Gaussian 09 GINC-KIMIK2019 CBGUSER 000248758 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,14,12,13,9,8,10,11,7,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s4;s6;s7s8;s5;s5;s10;s11;s12s13;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28925.inp" -scrdir="/scratch/" chk=000248758.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 000248758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 15 3 5 4 15 4 6 7 10 11 8 16 9 17 9 18 19 12 20 13 21 14 22 14 23 24 25 26 27 1.4045 1.3932 1.369 1.4515 1.409 1.4019 1.4133 1.3983 1.4063 1.3924 1.0902 1.39 1.0892 1.4044 1.0878 1.0904 1.3985 1.087 1.3933 1.0867 1.3977 1.0902 1.4021 1.0901 1.0872 1.0961 1.0938 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 4 2 2 3 1 1 10 3 3 8 4 4 9 6 6 9 7 7 8 5 5 12 5 5 13 10 10 14 11 11 14 12 12 13 2 2 2 25 25 26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 15 4 6 6 3 7 7 10 11 11 8 16 16 9 17 17 9 18 18 8 19 19 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 25 26 27 26 27 27 117.6237 118.3845 119.9937 118.8945 120.8555 128.4526 112.544 118.9985 124.7083 112.7235 122.5426 119.541 119.1154 121.3426 119.7601 118.6357 121.6043 120.0277 120.0591 119.9129 120.8166 119.5858 119.5976 118.0162 121.1589 120.8249 118.0768 119.9855 121.9367 120.6762 119.3926 119.9311 120.5747 119.6226 119.8026 120.1135 120.0477 119.8387 110.3893 109.8072 101.6541 111.1292 111.7617 111.7204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 3 3 15 15 4 4 4 1 1 6 6 1 1 4 4 2 2 3 3 1 1 11 11 1 1 10 10 3 3 16 16 4 4 17 17 6 6 18 18 5 5 20 20 5 5 21 21 10 10 22 22 11 11 23 23 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 5 5 4 4 15 15 15 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 6 10 11 3 7 25 26 27 2 7 2 7 8 16 8 16 9 17 9 17 12 20 12 20 13 21 13 21 9 18 9 18 8 19 8 19 7 19 7 19 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 112.4801 -73.2845 -10.7305 171.0767 -2.0543 178.7704 56.5954 -66.2666 175.3145 -5.3116 173.8175 -179.4321 -0.303 -174.0327 5.617 0.1514 179.8011 179.5567 -0.4617 0.2951 -179.7233 -178.096 1.8776 -0.0735 179.9001 178.226 -2.1289 -0.0116 179.6335 0.0098 179.7844 -179.632 0.1427 -0.1401 179.9157 179.8789 -0.0653 -0.0145 179.9297 -179.7894 0.1547 0.1254 -179.9566 -179.8483 0.0697 0.0463 179.9241 -179.5914 0.2864 -0.0936 179.9847 179.9888 0.0671 0.0051 179.9269 -179.8725 0.0494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 6110 LenP2D= 20867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.27D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.01196 0.01381 0.01650 0.01951 0.02020 0.02047 0.02061 0.02065 0.02077 0.02086 0.02093 0.02104 0.02109 0.02114 0.02115 0.02130 0.02134 0.02140 0.02163 0.02225 0.02449 0.09890 0.10671 0.13611 0.14874 0.15845 0.15935 0.15998 0.15999 0.16000 0.16004 0.16008 0.16121 0.16579 0.17358 0.19521 0.20077 0.22002 0.22031 0.22185 0.22981 0.23760 0.24448 0.25262 0.25650 0.30866 0.32857 0.34156 0.34615 0.34686 0.34780 0.34797 0.34852 0.34917 0.35071 0.35105 0.35161 0.35626 0.38323 0.39500 0.40444 0.41724 0.41851 0.42410 0.44122 0.44770 0.45362 0.45783 0.46163 0.46511 0.47040 0.48746 0.50153 0.60905 RFO step: Lambda=-4.39988937D-08. 1 2 3 0.00100168 0.00000102 0.00000000 0.00000080 0.00000064 0.00000064 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 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 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 2.69748 2.68028 2.64074 2.78670 2.69073 2.67151 2.68578 2.67329 2.67185 2.66179 2.07010 2.65827 2.06815 2.67792 2.06829 2.06955 2.67221 2.06797 2.66597 2.06786 2.67119 2.07077 2.67589 2.07043 2.06917 2.08142 2.08936 2.08051 2.08738 2.11471 2.09611 2.08002 2.10215 2.22473 1.99508 2.06306 2.15583 2.01333 2.11333 2.10729 2.06452 2.11123 2.11522 2.04726 2.12069 2.08100 2.09549 2.10659 2.09751 2.08625 2.09942 2.07451 2.10374 2.10493 2.08174 2.07764 2.12380 2.10866 2.07960 2.09492 2.10336 2.08410 2.09572 2.08477 2.09918 2.09924 1.94253 1.94131 1.81836 1.91264 1.93038 1.91706 2.07993 -1.16745 -0.27430 2.90734 -0.30888 2.86009 1.22962 -0.90856 -2.97288 -0.09281 3.02046 -3.12726 -0.01398 -3.03235 0.09113 0.00307 3.12656 3.12949 -0.01759 0.01256 -3.13452 -3.10240 0.04318 -0.00307 -3.14068 3.10366 -0.04189 0.00105 3.13869 0.00959 3.13570 -3.11342 0.01269 -0.00012 3.13992 -3.13599 0.00405 -0.01105 3.13211 -3.13706 0.00610 0.00240 -3.14159 3.14001 -0.00398 0.00168 3.13949 -3.13585 0.00196 0.00026 -3.14080 -3.13892 0.00321 -0.00233 3.13873 -3.14011 0.00095 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 -0.00016 -0.00014 0.00011 0.00001 -0.00011 0.00009 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00075 0.00058 -0.00069 -0.00061 -0.00171 -0.00152 0.00135 0.00137 0.00137 -0.00011 -0.00030 0.00006 -0.00013 0.00022 0.00011 0.00003 -0.00008 -0.00008 -0.00011 0.00009 0.00006 0.00006 -0.00001 -0.00002 -0.00009 -0.00005 -0.00005 0.00002 0.00002 0.00010 -0.00003 0.00022 0.00009 0.00004 -0.00003 0.00007 0.00000 -0.00014 -0.00006 0.00000 0.00007 0.00000 -0.00002 0.00007 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00007 0.00001 0.00002 0.00003 0.00001 0.00004 0.00002 0.00006 0.00002 0.00007 0.00000 0.00001 0.00002 0.00001 0.00005 0.00002 0.00004 0.00002 0.00003 0.00001 0.00004 0.00002 0.00002 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00009 -0.00003 -0.00005 -0.00006 0.00003 0.00003 -0.00007 0.00009 -0.00003 0.00006 -0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00004 -0.00002 0.00006 0.00000 -0.00004 0.00005 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00061 -0.00054 0.00024 0.00022 -0.00018 -0.00032 -0.00025 -0.00027 -0.00028 -0.00008 0.00006 -0.00015 -0.00001 0.00000 0.00000 0.00007 0.00008 0.00009 0.00009 -0.00003 -0.00003 0.00001 0.00005 0.00003 0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00009 0.00001 -0.00010 0.00001 0.00001 0.00003 0.00001 0.00003 0.00005 0.00003 -0.00005 -0.00007 -0.00003 0.00000 -0.00007 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00004 0.00008 0.00001 0.00001 0.00002 -0.00003 0.00005 0.00001 0.00006 0.00002 0.00007 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00004 0.00002 0.00004 0.00001 0.00004 0.00001 0.00002 0.00002 0.00005 0.00001 0.00005 -0.00016 -0.00005 0.00008 -0.00004 -0.00017 0.00012 0.00004 -0.00005 0.00008 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00015 0.00004 -0.00045 -0.00040 -0.00189 -0.00184 0.00110 0.00110 0.00109 -0.00019 -0.00024 -0.00009 -0.00014 0.00022 0.00010 0.00011 -0.00001 0.00001 -0.00002 0.00006 0.00003 0.00006 0.00004 0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00012 0.00009 0.00005 0.00000 0.00008 0.00003 -0.00009 -0.00003 -0.00006 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 2.69749 2.68032 2.64081 2.78672 2.69074 2.67154 2.68575 2.67333 2.67186 2.66185 2.07012 2.65834 2.06816 2.67793 2.06830 2.06956 2.67224 2.06800 2.66600 2.06788 2.67123 2.07079 2.67592 2.07044 2.06919 2.08144 2.08941 2.08053 2.08744 2.11455 2.09606 2.08010 2.10211 2.22457 1.99521 2.06310 2.15577 2.01340 2.11330 2.10732 2.06453 2.11119 2.11522 2.04727 2.12068 2.08098 2.09545 2.10664 2.09750 2.08621 2.09947 2.07454 2.10371 2.10493 2.08175 2.07763 2.12379 2.10865 2.07960 2.09493 2.10337 2.08408 2.09573 2.08476 2.09918 2.09925 1.94252 1.94131 1.81837 1.91264 1.93036 1.91706 2.08008 -1.16741 -0.27474 2.90695 -0.31077 2.85826 1.23072 -0.90746 -2.97178 -0.09300 3.02022 -3.12735 -0.01412 -3.03214 0.09124 0.00318 3.12655 3.12950 -0.01761 0.01262 -3.13449 -3.10234 0.04321 -0.00305 -3.14069 3.10362 -0.04192 0.00106 3.13870 0.00959 3.13567 -3.11329 0.01279 -0.00006 3.13991 -3.13590 0.00407 -0.01114 3.13208 -3.13712 0.00610 0.00237 3.14157 3.14001 -0.00398 0.00166 3.13949 -3.13587 0.00195 0.00028 -3.14080 -3.13890 0.00321 -0.00233 3.13875 -3.14013 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.004160 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.757506e-08 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 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 15 3 5 4 15 4 6 7 10 11 8 16 9 17 9 18 19 12 20 13 21 14 22 14 23 24 25 26 27 1.4274 1.4183 1.3974 1.4747 1.4239 1.4137 1.4213 1.4146 1.4139 1.4086 1.0955 1.4067 1.0944 1.4171 1.0945 1.0952 1.4141 1.0943 1.4108 1.0943 1.4135 1.0958 1.416 1.0956 1.095 1.1014 1.1056 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 1 4 2 2 3 1 1 10 3 3 8 4 4 9 6 6 9 7 7 8 5 5 12 5 5 13 10 10 14 11 11 14 12 12 13 2 2 2 25 25 26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 15 4 6 6 3 7 7 10 11 11 8 16 16 9 17 17 9 18 18 8 19 19 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 25 26 27 26 27 27 119.5982 121.164 120.0983 119.1763 120.4443 127.4677 