Gaussian 09 GINC-KIMIK2075 CBGUSER 000230025 EM64L-G09RevD.01 4-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 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,6,7,5,4,8,3,2,1/CRV:1.3,7.3/rA:24OOCCCCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s3;s2;s7;s8;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6709.inp" -scrdir="/scratch/" chk=000230025.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 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 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 3 4 5 7 4 5 6 11 12 13 14 15 16 17 8 18 19 9 10 20 21 22 23 24 1.4681 1.4657 1.4469 1.4514 1.5086 1.5229 1.4991 1.0867 1.0863 1.1044 1.1053 1.0986 1.0979 1.1012 1.5123 1.1048 1.1064 1.4918 1.3349 1.0989 1.1044 1.0961 1.0777 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 4 4 5 1 1 3 3 11 2 2 2 3 3 13 3 3 3 15 15 16 2 2 2 8 8 18 7 7 9 8 8 8 20 20 21 8 8 23 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 7 5 6 5 6 6 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 8 18 19 18 19 19 9 10 10 20 21 22 21 22 22 23 24 24 112.8147 112.4485 116.0324 118.9624 121.0362 115.8653 114.4405 114.3136 120.8695 120.7985 114.4374 103.9751 109.9296 109.704 111.7134 111.8538 109.5333 111.5306 112.2956 110.2547 106.7199 107.76 108.0787 105.8551 108.9889 108.7646 112.41 110.9148 109.7637 115.8719 120.4263 123.6797 111.0313 110.6205 112.8397 106.4732 107.8824 107.72 124.2466 123.1869 112.5663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 5 5 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 18 18 19 19 7 7 7 10 10 10 7 7 9 9 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 5 5 5 7 7 7 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 3 13 14 8 18 19 11 12 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 9 10 9 10 9 10 20 21 22 20 21 22 23 24 23 24 -177.1835 -57.4631 63.0427 176.8655 55.7445 -63.8979 1.6246 158.1769 -154.5733 1.9791 -147.602 93.8958 -29.2975 -81.724 159.7738 36.5805 75.6755 -42.8267 -166.02 -73.1726 46.5655 167.1504 -141.1171 -21.3791 99.2059 61.988 -178.274 -57.689 31.0721 -150.5772 149.9539 -31.6954 -86.7369 91.6137 70.43 -47.5574 -168.3111 -107.8609 134.1517 13.398 2.0039 -178.1821 -179.7796 0.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3724 LenP2D= 12963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.23D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00268 0.00537 0.00813 0.01008 0.01070 0.01369 0.02072 0.02961 0.03010 0.03017 0.04434 0.05412 0.05815 0.05986 0.06000 0.06417 0.07187 0.07390 0.07498 0.10940 0.11800 0.13332 0.13870 0.13961 0.15302 0.15884 0.15968 0.16000 0.16000 0.16006 0.16019 0.16035 0.16070 0.16366 0.17473 0.21638 0.22167 0.23628 0.24730 0.25324 0.25530 0.28423 0.28903 0.30313 0.32006 0.32568 0.32974 0.33069 0.33147 0.33190 0.33255 0.33529 0.33608 0.33819 0.33855 0.33930 0.34145 0.35133 0.35212 0.35747 0.36155 0.37152 0.38090 0.41267 0.58525 RFO step: Lambda=-7.39922878D-08. 1 2 3 0.00139228 0.00000140 0.00000000 0.00000126 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.87598 2.85975 2.77643 2.79104 2.82981 2.87499 2.86317 2.07414 2.07308 2.10380 2.10019 2.08892 2.08420 2.08698 2.86455 2.09927 2.10858 2.86300 2.56734 2.09433 2.08796 2.08429 2.07247 2.07114 1.95207 1.95714 2.02289 2.06348 2.10901 2.03125 2.00402 2.00150 2.08865 2.07974 2.01952 1.87428 1.92511 1.93368 1.91921 1.92191 1.88991 1.93075 1.93943 1.91002 1.88816 1.88788 1.90666 1.89680 1.91953 1.89779 1.93833 1.92200 1.88907 2.02321 2.10535 2.15437 1.93644 1.91932 1.94883 1.86156 1.89226 1.90298 2.12575 2.12125 2.03618 -3.07447 -0.98319 1.10921 -3.03642 1.12149 -0.94417 0.05061 2.71796 -2.65837 0.00899 -2.78939 1.39877 -0.68243 -1.62079 2.56736 0.48617 1.10729 -0.98774 -3.06893 -1.30654 0.79113 2.89825 -2.51501 -0.41734 1.68978 1.05159 -3.13393 -1.02681 0.93853 -2.22656 3.05229 -0.11279 -1.13859 1.97951 1.01818 -1.03708 3.13124 -2.09919 2.12874 0.01388 0.04705 -3.09537 -3.11987 0.02091 0.00007 0.00009 0.00000 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00012 0.00013 -0.00007 -0.00016 0.00000 -0.00004 0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00003 0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00001 0.00006 0.00003 -0.00007 0.00000 -0.00005 -0.00005 0.00007 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00005 