 0.00135 0.00163 0.00144 0.00142 0.00170 0.00151 0.00008 -0.00043 0.00001 -0.00050 0.00030 -0.00006 0.00005 0.00026 0.00009 -0.00002 -0.00006 -0.00022 0.00006 0.00004 -0.00009 0.00001 -0.00005 -0.00011 0.00002 -0.00008 0.00004 0.00004 0.00007 0.00008 0.00012 0.00001 -0.00007 0.00003 0.00011 -0.00002 0.00003 0.00004 -0.00003 0.00007 -0.00015 -0.00021 -0.00005 -0.00002 0.00002 0.00000 -0.00030 0.00000 0.00006 -0.00008 -0.00008 0.00043 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00004 0.00013 -0.00006 -0.00008 0.00001 -0.00010 0.00009 0.00008 -0.00014 0.00006 -0.00017 0.00002 0.00015 0.00015 0.00014 0.00013 -0.00001 0.00001 -0.00040 0.00001 0.00003 -0.00034 0.00037 0.00011 -0.00016 -0.00025 -0.00045 0.00071 0.00003 -0.00007 0.00001 0.00016 -0.00014 0.00001 0.00163 0.00099 -0.00252 -0.00237 -0.00269 -0.00152 -0.00099 0.00249 0.00224 0.00273 -0.00175 -0.00184 0.00179 0.00162 0.00164 -0.00045 -0.00075 -0.00020 -0.00048 -0.00078 -0.00023 0.00001 0.00010 0.00004 0.00013 0.00005 0.00061 0.00002 0.00058 0.00096 0.00067 0.00122 0.00093 0.00079 0.00050 -0.00006 -0.00056 0.00053 0.00003 0.00060 0.00004 -0.00010 -0.00066 -0.00010 -0.00040 -0.00020 -0.00049 -0.00046 -0.00018 0.00012 0.00041 0.00136 0.00185 0.00144 0.00165 0.00214 0.00173 0.00038 -0.00024 0.00007 -0.00054 2.69110 2.80763 2.68121 2.81652 2.65976 2.76325 2.88323 2.69937 2.68764 2.90074 2.08509 2.09612 2.65299 2.63972 2.69377 2.63959 2.06689 2.06260 2.86888 2.56778 2.08724 2.08592 2.08506 2.09530 2.09149 2.07105 2.07262 2.09307 2.07871 2.09391 1.83732 1.83742 2.05477 2.09853 2.10741 2.07722 1.98703 1.90963 1.89079 1.89898 1.89411 1.88047 1.93050 2.23404 2.11859 2.01131 2.14005 2.13177 1.93339 2.21592 2.13379 2.07066 2.09923 2.11328 2.03427 2.14250 2.10641 2.03157 2.11626 2.13524 1.88571 1.90484 1.90433 1.89924 1.89870 1.96927 1.94755 1.93677 1.93686 1.88776 1.88975 1.86209 2.11899 2.12285 2.04127 1.94341 1.83522 1.94551 1.91245 1.91232 1.91342 0.01760 -3.13541 -0.02723 2.03530 -2.08883 -0.01634 3.13869 0.02681 -2.03930 2.09201 3.13488 -0.01745 -1.06468 -3.13444 1.07672 -1.47286 0.65588 2.70151 1.66052 -2.49392 -0.44830 -0.02922 3.12304 3.12044 -0.01048 -3.12100 0.02442 0.01248 -3.12529 -1.10529 2.05259 3.04327 -0.08203 1.00166 -2.12364 -0.00078 3.12812 -3.13184 -0.00294 -3.13522 0.00251 -0.00615 3.13159 -3.12850 0.00967 0.00163 3.13980 3.13188 -0.00636 0.00514 -3.13311 -3.12224 -1.01557 1.05167 0.00286 2.10954 -2.10641 -0.03377 3.12157 3.12509 -0.00275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000021 0.006981 0.001375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.901488e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 9 10 11 11 12 12 13 13 13 14 14 15 15 15 6 12 8 12 7 15 5 7 9 11 16 17 8 9 10 10 18 19 13 14 20 21 22 23 24 25 26 27 28 29 1.4239 1.4858 1.4188 1.4903 1.4074 1.4623 1.5258 1.4286 1.4222 1.535 1.1034 1.1092 1.4039 1.3969 1.4255 1.3969 1.0937 1.0915 1.5181 1.3588 1.1045 1.1038 1.1034 1.1088 1.1067 1.096 1.0968 1.1076 1.1 1.108 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 8 7 5 5 7 4 4 4 11 11 16 1 1 8 3 3 4 2 2 6 4 4 6 7 7 8 5 5 13 1 1 1 2 2 20 11 11 11 22 22 23 11 11 25 3 3 3 27 27 28 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 12 12 15 7 9 9 11 16 17 16 17 17 8 9 9 4 10 10 6 10 10 6 18 18 8 19 19 13 14 14 2 20 21 20 21 21 22 23 24 23 24 24 25 26 26 27 28 29 28 29 29 105.2795 105.288 117.7328 120.238 120.7445 119.0159 113.8656 109.4137 108.3307 108.8076 108.5287 107.7183 110.6094 128.0031 121.3846 115.2404 122.6131 122.1436 110.7674 126.9665 122.2619 118.6396 120.2829 121.0772 116.5505 122.7643 120.685 116.4097 121.2516 122.3315 108.0347 109.1309 109.1027 108.8187 108.787 112.8539 111.5858 110.9672 110.9936 108.14 108.2684 106.6994 121.4234 121.6563 116.9155 111.3475 105.1543 111.469 109.5658 109.5758 109.