Gaussian 09 GINC-KIMIK2078 CBGUSER 000294551 EM64L-G09RevD.01 17-Apr-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 116.0737 0 1 AuxInfo=1/0/N:7,9,5,8,4,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s1;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19755.inp" -scrdir="/scratch/" chk=000294551.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 000294551 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 16 16 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 6 8 3 20 4 5 10 6 11 12 7 13 14 15 16 17 18 19 9 21 22 23 24 25 1.4494 1.4499 1.4383 0.9738 1.5377 1.5375 1.1158 1.528 1.1039 1.1125 1.525 1.1078 1.1065 1.103 1.1057 1.0994 1.0964 1.0948 1.5192 1.1037 1.1043 1.0942 1.0985 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 2 2 2 4 4 5 3 3 3 6 6 11 3 3 3 7 7 13 1 1 1 4 4 15 5 5 5 17 17 18 1 1 1 9 9 21 8 8 8 23 23 24 1 2 3 3 3 3 3 3 4 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 8 8 8 9 9 9 9 9 9 8 20 4 5 10 5 10 10 6 11 12 11 12 12 7 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 9 21 22 21 22 22 23 24 25 24 25 25 113.731 111.322 109.5052 110.6225 101.6517 111.6472 111.0635 111.9125 111.3581 110.9471 109.6348 110.1569 108.368 106.2101 111.2383 109.6252 110.2473 109.944 109.9283 105.7109 103.8581 108.1965 110.1575 112.2484 112.1519 109.9955 110.9466 111.6525 111.54 106.9248 107.9127 107.6505 104.0348 108.9749 108.8899 112.4002 112.4063 109.8889 111.607 110.8926 110.9652 108.3356 108.3883 106.464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 20 20 20 2 2 2 5 5 5 10 10 10 2 2 2 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 8 8 8 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 15 16 9 21 22 4 5 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 23 24 25 23 24 25 23 24 25 -168.9833 71.5712 -48.7004 -179.5753 -59.488 60.3717 68.7022 -54.764 -173.7589 61.4649 -61.6202 -178.6171 -175.6751 61.2398 -55.7571 -50.0056 -173.0907 69.9124 -61.4738 176.7159 60.7429 176.3058 54.4955 -61.4775 51.1059 -70.7043 173.3226 91.3244 -152.0326 -27.6 -145.1396 -28.4967 95.936 -29.3404 87.3026 -148.2648 51.1275 -68.0388 171.469 172.7522 53.5859 -66.9062 -71.2737 169.56 49.0679 -179.91 -59.0223 59.085 62.3446 -176.7678 -58.6604 -62.2627 58.6249 176.7323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3538 LenP2D= 12186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.54D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00285 0.00293 0.00430 0.00510 0.01023 0.01035 0.01166 0.03367 0.03505 0.04070 0.04745 0.04819 0.04835 0.05346 0.05522 0.05563 0.05616 0.05658 0.05705 0.05817 0.06118 0.07592 0.08237 0.08405 0.10872 0.11155 0.12177 0.12283 0.13518 0.13569 0.15065 0.15984 0.16000 0.16001 0.16030 0.16080 0.16140 0.17292 0.20019 0.21404 0.21919 0.22135 0.22945 0.25464 0.28705 0.28918 0.29697 0.30133 0.30531 0.32072 0.32396 0.32832 0.32887 0.33051 0.33183 0.33256 0.33308 0.33409 0.33773 0.33864 0.33969 0.34115 0.34280 0.34374 0.37860 0.38305 0.43050 0.51951 RFO step: Lambda=-2.74011977D-07. 1 2 3 0.00164023 0.00000158 0.00000000 0.00000095 0.00000030 0.00000030 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 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 2.77978 2.77496 2.80954 1.87633 2.91786 2.91586 2.08610 2.89421 2.09834 2.09230 2.91533 2.09464 2.10165 2.10312 2.10074 2.08679 2.08968 2.08868 2.88887 2.10503 2.10338 2.08897 2.08579 2.08578 1.96403 1.88128 1.92447 1.93716 1.79845 1.96983 1.90073 1.92537 1.96014 1.91194 1.91338 1.91158 1.89226 1.87240 1.97171 1.89490 1.89982 1.91807 1.92120 1.85422 1.86715 1.91558 1.92275 1.93893 1.91872 1.90072 1.92823 1.93373 1.94489 1.87651 1.89444 1.88392 1.87828 1.91774 1.91337 1.93507 1.93762 1.88197 1.92926 1.92633 1.92840 1.89427 1.89536 1.88922 -3.00532 1.17250 -0.92026 3.13833 -1.03619 1.02912 1.17755 -1.01843 -3.07920 1.08950 -1.03875 -3.08898 -3.01628 1.13866 -0.91157 -0.87188 -3.00012 1.23283 -1.04967 3.10135 1.09001 3.06305 0.93089 -1.08046 0.93244 -1.19972 3.07212 1.21766 -2.97511 -0.87000 -2.93708 -0.84667 1.25845 -0.89920 1.19121 -2.98686 0.94640 -1.13133 3.05392 3.06552 0.98780 -1.11014 -1.18131 3.02415 0.92621 -3.13690 -1.04112 1.04780 1.04854 -3.13887 -1.04994 -1.04300 1.05278 -3.14148 -0.00019 0.00000 -0.00024 -0.00001 0.00009 -0.00001 -0.00001 0.00006 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00004 0.00003 