114.3099 118.2048 123.5197 115.3552 121.0846 120.739 118.2884 120.9644 121.1934 117.2992 121.5066 119.2326 120.0624 120.6989 120.1786 119.5332 120.2882 118.8608 120.5351 120.6037 119.2748 119.0403 121.6845 120.8173 119.1524 120.0302 120.5137 119.4102 120.0757 119.4485 120.2741 120.2774 111.2986 111.2289 104.1841 109.586 110.6024 109.8397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 3 3 15 15 4 4 4 1 1 6 6 1 1 4 4 2 2 3 3 1 1 11 11 1 1 10 10 3 3 16 16 4 4 17 17 6 6 18 18 5 5 20 20 5 5 21 21 10 10 22 22 11 11 23 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 5 5 4 4 15 15 15 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 6 10 11 3 7 25 26 27 2 7 2 7 8 16 8 16 9 17 9 17 12 20 12 20 13 21 13 21 9 18 9 18 8 19 8 19 7 19 7 19 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 119.1714 -66.8901 -15.7161 166.5786 -17.6978 163.8713 70.4519 -52.0568 -170.3333 -5.3179 173.0596 -179.1787 -0.8013 -173.7411 5.2216 0.1759 179.1386 179.3064 -1.0081 0.7195 -179.595 -177.7544 2.4738 -0.1758 -179.9476 177.8265 -2.4 0.0603 179.8338 0.5492 179.6621 -178.3855 0.7273 -0.0067 179.904 -179.6789 0.2318 -0.6334 179.4566 -179.7404 0.3495 0.1375 180.0002 179.9091 -0.2281 0.0962 179.8794 -179.6711 0.1121 0.0148 -179.9545 -179.8467 0.184 -0.1334 179.8359 -179.9152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,14,12,13,9,8,10,11,7,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s4;s6;s7s8;s5;s5;s10;s11;s12s13;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.967852 0.000000 1.404492 2.501722 0.000000 2.436457 1.369049 1.408975 0.000000 1.393199 3.867083 2.393352 3.428375 0.000000 2.416758 3.748969 1.401901 2.444717 3.098369 0.000000 3.717017 2.314152 2.431725 1.413288 4.662094 2.813314 0.000000 3.687750 4.171909 2.414362 2.811070 4.408454 1.392444 2.429936 0.000000 4.186987 3.607421 2.786429 2.424826 5.043568 2.422472 1.390023 1.404388 0.000000 2.472768 4.267231 2.850951 3.732062 1.398261 3.283225 4.737682 4.378280 4.994509 0.000000 2.330716 4.864092 3.621610 4.630798 1.406274 4.298123 5.939247 5.666363 6.358206 2.459315 0.000000 3.711659 5.509892 4.244372 5.097432 2.397535 4.577037 6.082460 5.639349 6.305441 1.398546 2.812090 0.000000 3.616907 5.974094 4.786104 5.775623 2.400713 5.339913 7.042969 6.673285 7.415270 2.814673 1.393341 2.426068 0.000000 4.156292 6.251482 5.039184 5.972762 2.768607 5.458620 7.108216 6.666346 7.397389 2.429813 2.427905 1.397683 1.402098 0.000000 2.678689 1.451543 2.940726 2.422948 3.353290 4.340021 3.665039 5.118763 4.841508 3.998445 4.010769 5.064823 5.070677 5.524495 0.000000 2.627806 4.646006 2.154301 3.423873 3.008020 1.090157 3.903321 2.169450 3.420108 3.232222 4.008274 4.348358 4.943231 5.088551 5.003536 0.000000 4.588975 2.479431 3.412363 2.158502 5.529512 3.902374 1.089188 3.425891 2.169173 5.579541 6.773255 6.881843 7.864380 7.915761 3.930517 4.992275 0.000000 4.566147 5.258544 3.402906 3.898853 5.168377 2.153986 3.411068 1.087812 2.163175 5.049998 6.368768 6.195240 7.294243 7.223673 6.190987 2.504394 4.321729 0.000000 5.276938 4.462920 3.876835 3.412863 6.113425 3.406863 2.148924 2.161951 1.090422 5.979106 7.438742 7.244868 8.470981 8.391416 5.787216 4.319356 2.499266 2.485433 0.000000 2.762576 3.955861 2.574434 3.259275 2.170159 2.853884 4.019139 3.685953 4.188842 1.087012 3.443699 2.166914 3.901669 3.417917 4.052667 3.044062 4.843281 4.361306 5.103433 0.000000 2.511539 5.008151 3.904670 4.865514 2.164736 4.637056 6.205827 6.010966 6.674604 3.434041 1.086709 3.898495 2.173536 3.424034 4.059923 4.357259 7.012565 6.728996 7.761343 4.328335 0.000000 4.615011 6.105102 4.921245 5.662329 3.388358 5.120405 6.480782 6.000976 6.621246 2.154285 3.902234 1.090161 3.413473 2.159282 5.801612 4.930408 7.230608 6.470507 7.465929 2.490645 4.988655 0.000000 4.481661 6.839979 5.739063 6.723088 3.393840 6.299399 8.027595 7.658888 8.422267 3.904748 2.152037 3.411840 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80264 -18.79113 -9.96805 -9.96649 -9.96262 -9.93567 -9.90978 -9.90865 -9.90857 -9.90703 -9.90469 -9.90449 -9.90181 -9.90165 -9.90146 -1.00287 -0.97881 -0.79193 -0.77920 -0.70121 -0.69443 -0.68686 -0.66361 -0.62985 -0.57931 -0.56206 -0.55177 -0.52728 -0.49990 -0.46856 -0.44811 -0.44444 -0.42829 -0.42119 -0.41139 -0.39711 -0.39122 -0.38552 -0.37448 -0.36227 -0.35532 -0.33729 -0.32783 -0.32247 -0.32041 -0.30283 -0.30018 -0.28044 -0.27266 -0.23549 -0.22784 -0.19977 -0.19001 -0.04599 -0.03637 -0.03045 -0.02133 0.04353 0.07710 0.09103 0.10021 0.10345 0.11824 0.13303 0.13677 0.13775 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3.695890 6.195167 4.886730 5.950695 2.437235 5.378706 7.206238 6.739754 7.546453 2.834199 1.410769 2.443627 0.000000 4.236471 6.497937 5.148069 6.166608 2.821164 5.499960 7.297028 6.739970 7.548219 2.458799 2.454382 1.413533 1.416019 0.000000 2.824380 1.474661 3.051763 2.502040 3.510676 4.454550 3.734771 5.243404 4.944855 4.065362 4.263446 5.161702 5.316260 5.708906 0.000000 2.645663 4.681317 2.160187 3.442503 2.978243 1.095451 3.907217 2.184447 3.439753 3.192514 3.977089 4.298893 4.906472 5.047718 5.121008 0.000000 4.618651 2.516612 3.420667 2.155106 5.655568 3.906288 1.094418 3.449474 2.187609 5.750686 6.916606 7.089052 8.054986 8.138231 3.962856 5.001099 0.000000 4.620769 5.340148 3.443106 3.949659 5.212065 2.174052 3.442637 1.094490 2.188540 5.099550 6.396024 6.223505 7.316030 7.248436 6.320276 2.520490 4.362340 0.000000 5.340435 4.535329 3.918397 3.449570 6.229389 3.433819 2.167239 2.184710 1.095156 6.129993 7.551624 7.404584 8.608843 8.552786 5.878158 4.353499 2.518549 2.528211 0.000000 2.764682 4.097140 2.629204 3.384789 2.184449 2.886434 4.167531 3.776821 4.336392 1.094325 3.454070 2.184664 3.928520 3.451457 4.035357 3.018753 5.006589 4.433535 5.267377 0.000000 2.573470 5.148864 3.978209 4.984642 2.167614 4.675114 6.310385 6.070630 6.768622 3.443710 1.094266 3.921317 2.193029 3.455635 4.362256 4.345195 7.128974 6.760940 7.857952 4.343562 0.000000 4.657888 6.320191 4.999323 5.827666 3.426764 5.141173 6.657971 6.063068 6.765856 2.170268 3.923118 1.095805 3.438846 2.179273 5.846538 4.877128 7.444284 6.491563 7.629148 2.505042 5.017061 0.000000 4.562227 7.062271 5.838335 6.896615 3.428804 6.336190 8.187583 7.718965 8.547098 3.929814 2.169952 3.438588 1.095623 2.181851 6.089736 5.806830 9.025162 8.272613 9.618003 5.024131 2.523647 4.347713 0.000000 5.331145 7.528424 6.223076 7.223979 3.916122 6.517045 8.327256 7.717612 8.547940 3.449892 3.446132 2.181187 2.183463 1.094959 6.689957 6.016952 9.154806 8.164610 9.526713 4.355347 4.363881 2.513948 2.517150 0.000000 2.456468 2.137228 3.086949 2.900134 3.234185 4.479020 4.241174 5.442129 5.337086 4.139288 3.708980 5.208612 4.874796 5.526354 1.101441 4.990081 4.604985 6.484017 6.329958 4.342559 3.568938 6.047888 5.532306 6.529325 0.000000 2.744646 2.139584 3.051912 2.779732 2.993960 4.367291 4.013328 5.234119 5.083630 3.258706 3.820543 4.235198 4.676828 4.860509 1.105642 4.935345 4.359180 6.265105 6.041819 3.250961 4.179305 4.847246 5.524391 5.797552 1.803352 0.000000 3.913407 2.045091 4.102176 3.342843 4.539174 5.491482 4.378392 6.170634 5.697554 5.026453 5.178376 6.018334 6.142793 6.522253 1.100960 6.203914 4.348262 7.260100 6.536853 4.973962 5.224929 6.642091 6.843995 7.440129 1.810716 1.805772 0.000000 1.1336915 0.3851667 0.3270249 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 6555 NPrTT= 33762 LenC2= 6088 LenP2D= 20663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.57D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.909539245274 -651.961907378784 -0.052368133510 -652.072487988247 -0.110580609463 -651.763976102442 0.308511885805 -652.105614707662 -0.341638605220 -652.135224416816 -0.029609709154 -652.135720791465 -0.000496374649 -652.135741810969 -0.000021019504 -652.135744015502 -0.000002204534 -652.135910383801 -0.000166368299 -652.135910557018 -0.000000173217 -652.135910560590 -0.000000003572 -652.135910636049 -0.000000075459 -652.135910642141 -0.000000006093 -652.135910642425 -0.000000000283 -652.135910642459 -0.000000000034 -652.135910642452 0.000000000007 -652.135910642 17 6.496012615644e+02 -3.388966672150e+03 1.152592682693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.74449752e-01 -6.09971998e-02 -1.71120110e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002837619 -0.001382113 0.006830051 0.003541800 0.007051908 -0.001343067 0.005503825 -0.000471978 0.002059274 0.013013626 -0.008606960 -0.005227824 -0.003287125 0.006111878 0.012616151 -0.003000313 -0.000830114 0.001532800 -0.000002348 -0.001110691 -0.000542489 0.001058229 -0.012672959 -0.000651649 0.009469031 -0.007590368 -0.004163382 