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 12 12 6 6 6 12 12 8 8 8 15 15 7 7 7 7 7 7 9 9 9 5 5 9 9 5 5 7 7 4 4 16 16 17 17 1 1 9 9 1 1 8 8 3 3 4 4 2 2 6 6 5 5 5 14 14 14 5 5 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 12 12 12 8 8 12 12 12 7 7 15 15 15 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 8 9 2 20 21 6 10 1 20 21 4 10 27 28 29 11 16 17 11 16 17 3 10 3 10 6 18 6 18 13 14 13 14 13 14 2 10 2 10 4 18 4 18 8 19 8 19 7 19 7 19 22 23 24 22 23 24 25 26 25 0.915 -179.7025 -1.4155 116.7497 -119.5271 -0.849 179.8902 1.3935 -116.9714 119.7071 179.7158 -0.894 -61.1044 -179.6832 61.5975 -84.3634 37.6223 154.7964 95.168 -142.8464 -25.6723 -1.675 178.9316 178.7856 -0.6078 -178.823 1.364 0.714 -179.099 -63.3837 117.5663 174.2966 -4.7534 57.3459 -121.7041 -0.0413 179.2603 -179.4713 -0.1698 -179.6696 0.1418 -0.3466 179.4648 -179.2439 0.5767 0.1047 179.9253 179.4702 -0.3544 0.2876 -179.537 -178.9691 -58.2935 60.1737 0.0698 120.7454 -120.7875 -1.9565 178.8663 179.0505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:14,13,15,5,9,10,12,11,4,7,6,8,3,1,2/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:29OOOC3CC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s3s4;s2s6;s4s6;s7s8;s5;s1s2;s11;s11;s3;s5;s5;s9;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374864 0.000000 5.501340 4.920662 0.000000 3.720602 4.148572 2.333750 0.000000 5.008231 5.649812 2.715081 1.501878 0.000000 1.395969 2.300698 4.116743 2.380083 3.764783 0.000000 4.123617 3.694221 1.379198 1.416068 2.529880 2.743739 0.000000 2.307235 1.386326 3.658945 2.779201 4.280602 1.420287 2.359081 0.000000 2.492412 3.609257 3.645628 1.410595 2.521773 1.379773 2.446392 2.451543 0.000000 3.617303 2.480403 2.461461 2.490323 3.852152 2.453046 1.414365 1.379191 2.894330 0.000000 5.635056 6.339566 3.406078 2.483185 1.514082 4.480321 3.359219 5.018421 3.284533 4.608161 0.000000 1.461764 1.469609 5.918934 4.603103 6.034135 2.278791 4.577664 2.279950 3.632574 3.632854 6.677165 0.000000 5.830796 7.008239 4.837318 3.424204 2.546949 4.937121 4.561948 5.786103 3.695797 5.678248 1.496312 7.049379 0.000000 6.392672 6.705969 3.263932 3.197431 2.485656 5.178606 3.576073 5.417120 4.187868 4.767158 1.334775 7.246172 2.489858 0.000000 6.354299 5.240606 1.448096 3.674138 4.158778 5.042154 2.422723 4.214416 4.864393 2.840941 4.747575 6.472059 6.203799 4.349540 0.000000 5.818889 6.140921 2.305963 2.152396 1.115432 4.503975 2.653277 4.760118 3.398729 4.051169 2.159994 6.712287 3.386266 2.697514 3.638676 0.000000 5.113446 6.109105 3.677851 2.155208 1.108629 4.035120 3.372234 4.798355 2.697715 4.586568 2.175132 6.287677 2.621025 3.368158 5.103568 1.764892 0.000000 2.811801 4.459253 4.515367 2.182314 2.748989 2.159258 3.440337 3.443397 1.087256 3.981547 3.354372 4.177591 3.325528 4.470745 5.822594 3.758544 2.548049 0.000000 4.460982 2.797322 2.778856 3.480662 4.730972 3.440031 2.201535 2.154686 3.977198 1.082924 5.432928 4.173845 6.599910 5.389771 2.570875 4.756430 5.527801 5.064379 0.000000 2.082869 2.083914 6.544772 5.252954 6.655652 2.980290 5.226567 2.978241 4.269001 4.265171 7.091832 1.097733 7.368444 7.574193 7.061152 7.398329 6.966632 4.741231 4.730999 0.000000 2.082572 2.083705 6.549722 5.258690 6.664797 2.984372 5.232539 2.982223 4.274310 4.269400 7.464633 1.097639 7.832222 8.109921 7.054744 7.284928 6.805279 4.746903 4.735539 1.870929 0.000000 6.540660 7.664129 5.496854 4.305950 3.501785 5.706874 5.305021 6.494555 4.573287 6.366927 2.167190 7.706076 1.097899 2.645162 6.771204 4.244406 3.696589 4.234161 7.228020 7.896596 8.562581 0.000000 6.440884 7.748088 5.385547 3.978515 2.845884 5.578094 5.195240 6.502068 4.248705 6.389773 2.155478 7.735803 1.097804 3.205292 6.784200 3.539424 2.541682 3.726893 7.330209 8.138338 8.425493 1.766375 0.000000 4.984512 6.411613 5.094274 3.269696 2.811915 4.272639 4.516971 5.294537 3.112687 5.444032 2.150295 6.267025 1.098892 3.219808 6.474997 3.845816 2.759511 2.559995 6.437230 6.543253 7.038220 1.766020 1.772756 0.000000 6.587090 6.530822 2.536228 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5.083656 2.828288 5.502416 6.318468 6.918373 5.283978 1.093647 4.134302 5.481887 6.076423 2.385048 7.006469 6.750213 7.585479 7.438843 7.096621 4.414718 6.160068 1.813980 