0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00006 -0.00006 0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00003 0.00003 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 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00005 0.00007 -0.00002 0.00006 0.00013 -0.00008 0.00016 -0.00008 0.00006 0.00002 0.00002 -0.00005 -0.00005 0.00001 -0.00002 -0.00003 -0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00014 -0.00009 0.00013 -0.00005 -0.00027 0.00017 -0.00005 0.00003 0.00011 -0.00013 0.00001 0.00001 0.00007 -0.00007 0.00001 0.00014 -0.00005 0.00003 -0.00010 -0.00004 0.00002 -0.00038 0.00005 0.00005 0.00027 0.00000 -0.00007 0.00000 0.00009 0.00004 -0.00002 -0.00003 0.00000 0.00006 0.00000 -0.00005 -0.00004 0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00014 -0.00001 0.00021 0.00009 0.00007 0.00014 0.00013 -0.00016 -0.00002 -0.00006 -0.00005 0.00010 0.00011 0.00011 0.00027 0.00023 0.00023 0.00039 0.00110 0.00095 0.00095 0.00084 0.00069 0.00069 0.00076 0.00061 0.00061 0.00033 -0.00009 0.00011 0.00024 -0.00018 0.00003 0.00020 -0.00022 -0.00001 -0.00021 -0.00021 -0.00023 0.00000 0.00001 -0.00001 -0.00009 -0.00009 -0.00011 0.00010 0.00006 0.00011 0.00006 0.00001 0.00007 0.00007 0.00003 0.00009 -0.00049 -0.00005 -0.00067 -0.00008 0.00027 -0.00017 0.00007 0.00004 0.00016 -0.00012 -0.00011 -0.00001 0.00004 0.00010 0.00006 0.00009 0.00009 0.00004 0.00012 -0.00002 0.00003 -0.00001 0.00006 0.00006 -0.00009 0.00002 0.00018 0.00024 -0.00018 0.00006 -0.00010 -0.00022 -0.00015 0.00006 0.00017 -0.00019 0.00003 0.00009 0.00001 0.00001 -0.00006 0.00008 -0.00011 0.00009 0.00017 0.00044 -0.00004 -0.00007 -0.00051 0.00000 0.00024 -0.00013 0.00000 -0.00008 -0.00010 0.00007 -0.00001 -0.00004 0.00003 0.00009 0.00002 -0.00010 0.00030 -0.00009 -0.00020 0.00007 0.00005 -0.00013 -0.00010 -0.00037 -0.00063 -0.00097 -0.00089 -0.00101 0.00148 0.00110 0.00135 -0.00143 -0.00113 -0.00138 -0.00093 -0.00064 -0.00088 -0.00125 -0.00096 -0.00120 0.00215 0.00205 0.00197 0.00169 0.00159 0.00151 0.00194 0.00184 0.00176 -0.00082 -0.00022 -0.00059 -0.00097 -0.00037 -0.00074 -0.00095 -0.00035 -0.00073 0.00070 0.00073 0.00073 0.00076 0.00079 0.00080 0.00085 0.00089 0.00089 -0.00057 -0.00035 -0.00070 -0.00058 -0.00035 -0.00070 -0.00053 -0.00030 -0.00065 -0.00045 0.00000 -0.00060 -0.00010 0.00033 -0.00005 -0.00001 0.00020 0.00008 -0.00006 -0.00009 0.00001 -0.00001 0.00005 0.00007 0.00007 0.00005 0.00002 0.00006 -0.00003 0.00001 -0.00002 0.00004 0.00004 0.00006 -0.00007 0.00030 0.00019 -0.00045 0.00023 -0.00015 -0.00019 -0.00004 -0.00007 0.00017 -0.00018 0.00010 0.00002 0.00002 0.00015 -0.00011 0.00011 -0.00021 0.00005 0.00019 0.00006 0.00001 -0.00001 -0.00024 0.00000 0.00017 -0.00013 0.00009 -0.00005 -0.00013 0.00004 -0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00006 0.00026 -0.00009 -0.00017 0.00006 0.00005 -0.00010 -0.00024 -0.00037 -0.00042 -0.00087 -0.00082 -0.00086 0.00161 0.00094 0.00133 -0.00148 -0.00119 -0.00127 -0.00083 -0.00053 -0.00062 -0.00103 -0.00073 -0.00082 0.00325 0.00299 0.00292 0.00253 0.00227 0.00219 0.00271 0.00245 0.00237 -0.00049 -0.00032 -0.00048 -0.00073 -0.00055 -0.00072 -0.00075 -0.00057 -0.00074 0.00048 0.00052 0.00050 0.00077 0.00080 0.00078 0.00077 0.00080 0.00078 -0.00048 -0.00029 -0.00059 -0.00052 -0.00034 -0.00063 -0.00045 -0.00027 -0.00057 2.77934 2.77496 2.80894 1.87623 2.91819 2.91582 2.08609 2.89442 2.09842 2.09224 2.91525 2.09465 2.10164 2.10317 2.10081 2.08686 2.08973 2.08871 2.88893 2.10500 2.10339 2.08895 2.08583 2.08582 1.96408 1.88121 1.92477 1.93735 1.79800 1.97006 1.90058 1.92518 1.96010 1.91187 1.91355 1.91141 1.89235 1.87242 1.97173 1.89505 1.89971 1.91817 1.92099 1.85427 1.86733 1.91564 1.92276 1.93892 1.91848 1.90072 1.92840 1.93360 1.94499 1.87646 1.89431 1.88396 1.87828 1.91777 1.91341 1.93511 1.93760 1.88191 1.92951 1.92624 1.92822 1.89434 1.89541 1.88911 -3.00557 1.17213 -0.92068 3.13745 -1.03701 1.02826 1.17916 -1.01749 -3.07788 1.08801 -1.03993 -3.09025 -3.01711 1.13813 -0.91219 -0.87291 -3.00085 1.23202 -1.04642 3.10435 1.09293 3.06558 0.93316 -1.07826 0.93515 -1.19727 3.07449 1.21716 -2.97543 -0.87048 -2.93781 -0.84722 1.25773 -0.89995 1.19064 -2.98760 0.94688 -1.13081 3.05442 3.06629 0.98860 -1.10936 -1.18054 3.02495 0.92700 -3.13738 -1.04141 1.04721 1.04802 -3.13920 -1.05058 -1.04345 1.05251 3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000033 