0.00003 -0.00007 -0.00009 0.00009 0.00000 0.00005 0.00006 -0.00001 0.00004 0.00003 0.00000 -0.00012 0.00013 -0.00006 -0.00007 0.00001 -0.00006 -0.00012 -0.00006 0.00008 0.00016 -0.00010 -0.00014 0.00024 0.00019 0.00025 0.00019 -0.00018 -0.00024 -0.00011 -0.00007 0.00008 0.00003 0.00017 0.00021 0.00018 0.00020 0.00025 0.00022 0.00024 0.00014 0.00011 0.00013 -0.00129 -0.00121 -0.00125 -0.00132 -0.00125 -0.00129 -0.00124 -0.00116 -0.00120 -0.00165 -0.00185 -0.00160 -0.00181 -0.00173 -0.00194 -0.00064 -0.00054 -0.00062 -0.00044 -0.00033 -0.00041 0.00028 0.00037 0.00006 0.00016 0.00015 0.00023 0.00002 -0.00010 -0.00005 -0.00002 -0.00008 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00005 0.00002 0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00015 -0.00002 -0.00006 0.00001 -0.00018 0.00014 0.00010 0.00005 -0.00021 -0.00012 0.00017 -0.00009 -0.00002 0.00001 0.00004 0.00004 0.00002 0.00004 -0.00009 0.00014 0.00001 -0.00006 -0.00004 -0.00006 0.00012 0.00007 -0.00003 -0.00008 -0.00003 -0.00014 0.00010 0.00004 -0.00003 0.00007 0.00007 -0.00001 0.00001 -0.00011 0.00003 0.00000 -0.00004 0.00011 0.00009 0.00010 -0.00039 -0.00040 -0.00048 0.00022 -0.00012 0.00026 -0.00009 -0.00022 -0.00016 -0.00024 -0.00014 -0.00008 -0.00016 -0.00025 -0.00019 -0.00027 -0.00140 -0.00142 -0.00144 -0.00141 -0.00143 -0.00145 -0.00134 -0.00137 -0.00138 0.00031 0.00046 0.00040 0.00056 0.00030 0.00046 -0.00055 -0.00056 -0.00051 -0.00071 -0.00072 -0.00067 0.00004 -0.00020 0.00020 -0.00004 0.00026 0.00036 -0.00005 -0.00027 -0.00005 -0.00006 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00004 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00005 0.00010 -0.00004 0.00000 0.00005 -0.00025 0.00014 0.00004 0.00000 -0.00014 -0.00010 0.00014 -0.00010 -0.00002 0.00000 0.00009 0.00005 -0.00003 0.00007 -0.00017 0.00005 0.00009 -0.00006 0.00001 0.00001 0.00011 0.00011 0.00000 -0.00007 -0.00014 -0.00001 0.00004 -0.00003 -0.00002 0.00001 -0.00005 -0.00007 0.00009 0.00004 -0.00007 -0.00014 0.00021 0.00029 0.00034 0.00029 -0.00057 -0.00064 -0.00059 0.00016 -0.00005 0.00029 0.00009 0.00000 0.00002 -0.00004 0.00011 0.00013 0.00008 -0.00011 -0.00009 -0.00014 -0.00268 -0.00263 -0.00269 -0.00273 -0.00268 -0.00274 -0.00258 -0.00252 -0.00259 -0.00134 -0.00139 -0.00120 -0.00125 -0.00143 -0.00148 -0.00119 -0.00110 -0.00113 -0.00114 -0.00105 -0.00108 0.00031 0.00017 0.00026 0.00012 2.87624 2.86011 2.77638 2.79077 2.82976 2.87493 2.86316 2.07410 2.07306 2.10379 2.10019 2.08888 2.08419 2.08700 2.86454 2.09931 2.10861 2.86303 2.56735 2.09430 2.08797 2.08427 2.07244 2.07110 1.95216 1.95710 2.02289 2.06352 2.10876 2.03139 2.00407 2.00151 2.08851 2.07964 2.01966 1.87418 1.92509 1.93368 1.91931 1.92197 1.88989 1.93082 1.93927 1.91008 1.88826 1.88782 1.90666 1.89680 1.91964 1.89790 1.93833 1.92193 1.88892 2.02320 2.10539 2.15434 1.93643 1.91933 1.94878 1.86149 1.89235 1.90302 2.12568 2.12111 2.03639 -3.07417 -0.98285 1.10950 -3.03699 1.12085 -0.94476 0.05076 2.71792 -2.65808 0.00907 -2.78939 1.39879 -0.68246 -1.62068 2.56750 0.48625 1.10717 -0.98783 -3.06908 -1.30922 0.78851 2.89556 -2.51774 -0.42002 1.68704 1.04901 -3.13645 -1.02939 0.93719 -2.22795 3.05109 -0.11404 -1.14002 1.97803 1.01699 -1.03818 3.13011 -2.10033 2.12769 0.01279 0.04736 -3.09520 -3.11961 0.02102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000018 0.005998 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.687177e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 3 4 5 7 4 5 6 11 12 13 14 15 16 17 8 18 19 9 10 20 21 22 23 24 1.5219 1.5133 1.4692 1.477 1.4975 1.5214 1.5151 1.0976 1.097 1.1133 1.1114 1.1054 1.1029 1.1044 1.5159 1.1109 1.1158 1.515 1.3586 1.1083 1.1049 1.103 1.0967 1.096 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 1 1 4 4 5 1 1 3 3 11 2 2 2 3 3 13 3 3 3 15 15 16 2 2 2 8 8 18 7 7 9 8 8 8 20 20 21 8 8 23 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 7 5 6 5 6 6 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 8 18 19 18 19 19 9 10 10 20 21 22 21 22 22 23 24 24 111.8452 112.1357 115.9032 118.2286 120.8372 116.3823 114.8221 114.6776 119.671 119.1606 115.7103 107.3883 110.3005 110.7916 109.9629 110.1174 108.2841 110.6238 111.1214 109.4363 108.1838 108.1675 109.2433 108.6785 109.9807 108.7355 111.0582 110.1224 108.2355 115.9215 