0.005761248 -0.002243512 -0.003492406 -0.001390151 -0.000666329 -0.001445441 -0.003301987 -0.003485045 -0.009099730 -0.009465054 0.004718867 0.005898592 -0.010427580 0.000109468 -0.003892248 0.006427520 0.012711908 0.000937041 -0.002436261 -0.000813318 0.002008557 0.001388924 0.002829387 -0.000861889 -0.000074762 -0.004806280 0.000537687 0.002912366 -0.001700676 -0.001091572 0.003557083 -0.001719128 -0.002049058 0.002356785 0.001259541 0.003816846 -0.000632653 -0.001351608 -0.003465321 -0.003019294 0.001491347 0.002034917 -0.005101209 0.000013536 -0.002088380 -0.002770272 0.003845825 0.001993113 -0.007368682 0.003072694 -0.001734773 -0.005550367 0.006234720 0.000884200 0.013013626 0.004883159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.142779760507 -652.143669625371 -0.000889864864 -652.143667908581 0.000001716790 -652.143673830400 -0.000005921819 -652.143676762662 -0.000002932261 -652.143796115234 -0.000119352572 -652.143796289122 -0.000000173888 -652.143796220197 0.000000068925 -652.143796334242 -0.000000114044 -652.143796336215 -0.000000001974 -652.143796336378 -0.000000000162 -652.143796336414 -0.000000000037 -652.143796336413 0.000000000002 -652.143796336 13 6.488525115164e+02 -3.357268391713e+03 1.137236603199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803856 -18.790179 -9.972444 -9.971071 -9.967869 -9.941615 -9.914423 -9.913925 -9.912413 -9.911644 -9.910029 -9.909616 -9.907562 -9.907124 -9.906631 -0.986096 -0.960973 -0.785677 -0.773522 -0.696384 -0.689820 -0.682633 -0.662100 -0.627410 -0.575886 -0.558580 -0.548220 -0.527540 -0.496213 -0.467010 -0.447196 -0.438181 -0.423186 -0.419097 -0.404572 -0.397245 -0.388544 -0.382232 -0.375787 -0.357948 -0.352780 -0.337452 -0.328106 -0.321352 -0.320896 -0.300290 -0.297508 -0.279446 -0.267305 -0.233859 -0.227391 -0.201276 -0.191287 -0.048785 -0.040713 -0.034324 -0.026862 0.032442 0.065806 0.089053 0.092239 0.097794 0.116123 0.126306 0.129883 0.134691 0.136235 0.142484 0.146427 0.153417 0.159634 0.167518 0.178120 0.187563 0.191738 0.215666 0.221044 0.226255 0.229845 0.249633 0.256536 0.260969 0.262617 0.270387 0.280561 0.294221 0.295492 0.300014 0.317814 0.331440 0.339903 0.351616 0.352895 0.354938 0.357224 0.367396 0.370781 0.382536 0.383297 0.389333 0.391473 0.401630 0.405885 0.412015 0.416639 0.428286 0.432264 0.440070 0.446159 0.466801 0.474195 0.493844 0.506163 0.512582 0.540103 0.584869 0.593310 0.606388 0.609692 0.612961 0.621099 0.632443 0.634693 0.658964 0.675367 0.700403 0.716321 0.747480 0.802500 0.845601 0.863717 0.878629 0.899822 0.909270 0.915646 0.928070 0.943058 0.953784 0.983451 0.993589 1.024451 1.042357 1.067249 1.087918 1.091731 1.101099 1.124477 1.147922 1.178490 1.187974 1.202581 1.234069 1.270494 1.312408 1.338035 1.466885 1.490362 1.769047 1.809387 22.261941 22.304055 22.516053 22.523945 22.537241 22.552051 22.579471 22.624695 22.635652 22.655428 22.673340 22.762701 22.766855 41.558072 41.580558 29.115632 29.116649 15.957230 15.956432 15.956170 15.958296 15.956205 15.956295 15.954478 15.954705 15.954631 15.956122 15.956267 15.956062 15.954632 2.504321 2.594723 1.557113 1.560022 1.711400 1.677235 1.625869 1.745065 1.679573 1.645842 1.466933 1.560417 1.574323 1.391638 1.466057 1.412524 1.380832 1.430892 1.302928 1.222570 1.301226 1.250477 1.188656 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2.637247 2.898164 2.697355 2.765152 2.782391 2.745792 2.889027 2.916301 5.409024 5.536376 57.406898 57.407983 57.401846 57.403716 57.398937 57.405858 57.405971 57.393362 57.393275 57.395364 57.397865 57.381888 57.381551 105.842063 105.839100 6.488525115164D+02 PT2428.500S 2018-01-27T00:28:16.000+01:00 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.313547 -0.250032 0.178243 0.196702 0.366267 -0.341707 -0.348933 -0.239876 -0.212120 -0.365506 -0.407555 -0.215324 -0.192294 -0.260018 -0.519727 0.264893 0.257772 0.233172 0.231047 0.275592 0.262983 0.231069 0.232517 0.232788 0.247517 0.230410 0.225668 0.00000 -9.94161 -9.91442 -9.91392 -9.91241 -9.91164 -9.91003 -9.90962 -9.90756 -9.90712 -9.90663 -0.98610 -0.96097 -0.78568 -0.77352 -0.69638 -0.68982 -0.68263 -0.66210 -0.62741 -0.57589 -0.55858 -0.54822 -0.52754 -0.49621 -0.46701 -0.44720 -0.43818 -0.42319 -0.41910 -0.40457 -0.39725 -0.38854 