1.806366 0.000000 0.8913642 0.4305842 0.3123958 -9.95757 -9.95569 -9.94909 -9.90795 -9.90442 -9.90304 -9.89760 -9.88688 -9.87814 -9.86189 -1.03953 -0.97998 -0.95228 -0.78883 -0.73716 -0.69986 -0.69042 -0.65468 -0.63150 -0.60863 -0.58319 -0.55869 -0.55029 -0.48398 -0.47585 -0.46896 -0.46825 -0.44216 -0.42353 -0.41433 -0.40971 -0.40421 -0.39482 -0.38451 -0.36939 -0.36036 -0.35724 -0.33948 -0.32010 -0.31784 -0.31560 -0.31440 -0.30393 -0.30313 -0.28893 -0.27794 -0.23539 -0.21297 -0.20203 -0.15913 -0.02896 -0.01434 0.00432 0.03887 0.04984 0.06366 0.07916 0.09170 0.10136 0.10800 0.11163 0.12210 0.13280 0.13844 0.14555 0.15864 0.16093 0.17200 0.17579 0.18015 0.18763 0.18846 0.18892 0.20626 0.21004 0.21972 0.22726 0.23157 0.24270 0.24792 0.25429 0.25988 0.27262 0.28393 0.28622 0.29229 0.30502 0.31155 0.32193 0.33221 0.33369 0.35058 0.35688 0.36154 0.36795 0.37998 0.38435 0.39219 0.40248 0.41482 0.42107 0.43498 0.44671 0.45042 0.46077 0.46689 0.48980 0.49851 0.51318 0.53337 0.54454 0.57903 0.58582 0.62050 0.63638 0.64187 0.65271 0.66128 0.68164 0.71974 0.75512 0.76305 0.78587 0.81257 0.82157 0.83080 0.83431 0.83837 0.86410 0.89586 0.93241 0.95060 0.95833 0.97159 1.00049 1.03089 1.04292 1.06198 1.06981 1.08755 1.09508 1.09820 1.10892 1.12819 1.13526 1.15160 1.17488 1.20433 1.21979 1.25478 1.27794 1.30400 1.33556 1.41195 1.48098 1.73864 1.78247 1.84829 22.27907 22.45411 22.47181 22.52158 22.54182 22.57757 22.63768 22.67323 22.70303 22.72096 22.74688 22.80956 41.53046 41.56136 41.59239 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 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1.17447 0.81404 0.76433 0.31121 0.79778 0.90411 0.85637 0.09804 -0.17827 -0.09812 1.17458 0.81396 0.77893 0.60625 0.84795 0.65392 1.01055 0.06660 0.05719 0.20669 1.17419 0.81427 0.72624 0.72753 0.92540 0.88708 0.92934 0.23658 0.16322 0.25366 1.17435 0.81419 0.74717 0.60673 0.82507 0.94449 0.88685 0.25300 0.25173 0.23868 1.17432 0.81427 0.75131 0.68268 0.98388 0.69793 0.97024 0.22244 0.05946 0.18357 0.50422 0.24611 0.51283 0.28289 0.51492 0.22258 0.51412 0.21986 0.51767 0.24713 0.51770 0.24722 0.51326 0.25584 0.51232 0.26045 0.51249 0.25648 0.51845 0.24105 0.52291 0.25508 0.51707 0.25941 0.51436 0.24238 0.51702 0.25818 0.6104 1.3817 0.0371 1.5110 -84.9101 -78.4428 -89.1241 -2.4228 1.1804 -0.1874 -0.7511 5.7162 -4.9651 -2.4228 1.1804 -0.1874 88.6384 42.2082 27.2210 -22.1275 -6.8738 17.2263 8.9668 -1.3434 2.8755 -4.5021 -2770.3742 -1327.5989 -287.5056 -163.9065 -38.0448 -104.4736 38.8583 -32.6140 41.9346 -743.0361 -502.1080 -284.9790 -8.2870 -8.1487 -28.7408 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 0 192.12659999999994 AuxInfo=1/0/N:14,13,15,5,9,10,12,11,4,7,6,8,3,1,2/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:29OOOC3CC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s3s4;s2s6;s4s6;s7s8;s5;s1s2;s11;s11;s3;s5;s5;s9;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408222 0.000000 5.601955 4.991594 0.000000 3.788358 4.215744 2.395073 0.000000 5.094798 5.740646 2.797703 1.525771 0.000000 1.423907 2.323059 4.189598 2.424577 3.832026 0.000000 4.194798 3.760052 1.407435 1.428562 2.562048 2.784823 0.000000 2.325051 1.418808 3.717045 2.810187 4.335665 1.403931 2.400673 0.000000 2.535417 3.645094 3.704584 1.422206 2.563057 1.396936 2.456508 2.442369 0.000000 3.653277 2.519486 2.485043 2.497925 3.887140 2.452723 1.425471 1.396856 2.877081 0.000000 5.872852 6.505760 3.380215 2.565011 1.534981 4.668854 3.371741 5.138605 3.468822 4.648417 0.000000 1.485767 1.490302 6.016212 4.683880 6.136564 2.313019 4.658755 2.312803 3.685062 3.681419 6.898733 0.000000 5.577587 6.556159 4.520944 3.176577 2.594953 4.626237 4.153086 5.325338 3.515957 5.171199 1.518112 6.691732 0.000000 7.098496 7.453010 3.550157 3.600016 2.523199 5.826886 4.029156 6.083477 4.705772 5.345133 1.358772 8.014407 2.521375 0.000000 6.428074 5.273847 1.462257 3.736821 4.258106 5.091276 2.456517 4.252111 4.911764 2.857771 4.712316 6.533228 5.808205 4.655859 0.000000 5.856846 6.221787 2.472594 