120.6274 123.4364 110.9501 109.9687 111.6597 106.6597 108.4187 109.0325 121.7965 121.5388 116.6646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 5 5 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 18 18 19 19 7 7 7 10 10 10 7 7 9 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 7 7 7 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 3 13 14 8 18 19 11 12 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 9 10 9 10 9 10 20 21 22 20 21 22 23 24 23 -176.1539 -56.3325 63.5528 -173.974 64.2566 -54.0972 2.8995 155.7277 -152.3134 0.5148 -159.8203 80.1433 -39.1002 -92.8646 147.099 27.8555 63.4429 -56.5935 -175.837 -74.859 45.3285 166.0576 -144.0996 -23.912 96.8171 60.2517 -179.5608 -58.8317 53.7736 -127.5724 174.8834 -6.4626 -65.2364 113.4175 58.3375 -59.4201 179.407 -120.2745 121.968 0.795 2.6956 -177.3514 -178.7552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:10,9,6,7,5,4,8,3,2,1/CRV:1.3,7.3/rA:24OOCCCCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s3;s2;s7;s8;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.598413 0.000000 1.468057 2.340318 0.000000 1.465700 3.155176 1.508635 0.000000 2.486334 1.446914 1.522903 2.611567 0.000000 2.516807 3.039118 1.499119 2.618287 2.560966 0.000000 4.822934 1.451385 3.684501 4.498169 2.414262 4.345979 0.000000 5.948110 2.364915 4.685378 5.337616 3.695023 5.129992 1.512280 0.000000 5.914315 2.663311 4.675912 4.974952 4.088728 5.114757 2.545888 1.491849 0.000000 7.159578 3.571426 5.876498 6.637483 4.798428 6.186951 2.472565 1.334884 2.493239 0.000000 2.155777 3.212712 2.267028 1.086749 2.832190 3.570022 4.368718 5.175972 4.756189 6.496445 0.000000 2.153962 3.958434 2.265920 1.086337 3.578766 2.859696 5.360536 6.025653 5.462908 7.327313 1.827008 0.000000 3.048520 2.098282 2.187136 3.524677 1.104445 2.743550 2.658461 4.010631 4.696402 4.896285 3.873753 4.430080 0.000000 2.586560 2.096137 2.189565 2.778773 1.105336 3.501067 2.699286 4.067888 4.471207 5.167292 2.637809 3.855860 1.804970 0.000000 2.913635 3.570839 2.159462 3.457647 2.862646 1.098647 4.679086 5.596254 5.828782 6.521438 4.386552 3.787695 2.614223 3.791443 0.000000 2.735470 3.969444 2.168334 2.740832 3.514139 1.097924 5.343237 6.029016 5.813871 7.120242 3.802250 2.563715 3.789210 4.339233 1.762529 0.000000 3.440731 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0.00013 0.00018 -0.00002 0.00214 0.00175 -0.00341 -0.00846 0.00564 0.00281 -0.00010 -0.03288 0.00161 -0.01329 -0.00738 -0.05887 0.02145 -0.00063 -0.03012 0.02094 -0.00142 0.03305 0.03241 0.07380 0.02480 -0.03804 -0.01416 0.02777 -0.06260 0.13935 0.03850 0.01026 0.01860 0.00669 0.03780 -0.03556 0.07243 0.02810 0.04692 -0.31719 -0.24884 -0.16928 -0.40340 -0.09210 -0.39350 -0.25793 -0.08514 0.20435 0.37542 -0.33111 -0.10102 -0.58859 0.25637 -0.27423 0.30775 0.24970 -0.15577 0.61812 -0.70098 0.51683 1.78508 -0.15719 -0.55114 -0.05988 0.83452 0.50822 -0.85039 0.51065 0.24191 0.79372 -0.04680 -0.34807 0.30785 0.03583 0.19840 0.09072 -0.01086 -0.29078 0.39881 -0.46526 -0.57097 0.37842 -0.23140 0.97921 2.73250 -0.25350 -0.02181 0.09210 0.36152 0.65263 0.14741 0.12847 -0.55560 -0.60449 -0.12193 -0.80758 -0.31611 -0.19687 -0.16513 -0.14132 0.07594 0.28149 0.28435 0.01347 0.22379 -0.34388 0.96237 -3.13141 1.02386 -0.97601 -0.79154 1.27566 -0.10355 -0.28889 -0.06499 0.02422 0.02341 0.03093 -0.02957 -0.06508 0.02863 0.07158 -0.01521 -0.03193 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13264 0.85901 0.97046 0.95979 1.10445 1.01537 1.22692 0.35234 0.26052 0.41400 1.13236 0.85938 0.94155 0.91387 0.94312 1.31121 1.17332 0.15354 0.45322 0.40350 1.17441 0.81391 0.76882 0.41404 0.78685 0.88753 0.86758 -0.03559 -0.05038 -0.04188 1.17435 0.81419 0.76504 0.61412 0.85441 0.86162 0.90180 0.15763 0.09874 0.20139 1.17440 0.81408 0.74907 0.63610 0.76421 0.95067 0.88847 0.00926 0.22046 0.12724 1.17418 0.81429 0.72772 0.70023 0.93901 0.91076 0.89386 0.23289 0.20047 0.16977 1.17438 0.81413 0.74757 0.64619 0.76876 0.94506 0.89405 0.05167 0.18726 0.13241 1.17446 0.81407 0.76627 0.31511 0.90201 0.85195 0.81164 -0.07415 -0.05764 -0.02747 1.17416 0.81430 0.72456 0.72964 0.94998 0.89179 0.90571 0.25102 0.17807 0.20206 1.17435 0.81422 0.74707 0.59950 0.92156 0.88039 0.85546 0.17762 0.27194 0.31868 0.51920 0.25697 0.51910 0.25873 0.51707 