0.008590 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.659613e-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 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 6 8 3 20 4 5 10 6 11 12 7 13 14 15 16 17 18 19 9 21 22 23 24 25 1.471 1.4684 1.4867 0.9929 1.5441 1.543 1.1039 1.5316 1.1104 1.1072 1.5427 1.1084 1.1121 1.1129 1.1117 1.1043 1.1058 1.1053 1.5287 1.1139 1.1131 1.1054 1.1038 1.1037 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 2 2 2 4 4 5 3 3 3 6 6 11 3 3 3 7 7 13 1 1 1 4 4 15 5 5 5 17 17 18 1 1 1 9 9 21 8 8 8 23 23 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 20 20 20 2 2 2 5 5 5 10 10 10 2 2 2 4 4 4 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 21 21 21 22 22 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 6 6 6 8 8 8 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 4 15 16 9 21 22 4 5 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 23 24 25 23 24 25 23 24 -172.1924 67.1796 -52.7273 179.8129 -59.3695 58.9644 67.4689 -58.3519 -176.4254 62.4236 -59.5157 -176.9853 -172.8204 65.2404 -52.2293 -49.9551 -171.8943 70.636 -60.1415 177.6945 62.453 175.4999 53.3359 -61.9056 53.425 -68.739 176.0196 69.7666 -170.4614 -49.8473 -168.2825 -48.5105 72.1036 -51.5206 68.2514 -171.1344 54.2246 -64.8203 174.9766 175.6415 56.5966 -63.6065 -67.6839 173.2712 53.0681 -179.7314 -59.6519 60.0344 60.0769 -179.8437 -60.1574 -59.7594 60.32 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:7,9,5,8,4,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s1;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.922948 0.000000 3.170878 1.438269 0.000000 2.344429 2.431091 1.537743 0.000000 4.428496 2.447464 1.537463 2.544155 0.000000 1.449376 2.940697 2.531974 1.527994 3.899460 0.000000 5.493237 2.957431 2.527430 3.895927 1.524955 5.055492 0.000000 1.449915 4.839244 4.359449 3.685482 5.727989 2.427837 6.643441 0.000000 2.340625 5.960234 5.242207 4.653698 6.428077 3.689361 7.264090 1.519183 0.000000 2.922131 1.990418 1.115768 2.200657 2.211132 2.725953 2.743279 3.927797 4.636484 0.000000 3.245756 2.719011 2.190239 1.103947 2.816938 2.171635 4.244694 4.519221 5.575825 3.118218 0.000000 2.336321 3.390670 2.179882 1.112463 2.756611 2.154911 4.158768 3.784669 4.430821 2.603946 1.772553 0.000000 4.394135 3.397514 2.176052 2.744800 1.107829 4.150478 2.169164 5.763066 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 25 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 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 H 1S|2S|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|25 H 1S|2S 1.13237 0.85938 0.94387 0.90627 1.04378 1.19011 1.19124 0.22673 0.36196 0.41100 1.13228 0.85955 0.94222 0.89361 1.25197 1.12210 1.09345 0.44816 0.31750 0.36844 1.17446 0.81411 0.74718 0.52124 0.89840 0.90495 0.73909 0.06322 0.15960 0.03747 1.17428 0.81413 0.72791 0.62157 0.87768 0.89570 0.90180 0.06491 0.17267 0.18826 1.17428 0.81423 0.72636 0.60135 0.87349 0.89565 0.90010 0.09734 0.13259 0.17504 1.17440 0.81415 0.74739 0.60606 0.84142 0.83429 0.91949 0.06623 0.12136 0.15556 1.17421 0.81434 0.72495 0.67444 0.90386 0.89663 0.92230 0.19922 0.18229 0.20933 1.17441 0.81424 0.75034 0.57716 0.77349 0.93058 0.88952 0.05015 0.11999 0.12868 1.17421 0.81433 0.72858 0.66925 0.91743 0.89952 0.90998 0.20213 0.17924 0.19511 0.51270 0.26640 0.51441 0.29736 0.50547 0.26932 0.51255 0.27910 0.51460 0.29686 0.52083 0.28525 0.51375 0.26759 0.51031 0.25649 0.51450 0.26870 0.51585 0.26892 0.49785 0.18094 0.51923 0.29679 0.51853 0.28971 0.51335 0.28529 0.51094 0.26005 0.51100 0.26004 0.1916 1.3817 0.3545 1.4393 -51.9234 -53.6321 -61.2225 2.8725 3.8788 -1.1146 3.6693 1.9606 -5.6298 2.8725 3.8788 -1.1146 -10.6308 1.2250 5.0080 3.5043 7.0941 -4.6540 -3.4113 -0.7226 -3.7480 -3.9042 -2139.5179 -338.0843 -244.4459 27.5345 39.9756 5.4182 16.8365 37.8035 18.7505 -413.8757 -409.8365 -96.3812 -4.2094 2.8523 5.4862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,9,5,8,4,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s1;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728842 0.000000 3.019631 1.486745 0.000000 2.413570 2.486906 1.544067 0.000000 4.344413 2.496968 1.543009 2.572228 0.000000 1.470996 3.015726 2.554422 1.531552 3.930886 0.000000 5.332752 3.025054 2.572714 3.950446 1.542728 5.118986 0.000000 1.468445 4.680861 4.293153 