2.159798 1.103427 4.533519 2.719173 4.812581 3.386300 4.115199 2.160049 6.783005 3.514281 2.599891 3.845712 0.000000 5.109279 6.159668 3.820341 2.150085 1.109215 4.032438 3.422356 4.815948 2.655459 4.621998 2.160704 6.321916 2.824734 3.234198 5.276763 1.786866 0.000000 2.844255 4.496205 4.581059 2.188081 2.778185 2.173709 3.453015 3.436516 1.093727 3.970740 3.581734 4.226550 3.366711 4.916151 5.880927 3.713012 2.448408 0.000000 4.491168 2.813814 2.787612 3.497591 4.776168 3.438987 2.215229 2.167615 3.968306 1.091457 5.454306 4.206986 6.055977 5.965204 2.564170 4.847847 5.589252 5.061876 0.000000 2.122006 2.121962 6.666625 5.354953 6.777715 3.034356 5.330700 3.032353 4.343492 4.336957 7.345336 1.104456 6.955038 8.448480 7.139510 7.504908 6.992802 4.813309 4.787954 0.000000 2.121165 2.121076 6.684981 5.380976 6.811158 3.053710 5.353642 3.051312 4.364725 4.356087 7.721576 1.103815 7.587223 8.852565 7.155907 7.383492 6.907058 4.829313 4.802044 1.839890 0.000000 6.493925 7.380142 5.192380 4.175509 3.543833 5.585014 4.988723 6.196782 4.563773 5.978218 2.180523 7.543227 1.103405 2.653554 6.362715 4.331367 3.827746 4.430418 6.775850 7.698822 8.490921 0.000000 5.605236 6.943786 5.249568 3.554870 2.865897 4.814840 4.764329 5.745312 3.612032 5.770490 2.176848 6.875583 1.108768 3.253208 6.622069 3.829813 2.646060 3.126639 6.741340 7.170768 7.690285 1.791275 0.000000 4.718124 5.658103 4.399374 2.886346 2.879375 3.843731 3.765463 4.526406 2.960851 4.536185 2.175617 5.754624 1.106709 3.252177 5.606792 3.886463 3.203279 2.949391 5.430173 5.933815 6.703872 1.791059 1.777464 0.000000 7.549545 7.693422 3.225809 3.837777 2.752711 6.200540 4.032655 6.306913 5.116288 5.392049 2.144802 8.388631 3.526768 1.095964 4.199282 2.364700 3.528419 5.434999 5.896605 8.916470 9.160937 3.747964 4.188419 4.180968 0.000000 7.816152 8.179344 4.437197 4.528073 3.535557 6.604052 4.919845 6.859536 5.529423 6.148468 2.147885 8.717139 2.768403 1.096771 5.397513 3.695096 4.164413 5.685283 6.719820 9.044113 9.616919 2.436171 3.542337 3.542345 1.868768 0.000000 6.410009 5.056987 2.131680 4.105735 4.781430 5.148952 2.779658 4.183046 5.143575 2.844146 5.007747 6.371217 5.896538 4.959717 1.107583 4.572379 5.837647 6.151466 2.360229 6.828025 7.083424 6.347244 6.805019 5.554771 4.676338 5.546536 0.000000 7.440830 6.371738 2.046763 4.441372 4.629824 6.071085 3.332804 5.318872 5.734920 3.932560 4.937339 7.613701 6.172554 4.584437 1.100022 4.029187 5.655835 6.627812 3.656808 8.218845 8.234523 6.621436 7.006340 6.141348 3.927665 5.257173 1.803558 0.000000 6.398603 5.043215 2.133509 4.113002 4.802663 5.143959 2.785197 4.177116 5.142495 2.840547 5.513572 6.361544 6.600952 5.585691 1.108010 4.344139 5.715050 6.147856 2.350203 7.059937 6.836276 7.256232 7.325481 6.341108 5.092105 6.402725 1.810191 1.804624 0.000000 0.9374977 0.4014004 0.3020796 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6477 LenP2D= 21768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.36D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.138489369485 -690.209118288480 -0.070628918995 -690.350097682783 -0.140979394303 -690.355372137689 -0.005274454906 -690.384648930781 -0.029276793092 -690.385791999522 -0.001143068741 -690.385857659808 -0.000065660285 -690.385878278933 -0.000020619125 -690.385880788997 -0.000002510064 -690.385832204172 0.000048584825 -690.385832467223 -0.000000263051 -690.385832445799 0.000000021424 -690.385832611342 -0.000000165543 -690.385832619293 -0.000000007951 -690.385832619454 -0.000000000161 -690.385832619498 -0.000000000044 -690.385832619481 0.000000000017 -690.385832619 17 6.878410894549e+02 -3.589933544099e+03 1.222605928329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40130464e-01 5.43610658e-01 1.46016164e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006156665 -0.015595755 -0.000823545 0.013198246 0.013684408 0.005106700 -0.011345658 0.006519354 -0.002093361 0.004774055 -0.002908491 -0.004715688 -0.009666255 0.007964940 -0.017667750 -0.000850986 0.017068820 0.003064952 