0.28643 0.51481 0.27146 0.51118 0.26453 0.51117 0.25842 0.50628 0.25329 0.51653 0.27720 0.51548 0.28434 0.51069 0.26732 0.50363 0.23138 0.51329 0.26464 0.52220 0.25006 0.52089 0.24760 1.3605 -0.0837 -0.1392 1.3702 -70.3277 -57.2755 -60.1665 -0.6999 5.7986 -2.0489 -7.7378 5.3144 2.4234 -0.6999 5.7986 -2.0489 35.2980 7.9396 -4.3855 -9.7058 1.5955 -28.1109 -0.8118 3.0747 2.7492 -2.3190 -2369.9739 -320.0277 -297.3409 31.0172 56.7510 45.1164 11.3353 20.4539 14.3391 -400.1529 -424.6828 -105.3118 -18.7128 13.1507 18.8836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,9,6,7,5,4,8,3,2,1/CRV:1.3,7.3/rA:24OOCCCCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s3;s2;s7;s8;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752902 0.000000 1.521901 2.410228 0.000000 1.513315 3.318682 1.497471 0.000000 2.525008 1.469221 1.521381 2.590787 0.000000 2.574186 3.007141 1.515126 2.619936 2.580460 0.000000 4.942981 1.476953 3.751925 4.649808 2.440265 4.350367 0.000000 6.156514 2.431713 4.837303 5.591712 3.756667 5.231835 1.515857 0.000000 6.362138 2.930789 5.093592 5.467412 4.274711 5.600121 2.569243 1.515037 0.000000 7.262208 3.536503 5.900929 6.805484 4.807434 6.074496 2.498380 1.358578 2.531671 0.000000 2.211198 3.399704 2.252630 1.097585 2.787946 3.568915 4.541440 5.434184 5.144892 6.734671 0.000000 2.209040 4.090410 2.246507 1.097027 3.553459 2.829539 5.501542 6.287552 6.028129 7.475000 1.858191 0.000000 2.949994 2.129077 2.170371 3.459018 1.113282 2.828873 2.677078 4.104076 4.937308 4.920600 3.777602 4.382488 0.000000 2.632295 2.133774 2.170911 2.686500 1.111374 3.520964 2.741195 4.080990 4.443366 5.228715 2.482951 3.767082 1.803021 0.000000 2.967502 3.442330 2.167346 3.466790 2.861416 1.105407 4.565829 5.563337 6.186542 6.245113 4.389446 3.783592 2.660720 3.843389 0.000000 2.755942 3.984556 2.171711 2.734293 3.524368 1.102911 5.386410 6.195379 6.405192 7.062418 3.801772 2.527532 3.837976 4.334733 1.788648 0.000000 3.495114 2.678612 2.151480 3.174806 2.831901 1.104384 3.981829 4.585237 4.915611 5.344266 3.972658 3.327334 3.165749 3.851320 1.789655 1.799710 0.000000 5.227048 2.129962 4.084449 5.218942 2.736513 4.486905 1.110884 2.177618 3.519644 2.613453 5.257712 6.088504 2.499338 3.177185 4.430012 5.580872 4.179696 0.000000 4.996237 2.117807 4.059462 4.737316 2.638259 4.966329 1.115812 2.169480 2.884841 3.186794 4.403954 5.689830 2.943898 2.461167 5.211353 5.963282 4.770337 1.804123 0.000000 6.377489 3.281829 5.292483 5.472119 4.393976 6.061752 2.841439 2.173553 1.108274 3.258034 4.941142 6.110870 5.126553 4.279799 6.677569 6.851455 5.533219 3.872755 2.712092 0.000000 5.732445 2.599687 4.437353 4.695863 3.921600 4.865874 2.832786 2.158584 1.104901 3.253479 4.461133 5.124824 4.722277 4.200694 5.585569 5.559881 4.154022 3.817901 3.272361 1.775160 0.000000 7.403512 3.946385 6.096430 6.449150 5.338115 6.470374 3.519304 2.178388 1.102957 2.672974 6.139475 6.919545 5.961430 5.545248 7.058692 7.233502 5.679491 4.345477 3.873362 1.793664 1.797815 0.000000 7.407035 3.850250 6.087218 7.165328 4.926526 6.169787 2.734649 2.149098 3.536018 1.096704 7.186274 7.884952 4.788548 5.411043 6.144006 7.207523 5.514123 2.376980 3.449111 4.192982 4.175680 3.767596 0.000000 8.195418 4.443847 6.799980 7.616370 5.792537 6.912190 3.510069 2.145851 2.786399 1.096002 7.513293 8.209440 5.976480 6.199256 7.145083 7.843376 6.088705 3.708921 4.123949 3.550143 3.566003 2.467196 1.866228 0.000000 2.9849273 0.5381656 0.5203423 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3705 LenP2D= 12818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.22D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.788235841457 -462.857636009669 -0.069400168211 -462.984915793493 -0.127279783825 -462.992028520907 -0.007112727413 -462.996128187172 -0.004099666266 -462.996381373869 -0.000253186697 -462.996386589584 -0.000005215714 -462.996387591666 -0.000001002082 -462.996450370885 -0.000062779219 -462.996450420208 -0.000000049322 -462.996450449980 -0.000000029772 -462.996450498528 -0.000000048548 -462.996450499474 -0.000000000947 -462.996450499498 -0.000000000024 -462.996450499530 -0.000000000032 -462.996450500 15 4.612375793678e+02 -2.156955535788e+03 6.944799932686e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.35275496e-01 -3.29255754e-02 -5.47576972e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032580282 -0.009083026 0.020785959 -0.000822146 -0.000109563 -0.005770726 0.007894623 -0.000753646 0.003256951 0.008877352 0.004488899 -0.002489741 -0.000989091 0.009065790 -0.007384773 0.000521512 -0.003839763 -0.009965463 -0.000192862 0.002878918 -0.004941415 -0.009054817 0.000677759 0.004547635 -0.004896710 0.007862406 -0.010754455 0.017867748 -0.009417246 -0.002272711 0.006715750 0.004013004 0.003218658 -0.000745334 0.000666864 -0.008910231 -0.003320522 -0.004892990 0.001830419 -0.004490233 0.000920556 0.003432392 -0.000424116 -0.004117577 0.003331431 -0.002599309 0.003145306 -0.001287367 0.002510978 0.000259423 -0.000612472 0.004539659 -0.003200027 0.003215322 0.001151229 0.000718942 0.005962182 -0.001103647 0.005379991 0.003181990 0.000714365 0.000150018 0.001518581 0.006086637 -0.000761513 -0.001303451 -0.002787641 -0.010890459 0.010261525 0.007126857 0.006837936 -0.008850241 0.032580282 0.007106403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.006374985100 -463.006400722793 -0.000025737693 -463.006400461432 0.000000261360 -463.006400811202 -0.000000349770 -463.006400816845 -0.000000005642 -463.006400819689 -0.000000002844 -463.006400819740 -0.000000000051 -463.006400819750 -0.000000000011 -463.006400819754 -0.000000000004 -463.006400820 9 4.607223127507e+02 -2.136182479330e+03 6.844221095757e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 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 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 -18.768277 -18.766743 -9.962646 -9.949044 -9.948992 -9.944292 -9.917721 -9.891494 -9.889462 -9.887394 -0.957519 -0.933430 -0.735936 -0.692315 -0.638592 -0.620474 -0.598469 -0.591690 -0.503240 -0.477240 -0.443746 -0.436425 -0.435419 -0.412902 -0.407432 -0.374459 -0.371005 -0.357391 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15.955930 15.955722 15.956175 2.278935 2.483452 1.528295 1.696325 1.496514 1.406713 1.808967 1.599360 1.536008 1.434848 1.382411 1.209806 1.191236 1.186338 1.075935 1.367397 1.153789 1.118855 1.223706 1.219064 1.204224 1.299738 1.631461 1.524130 2.006784 1.767638 1.243393 2.203409 2.189645 1.474892 2.168858 1.981406 1.387016 1.320215 1.540332 1.105481 1.172507 1.385269 1.302189 1.188580 1.188032 1.179549 1.333027 1.280016 1.107881 1.257963 1.209496 1.045257 1.322226 1.192352 1.118834 1.105484 1.319790 1.469599 1.542023 1.558528 1.263027 1.543832 1.771832 1.679824 1.368436 1.678399 1.578570 1.320333 2.281827 1.727983 2.203925 2.224958 1.810248 2.214354 2.324200 2.011516 2.238686 1.624843 1.834986 2.658144 2.343546 2.380834 1.770640 2.349327 2.619829 2.686444 2.791921 2.953995 2.810085 2.868553 2.847084 3.040986 3.007527 2.950202 3.029141 2.597309 2.568173 2.719039 2.597776 2.642989 2.621797 2.670658 2.666204 2.658984 2.745793 2.716644 2.605332 2.939771 2.811788 2.805538 5.247770 5.092059 57.408393 57.412137 57.390766 57.393157 57.394470 57.395812 57.382312 57.393827 105.847431 105.846833 4.607223127507D+02 PT792.500S Thu Jan 4 21:40:33 2018 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.295507 -0.285064 0.414722 -0.443297 -0.333960 -0.763184 -0.361480 0.523759 -0.821289 -0.760787 0.223828 0.222167 0.196492 0.213733 0.224288 0.230404 0.240428 0.206279 0.200178 0.221983 0.264991 0.222071 0.227737 0.231507 0.00000 -9.94429 -9.91772 -9.89149 -9.88946 -9.88739 -0.95752 -0.93343 -0.73594 -0.69231 -0.63859 -0.62047 -0.59847 -0.59169 -0.50324 -0.47724 -0.44375 -0.43643 -0.43542 -0.41290 -0.40743 -0.37446 -0.37101 -0.35739 -0.34909 -0.34454 -0.33046 -0.32267 -0.31627 -0.30291 -0.27610 -0.25996 -0.22390 -0.21205 -0.20914 -0.02966 0.02653 0.03618 0.08439 0.09144 0.10134 0.10702 0.11291 0.11444 0.12753 0.13280 0.14039 0.14692 0.15411 0.15954 0.17479 0.18023 0.18542 0.19521 0.20206 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13275 0.85892 0.97716 0.97322 1.08559 1.03375 1.18142 0.36316 0.29834 0.40653 1.13241 0.85935 0.94399 0.92538 0.92992 1.34560 1.12659 0.16785 0.46916 0.39271 1.17446 0.81390 0.76622 0.43495 0.77792 0.89659 0.84641 -0.03785 -0.04421 -0.01242 1.17441 0.81418 0.76339 0.62380 0.85723 0.87027 0.86736 0.16107 0.10599 0.19076 1.17442 0.81410 0.74754 0.63384 0.76539 0.96288 0.86166 0.00283 0.21830 0.11909 1.17421 0.81431 0.72696 0.70653 