3.751946 5.709253 2.444491 6.570729 0.000000 2.419133 5.700408 5.149940 4.820219 6.414682 3.761963 7.095222 1.528725 0.000000 2.618102 2.042027 1.103919 2.169617 2.186843 2.712897 2.780169 3.792152 4.395303 0.000000 3.375984 2.732533 2.182741 1.110393 2.862833 2.171502 4.305402 4.593683 5.792656 3.084969 0.000000 2.565952 3.441969 2.181419 1.107195 2.760508 2.154780 4.191064 3.995323 4.834087 2.574000 1.785847 0.000000 4.360175 3.441430 2.167683 2.751826 1.108435 4.146894 2.184624 5.797135 6.352840 2.565533 3.150771 2.476298 0.000000 4.985428 2.759013 2.174099 2.825417 1.112144 4.272130 2.189704 6.347890 7.217723 3.094752 2.665208 3.100469 1.776221 0.000000 2.123461 3.960465 3.519312 2.193414 4.758200 1.112924 6.067492 2.764432 4.132835 3.782356 2.457296 2.565223 4.869425 4.942157 0.000000 2.127688 2.599682 2.727784 2.177705 4.217510 1.111662 5.218227 2.656251 4.069082 2.897374 2.592551 3.078049 4.686334 4.504954 1.809978 0.000000 5.605000 2.652986 2.788787 4.259497 2.188956 5.269918 1.104282 6.714711 7.339070 3.040078 4.522709 4.747716 3.102546 2.584701 6.251911 5.133660 0.000000 5.172743 3.472127 2.876817 4.273709 2.194110 5.267054 1.105811 6.330527 6.627750 2.642020 4.862841 4.402481 2.513269 3.110223 6.276906 5.410955 1.782503 0.000000 6.309811 4.001531 3.533443 4.768030 2.201795 6.059345 1.105283 7.599484 8.095426 3.824173 4.989664 4.882828 2.567458 2.505914 6.942607 6.217143 1.793715 1.788142 0.000000 4.392224 0.992910 2.024424 2.710630 2.651187 3.411756 3.293788 5.377227 6.510864 2.870274 2.538661 3.686948 3.645121 2.490085 4.174816 3.001859 2.869700 3.991174 4.093783 0.000000 2.123575 5.352955 4.976561 4.130801 6.379703 2.702845 7.393326 1.113931 2.188888 4.652372 4.801908 4.321324 6.424254 6.893867 2.553297 2.985837 7.551655 7.246290 8.392098 5.914777 0.000000 2.119747 4.374187 4.344597 4.036623 5.849199 2.695404 6.571600 1.113061 2.190078 3.858574 4.796017 4.537217 6.135509 6.455651 3.154295 2.425347 6.531981 6.366268 7.648928 5.087529 1.799717 0.000000 3.391497 6.535454 6.133459 5.796731 7.451351 4.604342 8.087032 2.178245 1.105437 5.382393 6.717617 5.874423 7.437580 8.238272 4.866627 4.764364 8.257515 7.603069 9.109606 7.342861 2.536112 2.535835 0.000000 2.668953 5.418064 4.878457 4.881804 6.054408 4.050927 6.519113 2.174848 1.103751 3.961810 5.928968 4.924055 6.025938 6.960578 4.665481 4.276072 6.749964 5.930136 7.516788 6.316691 3.105334 2.536037 1.793302 0.000000 2.673864 6.231560 5.447187 4.961092 6.567167 4.057090 7.343711 2.176344 1.103745 4.735778 5.935074 4.729071 6.320022 7.368081 4.285547 4.615900 7.736827 6.862830 8.269269 6.997276 2.535021 3.106908 1.794000 1.788662 0.000000 2.8069429 0.6268350 0.5883769 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3547 LenP2D= 12187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.96D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -425.952198363339 -426.021798588091 -0.069600224752 -426.195735076515 -0.173936488424 -426.203345236406 -0.007610159890 -426.206346174350 -0.003000937944 -426.206397928231 -0.000051753881 -426.206404413244 -0.000006485013 -426.206436839716 -0.000032426472 -426.206436898965 -0.000000059249 -426.206436920309 -0.000000021345 -426.206436929537 -0.000000009227 -426.206436930069 -0.000000000533 -426.206436930131 -0.000000000061 -426.206436930126 0.000000000005 -426.206436930 14 4.244251705911e+02 -1.957495637052e+03 6.256956823783e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29213757. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.53751617e-02 5.43617790e-01 1.39453901e-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 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001521856 -0.008146591 0.006108143 -0.001894470 -0.005605580 -0.030041911 -0.003117248 0.000248862 0.015147250 -0.001540231 -0.001008763 0.003107512 -0.003350979 -0.006525257 0.004412477 0.000597508 -0.000205040 0.008360231 0.005988984 -0.002685963 -0.002882741 0.002619206 -0.004161873 0.007607861 -0.005539532 -0.003544003 0.000058079 0.002063922 0.004546654 0.008361879 0.005679650 0.001827099 -0.002045300 -0.001825597 0.001815457 -0.003994972 -0.000990534 -0.000071308 -0.000036501 -0.000943159 0.004002159 -0.001387292 -0.000187106 0.007350778 -0.002287827 0.003145075 0.002731684 -0.002976383 0.000285958 0.001673167 -0.003250216 -0.003197403 -0.005231213 0.000910909 0.006466555 -0.000974758 0.003169707 0.007904894 0.012795469 0.003468583 -0.006156059 0.002919948 -0.003114349 -0.003051895 -0.001076680 -0.005918442 -0.006659011 -0.002024757 -0.003066224 0.003112724 -0.002389129 -0.002238269 -0.000933110 0.003739639 0.002527794 0.030041911 0.005683490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -426.214046797351 -426.214078266176 -0.000031468825 -426.214076426272 0.000001839905 -426.214079041687 -0.000002615416 -426.214079075300 -0.000000033612 -426.214079077204 -0.000000001905 -426.214079077256 -0.000000000052 -426.214079077270 -0.000000000015 -426.214079077 8 4.240326552361e+02 -1.950676547024e+03 6.225495536628e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29213402. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 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 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 -18.749398 -18.749115 -9.937690 -9.934585 -9.931724 -9.892688 -9.892042 -9.880038 -9.875304 -0.919327 -0.913468 -0.715514 -0.687687 -0.657394 -0.596143 -0.542839 -0.531702 -0.523549 -0.438047 -0.422560 -0.411713 -0.405651 -0.395844 -0.374679 -0.359887 -0.348278 -0.332618 -0.325215 -0.311911 -0.306192 -0.301265 -0.291698 -0.287498 -0.258598 -0.255783 -0.211850 -0.193248 0.048955 0.069230 0.091701 0.097310 0.102652 0.111801 0.121941 0.126604 0.143644 0.150349 0.160587 0.164034 0.174098 0.177382 0.182477 0.185799 0.188977 0.194755 0.200701 0.208171 0.211587 0.219628 0.241474 0.253818 0.260926 0.283362 0.285281 0.292146 0.297489 0.305112 0.321046 0.338221 0.357430 0.362545 0.371553 0.387842 0.410945 0.432766 0.447889 0.455767 0.465623 0.485166 0.511736 0.531721 0.618447 0.675305 0.721236 0.780801 0.824542 0.839567 0.863098 0.878280 0.887932 0.930722 0.960893 0.965537 0.979626 1.000077 1.011070 1.037666 1.062958 1.076479 1.086604 1.090603 1.100365 1.130346 1.143456 1.161296 1.171059 1.214791 1.232330 1.278244 1.320642 1.422328 1.652938 1.754963 22.463246 22.514813 22.576054 22.606199 22.629855 22.661863 22.671531 41.501261 41.541953 29.118902 29.118259 15.960611 15.960187 15.959202 15.956158 15.957879 15.956712 15.957512 2.449957 2.530687 1.518429 1.433349 1.500619 1.543259 1.502452 1.400613 1.424610 1.328622 1.049628 1.342981 1.325657 1.007980 1.207252 1.091747 1.307768 1.168589 1.252640 1.205958 1.395120 1.208387 1.362742 1.185914 1.885841 2.049892 2.230748 2.159463 1.434289 1.645796 1.551846 1.239508 1.080435 1.486101 1.125384 1.243173 1.163710 1.346717 1.203387 1.100866 1.310582 1.077968 1.092309 0.928953 1.068069 1.268283 1.314210 1.420279 1.256419 1.386079 1.516420 1.651423 1.381883 1.326266 1.429465 1.331010 1.436184 1.398942 1.718159 1.931176 1.871080 1.689680 1.881415 1.754747 1.930263 2.368338 1.947832 2.310180 1.887148 2.450993 2.018155 1.896137 1.631926 2.433183 2.351491 2.758691 2.646163 3.051408 2.964081 3.096222 2.945626 2.868178 2.924443 2.986602 3.096443 2.926923 2.604603 2.594014 2.727377 2.540851 2.603155 2.630805 2.611187 2.648305 2.667772 2.636673 2.689510 2.755480 2.735834 2.613766 2.852507 2.842725 4.922791 5.108046 57.411191 57.406272 57.407837 57.400870 57.384448 57.378647 57.376370 105.850599 105.847916 4.240326552361D+02 PT483.300S 2018-04-17T12:08:27.000+02:00 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 O O C C C C C C C H H H H H H H H H H H H H H H H -0.266712 -0.429278 -0.059728 -0.438914 -0.390424 -0.280354 -0.701588 -0.208562 -0.689787 0.220904 0.188232 0.225207 0.208355 0.188540 0.193921 0.218653 0.233204 0.216801 0.215237 0.321211 0.183981 0.191766 0.201364 0.229006 0.228963 0.00000 -9.89269 -9.89204 -9.88004 -9.87530 -0.91933 -0.91347 -0.71551 -0.68769 -0.65739 -0.59614 -0.54284 -0.53170 -0.52355 -0.43805 -0.42256 -0.41171 -0.40565 -0.39584 -0.37468 -0.35989 -0.34828 -0.33262 -0.32522 -0.31191 -0.30619 -0.30126 -0.29170 -0.28750 -0.25860 -0.25578 -0.21185 -0.19325 0.04895 0.06923 0.09170 0.09731 0.10265 0.11180 0.12194 0.12660 0.14364 0.15035 0.16059 0.16403 0.17410 0.17738 0.18248 0.18580 0.18898 0.19475 0.20070 0.20817 0.21159 0.21963 0.24147 0.25382 0.26093 0.28336 0.28528 0.29215 0.29749 0.30511 0.32105 0.33822 0.35743 0.36254 0.37155 0.38784 0.41095 0.43277 0.44789 0.45577 0.46562 0.48517 0.51174 0.53172 0.61845 0.67530 0.72124 0.78080 0.82454 0.83957 0.86310 0.87828 0.88793 0.93072 0.96089 0.96554 0.97963 1.00008 1.01107 1.03767 1.06296 1.07648 