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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 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 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 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 1.13227 0.85941 0.93668 0.92305 0.97559 1.26060 1.21130 0.18086 0.42733 0.41725 1.13231 0.85940 0.94323 0.89818 1.14080 0.97603 1.31641 0.34610 0.18396 0.47678 1.17438 0.81400 0.76283 0.33084 0.80592 0.90177 0.84257 0.01842 -0.00097 0.15949 1.17444 0.81395 0.77176 0.33003 0.93203 0.76722 0.83741 0.00803 -0.00565 0.17230 1.17450 0.81402 0.77782 0.30930 0.77006 0.83839 0.91316 -0.09461 0.17295 -0.04415 1.17437 0.81407 0.75278 0.53004 0.91881 0.90146 0.80120 0.13884 0.05614 0.24180 1.17436 0.81409 0.75159 0.54647 0.89874 0.92337 0.80043 0.16271 0.02723 0.23480 1.17439 0.81419 0.75160 0.52827 0.88115 0.93768 0.79435 -0.00089 0.14754 0.21253 1.17441 0.81417 0.75495 0.52858 0.90640 0.91467 0.78420 0.10769 0.01321 0.21907 1.17433 0.81413 0.75025 0.51710 0.93392 0.81346 0.88564 0.11331 0.24573 0.11377 1.17435 0.81411 0.74958 0.54645 0.90495 0.80503 0.91805 0.04136 0.23875 0.20304 1.17443 0.81414 0.75649 0.52655 0.90481 0.77665 0.91718 -0.02855 0.22192 0.14669 1.17443 0.81417 0.75758 0.51615 0.92100 0.77686 0.90198 0.06839 0.22333 0.03822 1.17440 0.81420 0.75289 0.53084 0.93043 0.78906 0.89038 0.13456 0.21244 0.02661 1.17437 0.81428 0.75000 0.68682 0.80828 0.84008 0.97922 0.11225 0.14184 0.20292 0.51202 0.22778 0.51095 0.23641 0.51527 0.25381 0.51552 0.25427 0.51167 0.21991 0.51184 0.23133 0.51559 0.25703 0.51572 0.25465 0.51545 0.25463 0.51150 0.24167 0.51277 0.26158 0.51389 0.25798 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.324334 -0.273195 0.190766 0.198496 0.368580 -0.329511 -0.333798 -0.240803 -0.217352 -0.361643 -0.395683 -0.210321 -0.192112 -0.255808 -0.510050 0.260200 0.252644 0.230918 0.230206 0.268425 0.256831 0.227378 0.229629 0.229925 0.246831 0.225653 0.228125 0.00000 -5.72789539e-01 -5.87813769e-02 -3.58613895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4559 -0.1494 -0.9115 1.7242 -82.7028 -81.3058 -86.9194 -4.5176 -2.8624 2.4694 0.9399 2.3369 -3.2767 -4.5176 -2.8624 2.4694 -68.1694 4.5153 -21.2519 2.3293 -8.1254 -20.9475 -30.8132 6.6845 -3.8726 -4.0984 -2975.9982 -945.5596 -384.7979 104.0778 -14.6725 204.3768 -51.6240 51.0430 -29.1581 -728.5581 -590.4447 -250.7265 30.3748 -1.0920 76.7759 0 -652.1437963 5.81E-9 8.575E-6 0.6987629,1.7374119,-2.4361748,-3.3586971,-2.1281567,1.83591 C01 [X(C13H12O2)] -0.5727895 -0.0587814 -0.3586139 @ -0.000011746 -0.000032802 0.000025300 0.000004344 0.000021573 0.000024912 -0.000001623 0.000023230 -0.000005887 -0.000016067 -0.000012417 -0.000008774 0.000007163 0.000013691 0.000004657 0.000002645 0.000003552 -0.000001624 0.000003374 0.000021939 -0.000001495 0.000009929 -0.000015116 -0.000004593 -0.000002581 -0.000011166 0.000007964 0.000002615 -0.000003443 -0.000006084 0.000001223 -0.000000958 0.000000648 0.000000270 -0.000002510 -0.000008023 -0.000004457 -0.000001426 0.000000699 -0.000004266 -0.000000814 -0.000003607 0.000003091 0.000001433 -0.000014577 -0.000002821 -0.000001351 -0.000001263 0.000001217 -0.000002573 0.000001308 -0.000002985 -0.000001170 0.000001183 0.000004420 0.000005124 -0.000000173 0.000003235 -0.000001081 -0.000001048 -0.000002500 -0.000001007 0.000001601 0.000001285 0.000000436 -0.000004203 -0.000002172 -0.000000959 -0.000001147 -0.000001411 -0.000000146 -0.000004558 0.000002247 0.000001683 0.000001137 0.000000137 -0.000001501 -0.000002538 0.000005435 -0.000002222 0.000000183 188.13789999999995 AuxInfo=1/0/N:15,14,12,13,9,8,10,11,7,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s4;s6;s7s8;s5;s5;s10;s11;s12s13;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000248758 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,14,12,13,9,8,10,11,7,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s4;s6;s7s8;s5;s5;s10;s11;s12s13;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29686.inp" -scrdir="/scratch/" chk=000248758-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000152 0.000036 0.041680 0.013261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.756232e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.0355024251 174 408 174 