0.93859 0.89832 0.89262 0.22525 0.18613 0.17773 1.17442 0.81413 0.74485 0.66826 0.76457 0.95022 0.87490 0.04662 0.20507 0.12769 1.17450 0.81408 0.76556 0.33391 0.86767 0.88717 0.78762 -0.05371 -0.14087 0.04166 1.17420 0.81432 0.72459 0.73201 0.93936 0.87558 0.91412 0.24882 0.16332 0.20990 1.17443 0.81422 0.75013 0.61539 0.89598 0.90627 0.81628 0.21667 0.23311 0.30689 0.51413 0.26781 0.51409 0.26692 0.51284 0.29407 0.51306 0.27840 0.50841 0.27128 0.50919 0.26526 0.50410 0.25092 0.51466 0.27656 0.51180 0.30129 0.50763 0.27847 0.50483 0.24096 0.51069 0.26685 0.51359 0.26372 0.51327 0.26232 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.310832 -0.292967 0.384025 -0.428457 -0.300052 -0.740655 -0.370727 0.522408 -0.796233 -0.729389 0.218062 0.218990 0.193088 0.208542 0.220312 0.225544 0.244983 0.208777 0.186916 0.213895 0.254206 0.222461 0.222689 0.224413 0.00000 7.11295659e-01 1.33667559e-01 -8.29047737e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8079 0.3397 -0.2107 1.8516 -69.6128 -57.0993 -61.2944 -0.7888 6.1470 -1.6250 -6.9440 5.5695 1.3744 -0.7888 6.1470 -1.6250 44.4269 8.5942 -1.9079 -5.4910 6.2080 -34.6406 0.0253 4.8157 3.7899 -0.5658 -2533.9280 -357.2325 -274.6869 20.1761 75.7142 24.4425 -2.4037 47.1890 -0.4774 -426.7839 -450.3828 -106.9368 -14.2420 18.2244 17.0687 0 -463.0064008 4.843E-9 3.411E-5 -5.1626595,4.1407978,1.0218617,-0.5864677,4.570149,-1.2081487 C01 [X(C8H14O2)] 0.7112957 0.1336676 -0.0829048 @ -0.000110729 -0.000050811 0.000085195 0.000059699 0.000000304 0.000047096 0.000100185 -0.000035828 -0.000029563 0.000032694 0.000110358 -0.000093057 -0.000046746 -0.000011212 0.000028322 -0.000024535 0.000020405 0.000026969 -0.000077304 0.000026315 -0.000060320 0.000033136 -0.000031211 0.000003332 0.000005133 0.000001174 0.000009785 0.000006507 0.000004816 0.000001386 0.000011160 -0.000025844 -0.000004532 0.000007296 -0.000025855 -0.000002889 0.000013562 0.000014066 -0.000000558 0.000001534 -0.000000838 -0.000006049 0.000017720 0.000004328 -0.000003799 -0.000001555 -0.000008010 0.000011814 -0.000004296 -0.000003240 -0.000015445 -0.000003084 0.000001587 0.000019636 0.000004719 0.000002839 0.000003631 0.000000121 -0.000009256 -0.000011505 0.000000932 -0.000000403 -0.000012723 -0.000008392 0.000003437 -0.000007508 -0.000001003 0.000015326 0.000003990 -0.000016753 -0.000002449 0.000006792 128.08440000000002 AuxInfo=1/0/N:10,9,6,7,5,4,8,3,2,1/CRV:1.3,7.3/rA:24OOCCCCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s3;s2;s7;s8;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000230025 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,6,7,5,4,8,3,2,1/CRV:1.3,7.3/rA:24OOCCCCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s3;s2;s7;s8;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7257.inp" -scrdir="/scratch/" chk=000230025-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 000230025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 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 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 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 (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| 0.000136 0.000040 0.027331 0.010783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.650537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.0316798339 128 296 128 39 39 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 24 24 24 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 0 128.08440000000002 AuxInfo=1/0/N:10,9,6,7,5,4,8,3,2,1/CRV:1.3,7.3/rA:24OOCCCCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s3;s2;s7;s8;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752902 0.000000 1.521901 2.410227 0.000000 1.513315 3.318681 1.497471 0.000000 2.525008 1.469221 1.521380 2.590786 0.000000 2.574186 3.007140 1.515126 2.619935 2.580459 0.000000 4.942981 1.476954 3.751925 4.649808 2.440266 4.350368 0.000000 6.156514 2.431714 4.837303 5.591712 3.756667 5.231835 1.515857 0.000000 6.362138 2.930789 5.093591 5.467411 4.274711 5.600120 2.569242 1.515036 0.000000 7.262208 3.536503 5.900929 6.805483 4.807434 6.074495 2.498379 1.358577 2.531671 0.000000 2.211197 3.399704 2.252630 1.097586 2.787946 3.568914 4.541441 5.434185 5.144892 6.734671 0.000000 2.209040 4.090410 2.246508 1.097028 3.553459 2.829539 5.501543 