1.08660 1.09060 1.10036 1.13035 1.14346 1.16130 1.17106 1.21479 1.23233 1.27824 1.32064 1.42233 1.65294 1.75496 22.46325 22.51481 22.57605 22.60620 22.62986 22.66186 22.67153 41.50126 41.54195 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 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 -18.74940 -18.74912 -9.93769 -9.93459 -9.93172 -9.89269 -9.89204 -9.88004 -9.87530 -0.91933 -0.91347 -0.71551 -0.68769 -0.65739 -0.59614 -0.54284 -0.53170 -0.52355 -0.43805 -0.42256 -0.41171 -0.40565 -0.39584 -0.37468 -0.35989 -0.34828 -0.33262 -0.32522 -0.31191 -0.30619 -0.30126 -0.29170 -0.28750 -0.25860 -0.25578 -0.21185 -0.19325 0.04895 0.06923 0.09170 0.09731 0.10265 0.11180 0.12194 0.12660 0.14364 0.15035 0.16059 0.16403 0.17410 0.17738 0.18248 0.18580 0.18898 0.19475 0.20070 0.20817 0.21159 0.21963 0.24147 0.25382 0.26093 0.28336 0.28528 0.29215 0.29749 0.30511 0.32105 0.33822 0.35743 0.36254 0.37155 0.38784 0.41095 0.43277 0.44789 0.45577 0.46562 0.48517 0.51174 0.53172 0.61845 0.67530 0.72124 0.78080 0.82454 0.83957 0.86310 0.87828 0.88793 0.93072 0.96089 0.96554 0.97963 1.00008 1.01107 1.03767 1.06296 1.07648 1.08660 1.09060 1.10036 1.13035 1.14346 1.16130 1.17106 1.21479 1.23233 1.27824 1.32064 1.42233 1.65294 1.75496 22.46325 22.51481 22.57605 22.60620 22.62986 22.66186 22.67153 41.50126 41.54195 -0.00109 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10767 0.05851 0.00986 0.00550 0.03441 0.02273 0.01813 0.02645 0.02822 0.00318 -0.00082 0.00729 -0.00213 0.00078 -0.00178 0.01362 0.01111 0.01602 -0.00307 -0.00026 -0.00752 -0.00451 0.00468 0.00195 0.00810 -0.03743 -0.00329 -0.00024 0.01221 -0.05443 -0.02204 -0.01146 -0.00625 0.01341 0.00986 -0.00043 0.00197 -0.00434 -0.00147 -0.00462 0.00858 0.00117 -0.00203 -0.00123 -0.00304 0.00001 0.00546 0.00052 0.00590 -0.00027 0.00546 -0.00151 0.00043 0.00188 0.00401 0.00043 0.00380 0.00123 -0.01682 -0.00621 -0.01425 -0.01512 0.01045 0.00137 0.00118 0.00632 -0.00604 0.00350 -0.00455 -0.00280 0.00612 -0.01418 0.00258 -0.00227 0.03371 0.00000 -0.00835 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-0.00226 0.06698 -0.05024 -0.07304 0.04188 0.04234 -0.11867 -0.01928 0.02998 -0.00486 -0.00001 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 H 1S 2S 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 25 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 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 H 1S|2S|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|25 H 1S|2S 1.13240 0.85938 0.94375 0.92059 1.03646 1.12872 1.24182 0.24471 0.34101 0.43593 1.13239 0.85946 0.94793 0.91606 1.24649 1.14174 1.03894 0.45529 0.35663 0.34885 1.17449 0.81410 0.74491 0.53753 0.90530 0.93022 0.69301 0.07127 0.17125 0.00790 1.17429 0.81415 0.72703 0.62439 0.86971 0.88786 0.91167 0.06467 0.15717 0.20407 1.17431 0.81425 0.72573 0.60931 0.86887 0.88587 0.90196 0.10137 0.11381 0.18437 1.17442 0.81417 0.74376 0.61469 0.85737 0.78793 0.93409 0.07037 0.08920 0.17220 1.17425 0.81436 0.72420 0.68388 0.90102 0.88021 0.92273 0.20164 0.16566 0.21782 1.17444 0.81426 0.74758 0.58603 0.75267 0.92283 0.89989 0.04966 0.10268 0.14870 1.17423 0.81435 0.72712 0.67788 0.91246 0.88306 0.91920 0.20070 0.15781 0.21339 0.51501 0.24912 0.51098 0.30297 0.50905 0.27750 0.51218 0.28433 0.51281 0.30463 0.51578 0.29328 0.51084 0.28303 0.50838 0.26020 0.51059 0.27672 0.51140 0.27807 0.49181 0.19247 0.51535 0.30291 0.51491 0.29397 0.50855 0.29058 0.50892 0.26333 0.50906 0.26502 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 O O C C C C C C C H H H H H H H H H H H H H H H H -0.284759 -0.443775 -0.049981 -0.435000 -0.379840 -0.258191 -0.685772 -0.198728 -0.680210 0.235873 0.186050 0.213449 0.203490 0.182559 0.190943 0.206122 0.231420 0.212690 0.210531 0.315716 0.181742 0.191123 0.200874 0.227752 0.225924 0.00000 2.07180637e-03 7.22325731e-01 1.73074639e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0053 1.8360 0.4399 1.8879 -50.6908 -53.9773 -60.7116 2.6407 2.8087 -1.8865 4.4357 1.1493 -5.5850 2.6407 2.8087 -1.8865 -15.2087 2.3244 2.9978 1.2561 6.1431 -6.5461 -1.3362 2.7633 -3.7340 -5.7441 -2053.9476 -398.5474 -233.0895 21.6947 18.0366 1.6782 7.8381 15.4634 3.6564 -416.9384 -391.1779 -104.2455 -7.5722 -2.5602 7.6720 0 -426.2140791 9.236E-9 5.902E-5 3.2978631,0.8544662,-4.1523294,1.9632774,2.088176,-1.4025867 C01[X(C7H16O2)] 0.0020718 