0.001079219 -0.009687104 -0.001466380 -0.008163256 -0.020160443 -0.004760789 -0.001715495 -0.000962648 -0.000444074 -0.004655239 0.003288931 -0.000415853 0.000497004 -0.011729029 -0.010665900 0.005635179 -0.000630980 0.001332390 -0.002459510 -0.007146934 0.007088996 -0.009233537 0.016907158 0.011610789 -0.013147665 -0.004744802 -0.003353423 0.004263187 -0.003714897 0.005068646 0.001534033 -0.001866327 0.003703239 -0.000322525 -0.003561089 -0.001557642 0.001253119 0.005523496 0.000920965 0.007900306 -0.001307021 0.001355336 0.007666229 -0.001435552 0.002272056 -0.002349371 0.000117577 0.003995799 -0.001148262 -0.002900128 -0.006059867 0.005535368 -0.002933878 -0.001038737 0.002215622 0.008967709 -0.006101765 -0.005957891 -0.009454791 0.011301120 0.002903699 0.005516133 0.006658407 0.000843712 0.008588336 0.001117597 0.005560007 0.006593007 -0.003432218 0.020160443 0.007103358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.397178459214 -690.397191197311 -0.000012738097 -690.397191123306 0.000000074004 -690.397191244021 -0.000000120715 -690.397191255417 -0.000000011396 -690.397191257705 -0.000000002288 -690.397191257826 -0.000000000121 -690.397191257811 0.000000000015 -690.397191257827 -0.000000000017 -690.397191258 9 6.870798738702e+02 -3.562526130100e+03 1.209362410930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13241 0.85926 0.95293 0.91139 0.96424 1.13580 1.30536 0.19303 0.36873 0.44976 1.13241 0.85926 0.95341 0.90983 0.99984 1.09068 1.31461 0.23372 0.31224 0.46584 1.13232 0.85937 0.94352 0.90560 1.14324 0.99397 1.29431 0.35916 0.16857 0.46312 1.17435 0.81400 0.74875 0.40042 0.89636 0.88117 0.81351 -0.12356 -0.22157 0.18016 1.17423 0.81413 0.71961 0.75781 0.87039 0.93307 0.88656 0.14171 0.24784 0.15602 1.17434 0.81394 0.76621 0.32053 0.83381 0.85966 0.88204 -0.04538 0.03430 0.19078 1.17443 0.81388 0.76752 0.37259 0.81838 0.87072 0.84189 0.05188 -0.07254 0.18765 1.17436 0.81390 0.76827 0.34214 0.77789 0.93923 0.84911 -0.02288 -0.00674 0.18486 1.17431 0.81407 0.74472 0.55274 0.89026 0.93546 0.81373 0.10979 0.21339 0.25267 1.17422 0.81411 0.73826 0.54418 0.88503 0.93301 0.84785 0.09896 0.16139 0.27831 1.17453 0.81408 0.76394 0.33464 0.86916 0.83407 0.82445 -0.02757 -0.05959 -0.09917 1.17462 0.81399 0.77720 0.61753 0.84103 0.66078 0.98859 0.06984 0.06207 0.19464 1.17421 0.81431 0.72337 0.73985 0.93050 0.88934 0.90661 0.24797 0.18338 0.20712 1.17442 0.81424 0.74876 0.61775 0.88338 0.86853 0.86903 0.18136 0.25727 0.31565 1.17435 0.81431 0.74828 0.68761 0.97682 0.71101 0.94784 0.22560 0.06937 0.17995 0.51006 0.25194 0.51127 0.28151 0.51173 0.23000 0.51040 0.22879 0.51491 0.25168 0.51495 0.25049 0.51081 0.26181 0.50817 0.27947 0.50786 0.24905 0.51356 0.26555 0.51402 0.27056 0.51171 0.26650 0.51304 0.24259 0.51181 0.26864 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.272918 -0.271825 -0.263182 0.436427 -0.701374 0.169769 0.173604 0.179862 -0.501136 -0.475330 0.571454 -0.200287 -0.816648 -0.730390 -0.535137 0.238000 0.207219 0.258271 0.260803 0.233410 0.234561 0.227384 0.212354 0.243089 0.220891 0.215419 0.221793 0.244371 0.219546 0.00000 3.08506116e-01 5.32986148e-01 1.97353734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7841 1.3547 0.5016 1.6437 -84.9835 -79.6050 -89.6109 -3.5067 0.3741 -0.2454 -0.2504 5.1281 -4.8777 -3.5067 0.3741 -0.2454 92.8580 52.4159 37.2665 -15.4646 -0.2148 22.3209 9.4604 -0.4775 11.7887 -2.7950 -2933.8449 -1231.6232 -291.3221 -163.2280 -44.6243 -59.7769 28.3990 -12.4818 15.4812 -790.4142 -557.9856 -273.1435 -41.3459 -4.5944 -10.3550 0 -690.3971913 3.568E-9 4.282E-5 -0.1861634,3.81264,-3.6264766,-2.6071673,0.278113,-0.1824513 C01 [X(C12H14O3)] 0.3085061 0.5329861 0.1973537 @ 0.000113564 -0.000051891 -0.000046054 0.000011129 0.000110981 -0.000026824 -0.000031029 0.000033945 -0.000053174 -0.000023812 0.000068636 0.000035694 -0.000007004 -0.000005486 -0.000096597 -0.000138584 0.000068679 0.000019932 0.000002467 -0.000072561 -0.000000151 -0.000020884 -0.000031984 0.000013539 0.000060571 0.000002182 0.000045504 