6.287552 6.028129 7.475000 1.858191 0.000000 2.949994 2.129077 2.170370 3.459017 1.113282 2.828873 2.677078 4.104076 4.937308 4.920600 3.777601 4.382488 0.000000 2.632295 2.133775 2.170911 2.686500 1.111375 3.520964 2.741196 4.080990 4.443365 5.228714 2.482951 3.767082 1.803021 0.000000 2.967503 3.442329 2.167346 3.466789 2.861415 1.105408 4.565829 5.563337 6.186542 6.245112 4.389446 3.783592 2.660719 3.843389 0.000000 2.755943 3.984556 2.171712 2.734293 3.524368 1.102911 5.386410 6.195379 6.405191 7.062418 3.801772 2.527533 3.837975 4.334733 1.788647 0.000000 3.495114 2.678611 2.151480 3.174806 2.831900 1.104383 3.981829 4.585237 4.915610 5.344266 3.972658 3.327334 3.165749 3.851320 1.789655 1.799710 0.000000 5.227048 2.129962 4.084449 5.218942 2.736513 4.486905 1.110884 2.177618 3.519643 2.613453 5.257712 6.088505 2.499338 3.177185 4.430012 5.580871 4.179696 0.000000 4.996237 2.117807 4.059462 4.737315 2.638259 4.966329 1.115811 2.169480 2.884841 3.186793 4.403955 5.689830 2.943898 2.461167 5.211352 5.963282 4.770337 1.804123 0.000000 6.377489 3.281829 5.292482 5.472118 4.393975 6.061751 2.841439 2.173553 1.108275 3.258034 4.941142 6.110870 5.126553 4.279798 6.677568 6.851455 5.533219 3.872755 2.712093 0.000000 5.732445 2.599687 4.437353 4.695862 3.921599 4.865873 2.832786 2.158585 1.104901 3.253479 4.461133 5.124824 4.722277 4.200693 5.585569 5.559881 4.154021 3.817901 3.272361 1.775160 0.000000 7.403511 3.946385 6.096429 6.449149 5.338115 6.470373 3.519304 2.178388 1.102957 2.672974 6.139475 6.919545 5.961430 5.545248 7.058691 7.233502 5.679490 4.345476 3.873363 1.793664 1.797815 0.000000 7.407035 3.850251 6.087218 7.165327 4.926526 6.169787 2.734649 2.149099 3.536019 1.096705 7.186274 7.884953 4.788549 5.411043 6.144006 7.207523 5.514123 2.376981 3.449111 4.192983 4.175680 3.767597 0.000000 8.195418 4.443847 6.799979 7.616369 5.792537 6.912189 3.510069 2.145851 2.786398 1.096002 7.513293 8.209440 5.976480 6.199255 7.145082 7.843376 6.088704 3.708921 4.123949 3.550143 3.566003 2.467196 1.866228 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,9,6,7,5,4,8,3,2,1/CRV:1.3,7.3/rA:24OOCCCCCC3CC3HHHHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s3;s2;s7;s8;s8;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.9849279 0.5381657 0.5203424 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= 3916 NPrTT= 19558 LenC2= 3705 LenP2D= 12818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.22D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.812711243604 -462.874927242678 -0.062215999074 -462.990667567385 -0.115740324707 -462.999291008397 -0.008623441012 -463.005774298047 -0.006483289650 -463.006383857229 -0.000609559181 -463.006392116427 -0.000008259199 -463.006393384541 -0.000001268113 -463.006385206418 0.000008178123 -463.006385148367 0.000000058051 -463.006385350927 -0.000000202560 -463.006385388266 -0.000000037339 -463.006385389134 -0.000000000868 -463.006385389136 -0.000000000002 -463.006385389154 -0.000000000018 -463.006385389 15 4.607223599638e+02 -2.136182703285e+03 6.844222780978e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165236. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.23D+02 6.07D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 3.82D+01 1.36D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.57D-01 3.80D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 2.60D-05 5.82D-04. 33 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 1.30D-09 4.35D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 1.12D-13 2.55D-08. 1 vectors produced by pass 6 Test12= 4.63D-15 1.33D-09 XBig12= 9.95D-17 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.246 13.258 91.341 -4.714 1.148 73.385 171.634 29.871 152.672 -16.870 3.269 118.