0.7223257 0.1730746 @ 0.000095820 0.000134463 -0.000028282 -0.000084502 -0.000109507 0.000183477 0.000142088 0.000115501 -0.000239243 -0.000020868 0.000012997 0.000084199 -0.000023154 -0.000081715 0.000032972 -0.000150829 -0.000158272 0.000065545 -0.000000562 0.000072257 0.000009264 0.000025897 0.000027865 0.000017415 -0.000039575 -0.000028632 -0.000026031 0.000013246 -0.000002019 -0.000016893 0.000001983 0.000019390 -0.000013339 -0.000005932 0.000001589 -0.000011526 -0.000002519 -0.000003557 0.000005974 0.000003099 0.000001108 -0.000015123 -0.000020390 0.000012568 -0.000012381 0.000015089 0.000006859 -0.000047708 0.000022496 -0.000003851 -0.000022254 -0.000028907 -0.000012170 0.000015468 0.000015843 0.000000983 0.000006362 0.000019461 -0.000023811 0.000034133 -0.000006115 0.000000822 -0.000019657 -0.000003180 0.000009176 -0.000020985 0.000004458 0.000005133 0.000002284 0.000016390 -0.000010291 -0.000002267 0.000010666 0.000013115 0.000018595 116.0737 AuxInfo=1/0/N:7,9,5,8,4,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s1;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000294551 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:7,9,5,8,4,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s1;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20208.inp" -scrdir="/scratch/" chk=000294551-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 000294551 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 16 16 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000253 0.000076 0.070455 0.026985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.032443e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.8802631908 122 280 122 37 37 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 25 25 25 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 0 116.0737 AuxInfo=1/0/N:7,9,5,8,4,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s1;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728842 0.000000 3.019631 1.486745 0.000000 2.413571 2.486905 1.544067 0.000000 4.344413 2.496968 1.543008 2.572228 0.000000 1.470996 3.015726 2.554422 1.531553 3.930886 0.000000 5.332753 3.025053 2.572714 3.950446 1.542728 5.118986 0.000000 1.468445 4.680861 4.293153 3.751947 5.709253 2.444491 6.570729 0.000000 2.419133 5.700408 5.149941 4.820220 6.414682 3.761963 7.095222 1.528726 0.000000 2.618102 2.042027 1.103919 2.169617 2.186843 2.712897 2.780170 3.792151 4.395303 0.000000 3.375985 2.732533 2.182741 1.110393 2.862833 2.171503 4.305402 4.593684 5.792657 3.084968 0.000000 2.565952 3.441969 2.181419 1.107196 2.760508 2.154780 4.191064 3.995323 4.834087 2.574000 1.785847 0.000000 4.360174 3.441430 2.167682 2.751826 1.108435 4.146894 2.184624 5.797134 6.352840 2.565532 3.150771 2.476299 0.000000 4.985428 2.759013 2.174099 2.825417 1.112144 4.272130 2.189703 6.347890 7.217724 3.094752 2.665208 3.100470 1.776221 0.000000 2.123462 3.960465 3.519312 2.193415 4.758200 1.112924 6.067492 2.764433 4.132836 3.782356 2.457296 2.565223 4.869425 4.942157 0.000000 2.127689 2.599681 2.727785 2.177705 4.217510 1.111662 5.218227 2.656251 4.069083 2.897374 2.592551 3.078049 4.686333 4.504954 1.809978 0.000000 5.605000 2.652987 2.788787 4.259497 2.188956 5.269919 1.104281 6.714712 7.339070 3.040079 4.522709 4.747717 3.102546 2.584701 6.251912 5.133660 0.000000 5.172743 3.472127 2.876817 4.273709 2.194111 5.267055 1.105812 6.330527 6.627750 2.642021 4.862841 4.402482 2.513269 3.110223 6.276906 5.410955 1.782503 0.000000 6.309811 4.001531 3.533442 4.768030 2.201794 6.059346 1.105283 7.599484 8.095426 3.824173 4.989663 4.882828 2.567458 2.505913 6.942607 6.217143 1.793715 1.788142 0.000000 4.392224 0.992910 2.024424 2.710629 2.651187 3.411756 3.293788 5.377226 6.510864 2.870274 2.538661 3.686947 3.645121 2.490085 4.174815 3.001859 2.869701 3.991174 4.093783 0.000000 2.123575 5.352956 4.976562 4.130802 6.379703 2.702846 7.393326 1.113932 2.188888 4.652372 4.801908 4.321324 6.424254 6.893868 2.553297 2.985838 7.551656 7.246291 8.392099 5.914777 0.000000 2.119747 4.374187 4.344597 4.036623 5.849199 2.695404 6.571600 1.113060 2.190077 3.858574 4.796017 4.537217 6.135509 6.455651 3.154295 2.425347 6.531982 6.366268 7.648928 5.087529 1.799717 0.000000 3.391496 6.535453 6.133459 5.796731 7.451351 4.604341 8.087032 2.178244 1.105436 5.382393 6.717617 5.874423 7.437579 8.238272 