0.000044235 -0.000050031 -0.000002660 0.000025123 0.000018853 0.000047052 -0.000083500 -0.000072897 -0.000032365 -0.000061813 -0.000064626 0.000022428 -0.000066361 0.000124603 0.000034891 -0.000036356 -0.000019578 0.000031843 0.000009455 0.000005348 0.000044583 0.000007472 -0.000016259 0.000010354 -0.000009805 -0.000004552 -0.000021358 -0.000005769 0.000012890 -0.000009684 0.000023955 -0.000002873 0.000020414 0.000027520 -0.000008497 0.000025623 0.000005365 0.000016633 -0.000016212 0.000033312 -0.000002297 -0.000010515 0.000018278 0.000024607 -0.000001352 0.000036393 -0.000025367 -0.000036035 0.000024782 -0.000059652 0.000010792 0.000025564 0.000000819 0.000002518 0.000004011 -0.000011891 -0.000003772 0.000011720 0.000012267 -0.000008413 192.12659999999994 AuxInfo=1/0/N:14,13,15,5,9,10,12,11,4,7,6,8,3,1,2/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:29OOOC3CC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s3s4;s2s6;s4s6;s7s8;s5;s1s2;s11;s11;s3;s5;s5;s9;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000232208 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,13,15,5,9,10,12,11,4,7,6,8,3,1,2/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:29OOOC3CC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s3s4;s2s6;s4s6;s7s8;s5;s1s2;s11;s11;s3;s5;s5;s9;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26664.inp" -scrdir="/scratch/" chk=000232208-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 000232208 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000045 0.025925 0.009235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.663338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.6866183870 178 416 178 55 55 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 29 29 29 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 0 192.12659999999994 AuxInfo=1/0/N:14,13,15,5,9,10,12,11,4,7,6,8,3,1,2/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:29OOOC3CC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s3s4;s2s6;s4s6;s7s8;s5;s1s2;s11;s11;s3;s5;s5;s9;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408222 0.000000 5.601955 4.991594 0.000000 3.788358 4.215743 2.395073 0.000000 5.094799 5.740646 2.797704 1.525772 0.000000 1.423907 2.323058 4.189598 2.424577 3.832027 0.000000 4.194798 3.760052 1.407435 1.428561 2.562048 2.784823 0.000000 2.325051 1.418807 3.717045 2.810187 4.335665 1.403931 2.400673 0.000000 2.535418 3.645095 3.704584 1.422206 2.563057 1.396937 2.456508 2.442370 0.000000 3.653277 2.519486 2.485044 2.497925 3.887141 2.452723 1.425471 1.396856 2.877082 0.000000 5.872853 6.505760 3.380215 2.565012 1.534981 4.668854 3.371741 5.138606 3.468822 4.648418 0.000000 1.485767 1.490302 6.016211 4.683879 6.136565 2.313018 4.658755 2.312803 3.685062 3.681419 6.898733 0.000000 5.577586 6.556159 4.520944 3.176577 2.594952 4.626238 4.153086 5.325339 3.515957 5.171200 1.518112 6.691731 0.000000 7.098496 7.453010 3.550156 3.600016 2.523198 5.826886 4.029156 6.083477 4.705772 5.345132 1.358772 8.014406 2.521375 0.000000 6.428074 5.273847 1.462258 3.736822 4.258107 5.091276 2.456518 4.252111 4.911765 2.857771 4.712317 6.533228 5.808206 4.655859 0.000000 5.856846 6.221787 2.472594 2.159798 1.103427 4.533519 2.719173 4.812581 3.386300 4.115199 2.160049 6.783004 3.514281 2.599890 3.845712 0.000000 5.109279 6.159668 3.820341 2.150086 1.109215 4.032438 3.422356 4.815949 2.655458 4.621998 2.160704 6.321916 2.824734 3.234198 5.276763 1.786866 0.000000 2.844254 4.496204 4.581058 2.188081 2.778185 2.173710 3.453015 3.436516 1.093726 3.970740 3.581734 4.226550 3.366711 4.916151 5.880927 3.713012 2.448408 0.000000 4.491168 2.813813 2.787612 3.497591 4.776169 3.438986 2.215229 2.167615 3.968307 1.091457 5.454307 4.206986 6.055978 5.965204 2.564170 4.847847 5.589252 5.061876 0.000000 2.122006 2.121961 6.666625 5.354953 6.777716 3.034356 5.330700 3.032353 4.343493 4.336957 7.345337 1.104456 6.955038 8.448480 7.139510 7.504908 6.992802 4.813309 4.787954 0.000000 2.121165 2.121076 6.684982 5.380976 6.811159 3.053710 