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,14,12,13,9,8,10,11,7,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s4;s6;s7s8;s5;s5;s10;s11;s12s13;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.994402 0.000000 1.427445 2.530015 0.000000 2.470537 1.397418 1.423873 0.000000 1.418343 4.005848 2.459525 3.549182 0.000000 2.450242 3.789538 1.413704 2.462903 3.128255 0.000000 3.750872 2.368116 2.441366 1.421254 4.776641 2.812175 0.000000 3.745011 4.246144 2.453200 2.855188 4.475509 1.408557 2.447675 0.000000 4.245904 3.682479 2.823292 2.463680 5.152014 2.437571 1.406696 1.417092 0.000000 2.495782 4.439765 2.924012 3.878198 1.414643 3.313853 4.889643 4.456241 5.132647 0.000000 2.393383 5.034757 3.701979 4.770267 1.413884 4.330626 6.065274 5.726642 6.466063 2.462853 0.000000 3.762371 5.727812 4.332254 5.269675 2.435558 4.605949 6.258503 5.708689 6.450940 1.414073 2.827323 0.000000 3.695890 6.195167 4.886730 5.950695 2.437235 5.378706 7.206239 6.739754 7.546453 2.834199 1.410769 2.443627 0.000000 4.236471 6.497937 5.148069 6.166608 2.821164 5.499960 7.297028 6.739970 7.548219 2.458799 2.454383 1.413533 1.416019 0.000000 2.824379 1.474660 3.051762 2.502039 3.510676 4.454549 3.734770 5.243403 4.944854 4.065361 4.263446 5.161702 5.316261 5.708906 0.000000 2.645663 4.681317 2.160187 3.442503 2.978243 1.095451 3.907217 2.184448 3.439753 3.192514 3.977089 4.298893 4.906472 5.047718 5.121008 0.000000 4.618650 2.516612 3.420666 2.155106 5.655569 3.906287 1.094417 3.449473 2.187609 5.750686 6.916606 7.089052 8.054986 8.138231 3.962855 5.001099 0.000000 4.620769 5.340149 3.443105 3.949659 5.212065 2.174052 3.442637 1.094490 2.188540 5.099550 6.396024 6.223505 7.316029 7.248435 6.320276 2.520490 4.362340 0.000000 5.340435 4.535329 3.918397 3.449570 6.229390 3.433819 2.167239 2.184709 1.095157 6.129993 7.551624 7.404584 8.608843 8.552786 5.878158 4.353499 2.518549 2.528211 0.000000 2.764682 4.097140 2.629204 3.384789 2.184450 2.886434 4.167532 3.776821 4.336392 1.094325 3.454071 2.184663 3.928520 3.451456 4.035356 3.018753 5.006590 4.433535 5.267378 0.000000 2.573471 5.148864 3.978210 4.984642 2.167613 4.675114 6.310385 6.070630 6.768621 3.443709 1.094265 3.921317 2.193029 3.455635 4.362256 4.345195 7.128974 6.760939 7.857952 4.343562 0.000000 4.657888 6.320191 4.999324 5.827666 3.426764 5.141173 6.657972 6.063068 6.765856 2.170269 3.923119 1.095805 3.438846 2.179273 5.846539 4.877129 7.444284 6.491563 7.629148 2.505042 5.017061 0.000000 4.562227 7.062271 5.838335 6.896615 3.428803 6.336190 8.187583 7.718965 8.547098 3.929814 2.169952 3.438588 1.095623 2.181851 6.089737 5.806829 9.025161 8.272612 9.618002 5.024131 2.523646 4.347713 0.000000 5.331145 7.528424 6.223076 7.223979 3.916121 6.517045 8.327256 7.717611 8.547940 3.449892 3.446132 2.181187 2.183463 1.094958 6.689957 6.016951 9.154806 8.164610 9.526713 4.355346 4.363881 2.513948 2.517149 0.000000 2.456467 2.137228 3.086949 2.900134 3.234185 4.479020 4.241174 5.442128 5.337086 4.139287 3.708980 5.208612 4.874796 5.526354 1.101441 4.990080 4.604985 6.484016 6.329958 4.342559 3.568938 6.047889 5.532306 6.529325 0.000000 2.744646 2.139584 3.051912 2.779732 2.993960 4.367290 4.013328 5.234118 5.083629 3.258705 3.820543 4.235198 4.676828 4.860509 1.105642 4.935345 4.359179 6.265105 6.041818 3.250960 4.179305 4.847246 5.524390 5.797551 1.803352 0.000000 3.913407 2.045090 4.102176 3.342842 4.539174 5.491481 4.378392 6.170634 5.697553 5.026453 5.178376 6.018334 6.142793 6.522253 1.100960 6.203914 4.348262 7.260099 6.536852 4.973962 5.224929 6.642092 6.843995 7.440128 1.810717 1.805772 0.000000 C13H12O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,14,12,13,9,8,10,11,7,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27OOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;s1;s3;s4;s6;s7s8;s5;s5;s10;s11;s12s13;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1336916 0.3851667 0.3270249 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= 6555 NPrTT= 33762 LenC2= 6088 LenP2D= 20663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.57D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.931321850092 -651.973727711099 -0.042405861007 -652.079637910686 -0.105910199588 -651.804894244820 0.274743665867 -652.118837234635 -0.313942989815 -652.143294348735 -0.024457114100 -652.143806131098 -0.000511782363 -652.143839819834 -0.000033688736 -652.143840980779 -0.000001160945 -652.143772470213 0.000068510566 -652.143772543541 -0.000000073329 -652.143772617533 -0.000000073991 -652.143772669836 -0.000000052303 -652.143772677988 -0.000000008152 -652.143772678348 -0.000000000360 -652.143772678416 -0.000000000068 -652.143772678398 0.000000000018 -652.143772678 17 6.488527621269e+02 -3.357269126757e+03 1.137237089526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595564. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.63D-15 1.19D-09 XBig12= 3.70D+02 7.68D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.63D-15 1.19D-09 XBig12= 7.57D+01 1.34D+00. 81 vectors produced by pass 2 Test12= 7.63D-15 1.19D-09 XBig12= 5.45D-01 7.15D-02. 81 vectors produced by pass 3 Test12= 7.63D-15 1.19D-09 XBig12= 2.31D-04 1.89D-03. 58 vectors produced by pass 4 Test12= 7.63D-15 1.19D-09 XBig12= 3.58D-08 2.23D-05. 9 vectors produced by pass 5 Test12= 7.63D-15 1.19D-09 XBig12= 3.86D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 7.63D-15 1.19D-09 XBig12= 8.61D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.322 9.445 132.898 -9.144 -6.952 100.734 346.232 12.171 258.951 -27.990 -24.916 199.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1380.700S 2018-01-27T00:34:20.000+01:00 -18.80384 -18.79019 -9.97243 -9.97107 -9.96786 -9.94162 -9.91441 -9.91391 -9.91241 -9.91164 -9.91001 -9.90961 -9.90756 -9.90712 -9.90663 -0.98609 -0.96098 -0.78567 -0.77352 -0.69638 -0.68982 -0.68263 -0.66210 -0.62741 -0.57588 -0.55858 -0.54822 -0.52754 -0.49621 -0.46701 -0.44719 -0.43818 -0.42318 -0.41909 -0.40457 -0.39724 -0.38854 -0.38223 -0.37579 -0.35794 -0.35277 -0.33745 -0.32810 -0.32135 -0.32089 -0.30028 -0.29750 -0.27944 -0.26731 -0.23386 -0.22739 -0.20127 -0.19128 -0.04878 -0.04071 -0.03431 -0.02686 0.03244 0.06583 0.08906 0.09224 0.09781 0.11612 0.12632 0.12990 0.13470 0.13625 0.14249 0.14644 0.15342 0.15964 0.16752 0.17812 0.18756 0.19175 0.21572 0.22109 0.22625 0.22986 0.24965 0.25655 0.26101 0.26264 0.27040 0.28057 0.29424 0.29553 0.30001 0.31785 0.33148 0.33994 0.35162 0.35292 0.35496 0.35723 0.36738 0.37081 0.38257 0.38333 0.38938 0.39148 0.40164 0.40591 0.41205 0.41669 0.42830 0.43226 0.44004 0.44617 0.46679 0.47419 0.49384 0.50617 0.51260 0.54007 0.58487 0.59332 0.60639 0.60966 0.61295 0.62110 0.63243 0.63468 0.65895 0.67536 0.70041 0.71633 0.74749 0.80248 0.84560 0.86369 0.87864 0.89984 0.90928 0.91565 0.92809 0.94306 0.95379 0.98346 0.99360 1.02445 1.04236 1.06728 1.08795 1.09174 1.10111 1.12448 1.14793 1.17852 1.18799 1.20258 1.23408 1.27051 1.31240 1.33806 1.46688 1.49034 1.76901 1.80940 22.26195 22.30406 22.51606 22.52395 22.53724 22.55206 22.57947 22.62470 22.63566 22.65543 22.67335 22.76271 22.76686 41.55807 41.58058 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.324397 -0.273150 0.190761 0.198324 0.368785 -0.329474 -0.333730 -0.240730 -0.217366 -0.361362 -0.395927 -0.210366 -0.192070 -0.255863 -0.510002 0.260181 0.252605 0.230889 0.230207 0.268378 0.256822 0.227395 0.229596 0.229926 0.246807 0.225657 0.228104 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 C C C C C C C C C C C C C -0.324397 -0.273150 0.190761 0.198324 0.368785 -0.069292 -0.081125 -0.009841 0.012841 -0.092984 -0.139105 0.017029 0.037526 -0.025937 0.190565 0.00000 5.37788183e-01 -2.03506424e-01 3.59946423e-01 1.99321507e+02 9.44539063e+00 1.32897980e+02 -9.14388566e+00 -6.95233204e+00 1.00734264e+02 -7.8290 -5.3774 0.0002 0.0005 0.0008 9.5340 22.1350 40.2813 45.0229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8369 40.1883 44.9519 82.9430 164.4062 187.5346 223.6847 241.1372 275.9946 289.4770 352.5488 410.8733 436.2430 457.3786 489.2730 510.5498 566.0426 570.5757 604.0036 617.5015 690.9511 692.3406 727.9570 755.4483 759.2933 769.4390 832.6825 848.6505 852.7423 900.3668 937.3713 966.5951 970.7371 971.2372 984.3319 985.8289 1019.0443 1035.1337 1078.4580 1084.6155 1108.1040 1153.4591 1155.6851 1164.5600 1168.6273 1173.9144 1195.7608 1242.3297 1261.9364 1308.5350 1375.0499 1387.7345 1422.1520 1441.7683 1444.2927 1459.0051 1468.7403 1471.4655 1477.1544 1580.8924 1593.8437 1604.3555 1610.5008 2985.8932 3093.5948 3124.7284 3130.4643 3136.2174 3139.4747 3145.9974 3155.9369 3162.0939 3163.9421 3173.3631 3174.8700 4.6977 3.4164 3.7775 4.6092 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