4.866627 4.764364 8.257515 7.603069 9.109605 7.342861 2.536111 2.535835 0.000000 2.668953 5.418063 4.878456 4.881804 6.054408 4.050926 6.519113 2.174848 1.103751 3.961810 5.928968 4.924054 6.025938 6.960578 4.665481 4.276072 6.749964 5.930136 7.516788 6.316691 3.105333 2.536036 1.793301 0.000000 2.673863 6.231559 5.447187 4.961092 6.567167 4.057089 7.343711 2.176344 1.103746 4.735778 5.935074 4.729071 6.320021 7.368080 4.285547 4.615900 7.736827 6.862830 8.269268 6.997275 2.535020 3.106908 1.794000 1.788662 0.000000 C7H16O2 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 0 116.0737 AuxInfo=1/0/N:7,9,5,8,4,6,3,2,1/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s4;s5;s1;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.8069435 0.6268350 0.5883768 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= 3741 NPrTT= 18382 LenC2= 3547 LenP2D= 12187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.96D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -425.970993284322 -426.034080540830 -0.063087256509 -426.201099759658 -0.167019218828 -426.210313684765 -0.009213925107 -426.213998807300 -0.003685122535 -426.214031642204 -0.000032834905 -426.214038998443 -0.000007356238 -426.214012308607 0.000026689836 -426.214012458979 -0.000000150372 -426.214012478563 -0.000000019584 -426.214012502256 -0.000000023693 -426.214012504381 -0.000000002125 -426.214012504445 -0.000000000064 -426.214012504450 -0.000000000005 -426.214012504 14 4.240328381767e+02 -1.950676819222e+03 6.225497053502e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29213610. IVT= 64924 IEndB= 64924 NGot= 402653184 MDV= 374437005 LenX= 374437005 LenY= 374421680 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29213365. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.03D-15 1.28D-09 XBig12= 6.83D+01 1.59D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.03D-15 1.28D-09 XBig12= 6.17D+00 4.61D-01. 75 vectors produced by pass 2 Test12= 4.03D-15 1.28D-09 XBig12= 1.24D-02 1.08D-02. 75 vectors produced by pass 3 Test12= 4.03D-15 1.28D-09 XBig12= 1.74D-06 1.40D-04. 27 vectors produced by pass 4 Test12= 4.03D-15 1.28D-09 XBig12= 4.94D-11 9.04D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.28D-09 XBig12= 1.51D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 330 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.284 -2.057 81.007 -1.458 0.072 74.046 126.925 -6.452 124.234 -1.819 -2.390 122.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT587.300S 2018-04-17T12:11:04.000+02:00 -18.74939 -18.74912 -9.93768 -9.93459 -9.93171 -9.89268 -9.89203 -9.88005 -9.87530 -0.91933 -0.91346 -0.71551 -0.68768 -0.65739 -0.59614 -0.54284 -0.53170 -0.52354 -0.43805 -0.42256 -0.41171 -0.40564 -0.39584 -0.37467 -0.35988 -0.34828 -0.33262 -0.32521 -0.31191 -0.30619 -0.30127 -0.29170 -0.28750 -0.25859 -0.25578 -0.21185 -0.19325 0.04896 0.06924 0.09170 0.09731 0.10266 0.11180 0.12194 0.12661 0.14364 0.15036 0.16060 0.16405 0.17410 0.17738 0.18248 0.18580 0.18897 0.19475 0.20070 0.20817 0.21159 0.21963 0.24147 0.25382 0.26094 0.28335 0.28528 0.29219 0.29748 0.30511 0.32104 0.33821 0.35743 0.36256 0.37157 0.38784 0.41093 0.43275 0.44791 0.45577 0.46564 0.48517 0.51175 0.53174 0.61845 0.67531 0.72124 0.78080 0.82454 0.83958 0.86310 0.87829 0.88794 0.93073 0.96089 0.96554 0.97963 1.00009 1.01108 1.03767 1.06296 1.07648 1.08660 1.09060 1.10036 1.13033 1.14346 1.16129 1.17107 1.21479 1.23233 1.27823 1.32064 1.42233 1.65295 1.75498 22.46326 22.51481 22.57606 22.60621 22.62985 22.66187 22.67154 41.50127 41.54195 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 O O C C C C C C C H H H H H H H H H H H H H H H H -0.284839 -0.443836 -0.049707 -0.435086 -0.379924 -0.258000 -0.685734 -0.198686 -0.680196 0.235797 0.186043 0.213455 0.203493 0.182552 0.190931 0.206037 0.231401 0.212680 0.210534 0.315708 0.181725 0.191100 0.200877 0.227750 0.225922 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.284839 -0.128128 0.186091 -0.035588 0.006121 0.138969 -0.031118 0.174140 -0.025647 0.00000 3.65475765e-03 -6.84366677e-01 -2.88635394e-01 9.82836363e+01 -2.05696483e+00 8.10067819e+01 -1.45837170e+00 7.22063924e-02 7.40459187e+01 -23.4150 -11.0100 -7.9100 -0.0001 0.0005 0.0006 41.6726 54.6372 55.1532 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 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