5.353642 3.051313 4.364725 4.356087 7.721577 1.103815 7.587223 8.852564 7.155907 7.383492 6.907058 4.829313 4.802044 1.839890 0.000000 6.493925 7.380142 5.192380 4.175509 3.543833 5.585014 4.988723 6.196783 4.563773 5.978219 2.180523 7.543226 1.103405 2.653555 6.362716 4.331367 3.827746 4.430418 6.775850 7.698822 8.490921 0.000000 5.605236 6.943785 5.249568 3.554870 2.865897 4.814840 4.764329 5.745313 3.612031 5.770490 2.176848 6.875583 1.108768 3.253208 6.622070 3.829813 2.646060 3.126639 6.741340 7.170769 7.690285 1.791275 0.000000 4.718123 5.658103 4.399374 2.886346 2.879375 3.843731 3.765463 4.526407 2.960851 4.536186 2.175618 5.754623 1.106710 3.252178 5.606793 3.886463 3.203278 2.949390 5.430173 5.933815 6.703871 1.791059 1.777464 0.000000 7.549545 7.693422 3.225809 3.837777 2.752711 6.200540 4.032656 6.306914 5.116288 5.392050 2.144802 8.388631 3.526768 1.095964 4.199282 2.364700 3.528419 5.434999 5.896606 8.916471 9.160937 3.747964 4.188419 4.180968 0.000000 7.816152 8.179344 4.437197 4.528074 3.535557 6.604052 4.919846 6.859536 5.529423 6.148469 2.147886 8.717139 2.768404 1.096771 5.397513 3.695096 4.164414 5.685283 6.719820 9.044114 9.616919 2.436172 3.542338 3.542346 1.868768 0.000000 6.410009 5.056986 2.131680 4.105735 4.781430 5.148952 2.779658 4.183046 5.143575 2.844146 5.007747 6.371217 5.896538 4.959717 1.107582 4.572378 5.837647 6.151465 2.360229 6.828025 7.083424 6.347245 6.805020 5.554771 4.676339 5.546536 0.000000 7.440831 6.371739 2.046764 4.441373 4.629825 6.071085 3.332804 5.318872 5.734921 3.932561 4.937339 7.613701 6.172555 4.584437 1.100022 4.029188 5.655836 6.627812 3.656808 8.218846 8.234524 6.621436 7.006341 6.141349 3.927665 5.257173 1.803558 0.000000 6.398603 5.043215 2.133509 4.113002 4.802663 5.143958 2.785197 4.177115 5.142495 2.840547 5.513571 6.361544 6.600952 5.585690 1.108010 4.344138 5.715050 6.147855 2.350203 7.059936 6.836276 7.256232 7.325481 6.341108 5.092105 6.402724 1.810190 1.804625 0.000000 C12H14O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,13,15,5,9,10,12,11,4,7,6,8,3,1,2/CRV:1.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3/rA:29OOOC3CC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s3s4;s2s6;s4s6;s7s8;s5;s1s2;s11;s11;s3;s5;s5;s9;s10;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9374976 0.4014004 0.3020795 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6477 LenP2D= 21768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.36D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.170714320189 -690.237373483897 -0.066659163708 -690.369974972341 -0.132601488444 -690.377538205149 -0.007563232808 -690.395907813657 -0.018369608508 -690.397138994572 -0.001231180915 -690.397203722615 -0.000064728043 -690.397216623345 -0.000012900730 -690.397218755593 -0.000002132248 -690.397191229520 0.000027526073 -690.397191559595 -0.000000330075 -690.397191495131 0.000000064464 -690.397191681911 -0.000000186780 -690.397191689845 -0.000000007934 -690.397191690098 -0.000000000253 -690.397191690122 -0.000000000024 -690.397191690106 0.000000000016 -690.397191690 17 6.870798324240e+02 -3.562525947049e+03 1.209362304548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782527. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 3.84D+02 1.28D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.43D+02 2.52D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 9.49D-01 1.03D-01. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 8.22D-04 2.71D-03. 57 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 6.36D-08 1.95D-05. 8 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 3.46D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 9.25D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 415 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.926 -17.174 140.401 4.264 6.387 86.958 347.788 -45.252 268.425 18.619 29.390 143.