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT621.400S Thu Jan 4 21:43:22 2018 -18.76827 -18.76673 -9.96264 -9.94904 -9.94899 -9.94429 -9.91773 -9.89150 -9.88946 -9.88739 -0.95751 -0.93342 -0.73594 -0.69231 -0.63859 -0.62047 -0.59847 -0.59169 -0.50324 -0.47724 -0.44374 -0.43642 -0.43542 -0.41290 -0.40743 -0.37446 -0.37100 -0.35739 -0.34909 -0.34454 -0.33046 -0.32267 -0.31627 -0.30291 -0.27610 -0.25995 -0.22390 -0.21204 -0.20913 -0.02966 0.02654 0.03619 0.08441 0.09144 0.10135 0.10702 0.11291 0.11444 0.12754 0.13281 0.14040 0.14692 0.15411 0.15955 0.17480 0.18024 0.18543 0.19525 0.20208 0.20583 0.21384 0.22798 0.23340 0.24972 0.25859 0.26897 0.28106 0.29128 0.31295 0.32658 0.32789 0.33739 0.34307 0.36091 0.36612 0.38015 0.39165 0.39973 0.41646 0.43356 0.45084 0.45296 0.49871 0.50423 0.53047 0.56268 0.59555 0.61227 0.65269 0.69022 0.79738 0.80744 0.83198 0.84432 0.86650 0.88011 0.90072 0.93724 0.94216 0.96305 0.98335 1.02048 1.06100 1.08190 1.08879 1.11072 1.11725 1.14015 1.15268 1.17725 1.18251 1.19942 1.22441 1.23656 1.27455 1.36561 1.63442 1.75926 22.37357 22.42777 22.55432 22.57885 22.62064 22.64225 22.64823 22.69655 41.50439 41.52807 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.310855 -0.293072 0.384034 -0.428483 -0.299837 -0.740693 -0.370614 0.522292 -0.796154 -0.729328 0.218057 0.218981 0.193030 0.208508 0.220325 0.225545 0.245003 0.208755 0.186890 0.213878 0.254199 0.222445 0.222689 0.224406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.310855 -0.293072 0.384034 0.008554 0.101701 -0.049820 0.025031 0.522292 -0.105632 -0.282233 0.00000 -7.08657478e-01 1.62429114e-01 4.60661320e-02 1.14245919e+02 1.32582377e+01 9.13405656e+01 -4.71415017e+00 1.14825600e+00 7.33848484e+01 -14.8563 -3.2320 -0.0005 -0.0003 0.0007 8.3382 27.2050 38.5239 80.0845 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 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 26.8660 38.4952 80.0716 91.5369 116.4983 172.2966 174.7313 222.1384 254.0891 337.2826 355.0442 381.0795 397.2576 424.8345 455.8106 548.2691 682.3808 704.9450 759.4820 831.9759 870.9579 906.5718 919.7137 951.0808 962.3076 968.3140 981.4414 1023.4260 1029.8736 1034.4815 1053.0604 1064.8193 1079.3031 1130.0067 1167.9558 1197.0741 1290.1186 1301.8461 1325.5747 1373.1047 1388.7052 1389.8502 1399.0709 1432.8031 1453.0744 1458.1913 1463.9231 1471.4577 1478.7059 1481.0804 1489.7444 1676.5218 2901.7000 2927.6432 2972.5521 2976.8068 2984.1866 2990.1621 3055.2736 3062.7620 3083.0738 3090.1293 3096.4439 3103.3391 3166.8136 3193.4751 3.1854 3.2050 2.9035 3.1437 2.9256 1.1013 1.1230 3.7209 4.1302 2.8543 2.3251 2.2790 2.3524 2.8217 2.6200 3.3045 2.3693 1.4606 3.9650 3.2969 3.8042 1.4686 2.6001 1.3175 1.3992 1.6643 1.5226 1.7398 3.5345 1.6645 1.4670 1.7144 1.6324 1.2970 1.1563 1.1072 2.0781 2.4702 1.4703 1.8926 1.3629 1.4091 1.5679 1.1836 1.0548 1.0570 1.0764 1.0654 1.0829 1.1509 1.2019 5.1284 1.0609 1.0562 1.0397 1.0979 1.1052 1.0364 1.0934 1.0536 1.0983 1.0633 1.1000 1.1003 1.1186 1.1139 0.0014 0.0028 0.0110 0.0155 0.0234 0.0193 0.0202 0.1082 0.1571 0.1913 0.1727 0.1950 0.2187 0.3001 0.3207 0.5852 0.6500 0.4277 1.3475 1.3446 1.7002 0.7112 1.2958 0.7022 0.7634 0.9194 0.8641 1.0737 2.2088 1.0495 0.9585 1.1453 1.1204 0.9758 0.9293 0.9348 2.0379 2.4666 1.5222 2.1024 1.5486 1.6037 1.8082 1.4316 1.3122 1.3242 1.3591 1.3592 1.3951 1.4874 1.5716 8.4928 5.2628 5.3337 5.4128 5.7321 5.7991 5.4595 6.0133 5.8230 6.1507 5.9824 6.2141 6.2433 6.6097 6.6933 1.5243 0.0584 1.4656 0.6263 7.9784 0.6135 1.9566 13.4303 0.1516 7.0333 0.5847 3.9706 0.3081 3.3256 3.2297 4.7079 3.5734 2.3513 25.5971 2.0955 4.8866 5.3574 13.4279 82.5686 2.9032 1.3408 2.8812 54.2735 155.3025 2.3132 2.1956 8.1021 20.9701 9.8726 3.4388 4.3468 15.2933 3.5511 21.9986 5.7444 20.6721 24.7309 13.0847 2.6984 13.8492 10.8999 11.2781 14.0661 22.4152 2.7884 4.5064 16.9747 49.9851 68.1046 14.2135 75.7301 27.2500 20.4040 20.5879 27.2811 20.2109 9.9059 23.1708 19.5600 29.7378 23.5571 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.16 0.01 0.00 -0.06 0.02 0.00 -0.03 0.00 -0.12 0.02 0.13 0.00 -0.03 0.00 0.10 -0.15 -0.11 0.00 -0.11 0.04 0.01 0.02 0.00 0.04 0.10 -0.18 -0.01 0.07 0.12 -0.20 0.04 0.22 -0.14 -0.03 0.16 0.01 -0.01 -0.03 -0.02 0.00 0.02 0.22 -0.10 -0.23 0.07 -0.12 -0.08 0.09 -0.32 -0.11 -0.04 -0.13 0.16 0.01 -0.20 -0.02 0.07 -0.01 -0.28 0.04 0.15 -0.20 0.05 0.20 -0.22 -0.03 0.02 0.25 0.00 0.16 0.08 0.04 -0.08 0.02 0.00 0.14 -0.03 0.00 0.01 -0.01 0.13 -0.06 0.06 0.00 0.15 -0.04 -0.10 -0.06 -0.05 0.00 0.02 0.00 -0.01 -0.03 0.02 -0.15 0.03 -0.13 0.11 -0.13 0.17 0.21 0.01 0.10 0.15 -0.15 0.08 -0.04 0.18 -0.12 0.04 0.22 0.02 -0.21 -0.05 -0.10 -0.08 -0.18 -0.04 -0.10 0.01 -0.05 0.07 0.01 0.05 -0.06 -0.01 -0.02 -0.29 -0.05 -0.22 -0.12 0.21 -0.21 -0.13 -0.02 -0.09 0.21 -0.17 0.27 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