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1431.600S 2017-12-20T12:40:58.000+01:00 -18.80844 -18.80514 -18.79109 -10.01525 -9.96798 -9.96485 -9.96107 -9.95142 -9.91393 -9.91348 -9.91114 -9.90457 -9.89478 -9.88075 -9.87367 -1.02307 -0.96704 -0.94009 -0.78680 -0.73160 -0.69576 -0.68698 -0.64883 -0.62974 -0.60693 -0.58777 -0.55868 -0.54507 -0.47974 -0.47177 -0.46741 -0.45781 -0.44058 -0.41497 -0.41341 -0.40757 -0.40208 -0.39377 -0.38084 -0.37276 -0.36084 -0.35402 -0.33730 -0.31983 -0.31420 -0.31170 -0.31061 -0.30791 -0.30616 -0.28851 -0.28167 -0.23741 -0.21290 -0.20468 -0.16722 -0.03716 -0.01733 -0.00366 0.02676 0.04296 0.05333 0.07074 0.08914 0.10054 0.10676 0.10904 0.12222 0.13110 0.13509 0.14017 0.15099 0.15489 0.16440 0.16613 0.17034 0.17983 0.18203 0.18722 0.19303 0.20608 0.21067 0.22274 0.22719 0.23515 0.24028 0.24686 0.25824 0.26439 0.27398 0.27828 0.28400 0.29582 0.30472 0.31356 0.32242 0.33079 0.35001 0.35528 0.35993 0.36608 0.36970 0.38294 0.39104 0.39691 0.40088 0.41359 0.41772 0.43250 0.44981 0.45446 0.46569 0.47469 0.50785 0.51468 0.52219 0.54599 0.55650 0.57545 0.59706 0.61465 0.62831 0.64492 0.66132 0.67355 0.71350 0.75781 0.76657 0.77188 0.81007 0.81806 0.82799 0.83054 0.83800 0.86562 0.88345 0.90446 0.93864 0.95169 0.96367 0.98923 1.02229 1.03564 1.04823 1.05503 1.06397 1.07898 1.09509 1.10401 1.11578 1.14189 1.14430 1.16658 1.20740 1.22054 1.22542 1.26548 1.28388 1.33973 1.39499 1.46961 1.71908 1.76501 1.83106 22.27330 22.44186 22.46125 22.51385 22.53338 22.58039 22.62637 22.67568 22.69457 22.70619 22.71344 22.79011 41.52067 41.54988 41.58018 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.272901 -0.271800 -0.263178 0.436450 -0.701343 0.169799 0.173590 0.179851 -0.501149 -0.475392 0.571536 -0.200347 -0.816709 -0.730443 -0.535142 0.238002 0.207194 0.258273 0.260820 0.233427 0.234571 0.227389 0.212359 0.243100 0.220902 0.215420 0.221798 0.244370 0.219552 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.272901 -0.271800 -0.263178 0.436450 -0.256147 0.169799 0.173590 0.179851 -0.242876 -0.214572 0.571536 0.267650 -0.133861 -0.294121 0.150578 0.00000 3.18571916e-01 5.21939749e-01 2.10448867e-01 1.93925779e+02 -1.71740983e+01 1.40400882e+02 4.26369200e+00 6.38703820e+00 8.69581159e+01 -87.0579 -0.0003 0.0003 0.0008 3.0831 5.7363 9.5459 33.2296 57.2577 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 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 -87.0364 33.0353 57.1741 66.5519 82.8767 145.8842 176.0160 187.1424 201.1996 238.0314 240.0308 291.2086 352.8336 355.8847 369.9001 395.7762 435.8581 451.5558 474.6036 534.2160 579.0771 655.1418 675.1103 689.5775 714.7194 728.8431 771.4542 811.9178 823.3166 829.7784 846.6964 882.0679 919.4126 939.0899 955.8900 973.4257 979.4010 1016.9437 1031.2735 1049.0093 1063.0005 1112.1373 1118.7042 1143.2042 1154.2478 1162.0727 1184.4629 1241.5538 1279.7559 1297.5550 1304.5660 1362.6351 1390.4911 1401.2860 1409.4947 1428.4202 1444.9290 1455.9430 1463.4787 1467.5001 1469.6045 1476.9110 1480.7960 1490.9770 1617.5622 1631.2283 1670.4577 2956.0536 2962.5269 2974.5728 3006.6811 3038.9620 3042.8939 3064.8583 3083.0087 3083.8964 3087.0594 3122.6164 3163.5343 3190.2195 3190.9083 2.3497 3.1044 3.1680 4.5693 3.8489 4.9193 2.6209 1.4203 2.9044 1.6206 2.5769 3.3259 4.7389 5.2814 3.0474 2.3100 2.6308 2.8330 5.4976 3.5148 3.5079 6.5429 6.3289 1.6232 3.2632 5.8133 4.0061 2.6187 3.8902 1.7209 7.7867 1.4523 1.5968 1.3718 4.4824 2.1731 3.9211 1.5248 5.4513 1.5227 1.4619 1.2593 1.0365 2.3085 1.4356 1.8384 1.5839 1.3867 3.5653 3.5438 1.4563 1.3167 1.2359 3.7273 4.3309 1.1888 1.3175 1.1447 1.0975 1.0658 1.2605 1.0698 1.1760 1.8029 7.9880 9.6789 5.0451 1.0331 1.0384 1.0646 1.0534 1.0953 1.1037 1.0958 1.1188 1.0988 1.0629 1.0991 1.0927 1.0919 1.1140 0.0105 0.0020 0.0061 0.0119 0.0156 0.0617 0.0478 0.0293 0.0693 0.0541 0.0875 0.1662 0.3476 0.3941 0.2457 0.2132 0.2945 0.3403 0.7296 0.5910 0.6931 1.6546 1.6995 0.4548 0.9821 1.8194 1.4047 1.0171 1.5537 0.6981 3.2890 0.6658 0.7953 0.7128 2.4131 1.2132 2.2161 0.9291 3.4158 0.9872 0.9733 0.9177 0.7643 1.7775 1.1269 1.4627 1.3092 1.2594 3.4403 3.5153 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