Gaussian 09 GINC-KIMIK2031 CBGUSER 000101924 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,11,6,7,9,10,13,5,8,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s5;s4;s6s8;s7s8;s5;s11;s1s12;s13;s6;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18566.inp" -scrdir="/scratch/" chk=000101924.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 14 13 4 4 8 6 7 11 9 15 10 16 9 10 17 18 12 19 13 20 14 21 22 23 1.2288 1.2541 1.2542 1.42 1.395 1.3949 1.4544 1.3948 1.0861 1.3948 1.0874 1.3949 1.3949 1.0871 1.0871 1.3512 1.0877 1.4907 1.0837 1.5062 1.0929 1.0938 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 7 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 5 5 12 11 11 13 1 1 12 13 13 13 21 21 22 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 8 8 7 11 11 9 15 15 10 16 16 9 10 10 8 17 17 8 18 18 12 19 19 13 20 20 12 14 14 21 22 23 22 23 23 122.5294 118.7377 118.7328 119.993 119.9987 120.0083 120.0032 122.5858 117.3993 119.9984 121.0301 118.9714 120.0041 119.9987 119.9972 120.0005 117.9851 122.0139 120.0077 117.9446 122.0477 125.0785 115.4909 119.4275 120.9467 122.9294 116.1075 122.2483 121.0984 116.6404 109.3618 109.1726 111.1548 109.8314 109.5632 107.734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 15 15 5 5 16 16 4 4 10 10 4 4 9 9 5 5 19 19 11 11 20 20 1 1 1 12 12 12 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 9 10 9 10 9 15 9 15 10 16 10 16 12 19 12 19 8 17 8 17 8 18 8 18 6 17 6 17 7 18 7 18 13 20 13 20 1 14 1 14 21 22 23 21 22 23 0.0047 -179.9885 179.9635 -0.0298 0.0237 -178.6975 -179.977 1.3017 -0.0101 -179.9216 179.9907 0.0792 20.0063 -160.6422 -159.9945 19.357 -0.0188 -179.7438 178.7676 -0.9574 -0.0085 -179.9725 179.9048 -0.0592 -179.993 -0.2794 0.0002 179.7139 -179.9933 -0.0308 0.0134 179.9759 179.5153 1.0516 0.1874 -178.2764 -0.5212 -179.2298 178.0429 -0.6657 -82.739 37.4524 156.1599 95.9855 -143.8231 -25.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4632 LenP2D= 15858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.69D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00325 0.00838 0.01418 0.01876 0.01900 0.01950 0.02050 0.02088 0.02154 0.02155 0.02157 0.02157 0.02157 0.02166 0.02713 0.03519 0.06982 0.07420 0.09941 0.13892 0.14380 0.15987 0.16000 0.16004 0.16009 0.16082 0.16207 0.16301 0.20432 0.21974 0.22050 0.22453 0.22963 0.24456 0.24953 0.25000 0.25009 0.25294 0.26436 0.31907 0.32303 0.34279 0.34461 0.34517 0.35086 0.35129 0.35147 0.35151 0.35293 0.35566 0.36938 0.39055 0.42243 0.42699 0.45475 0.46500 0.46752 0.49988 0.55592 0.70331 0.81714 0.84530 RFO step: Lambda=-1.48584508D-08. 1 2 0.00080297 0.00000067 0.00000065 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.39515 2.44181 2.44103 2.80149 2.69855 2.69598 2.77318 2.65126 2.06806 2.65606 2.07054 2.67375 2.66788 2.06554 2.06527 2.58785 2.07959 2.82607 2.07421 2.87704 2.09186 2.07912 2.09197 2.16642 2.05816 2.05861 2.06664 2.14974 2.06680 2.11209 2.09378 2.07731 2.11820 2.07854 2.08645 2.07655 2.07848 2.12816 2.07381 2.12842 2.08095 2.06747 2.12996 2.08575 2.22720 2.03802 2.01796 2.10985 2.13172 2.04162 2.12447 2.12573 2.03298 1.92833 1.92263 1.92849 1.90855 1.86690 1.90800 0.00159 -3.14002 -3.13985 0.00172 0.00057 -3.14091 -3.14042 0.00128 -0.00085 3.14107 3.14017 -0.00109 0.00398 -3.13855 -3.13701 0.00365 0.00018 3.14159 -3.14152 -0.00011 0.00037 -3.14115 -3.14155 0.00011 3.14089 -0.00052 -0.00068 3.14108 -3.14117 0.00036 0.00041 -3.14125 3.14021 -0.00032 -0.00045 -3.14098 0.00293 -3.13808 -3.13967 0.00250 -2.11488 -0.00428 2.10574 1.02613 3.13674 -1.03643 0.00001 -0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00005 -0.00003 -0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00006 0.00004 0.00003 -0.00007 0.00004 -0.00006 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00004 -0.00004 -0.00002 0.00011 -0.00009 0.00000 -0.00001 -0.00004 0.00001 -0.00002 -0.00006 -0.00016 -0.00010 -0.00019 0.00008 0.00005 0.00012 0.00009 -0.00061 -0.00057 -0.00064 -0.00061 -0.00001 -0.00001 0.00009 0.00009 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00004 0.00007 0.00006 -0.00002 -0.00003 -0.00004 -0.00005 -0.00007 -0.00001 -0.00010 -0.00005 0.00013 0.00019 0.00008 0.00014 -0.00141 -0.00127 -0.00131 -0.00147 -0.00133 -0.00136 0.00000 -0.00002 -0.00002 0.00011 0.00001 -0.00003 0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00008 -0.00006 0.00002 0.00006 -0.00007 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00004 0.00004 -0.00007 0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00005 -0.00002 0.00006 -0.00001 -0.00010 0.00006 0.00002 -0.00004 -0.00011 -0.00012 -0.00005 -0.00007 -0.00004 -0.00005 -0.00001 -0.00002 0.00002 0.00004 0.00000 0.00002 -0.00012 -0.00006 -0.00010 -0.00003 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00005 -0.00004 -0.00011 0.00013 -0.00005 0.00020 0.00002 -0.00059 -0.00048 -0.00060 -0.00041 -0.00030 -0.00042 0.00001 -0.00006 -0.00006 0.00015 0.00001 -0.00002 0.00009 0.00004 -0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00006 -0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00007 -0.00008 0.00000 0.00006 -0.00006 0.00002 0.00001 -0.00002 0.00001 -0.00012 0.00011 0.00002 -0.00011 0.00008 -0.00002 -0.00003 0.00006 0.00002 0.00002 -0.00004 0.00000 0.00008 -0.00008 0.00010 -0.00005 -0.00012 0.00017 -0.00007 -0.00004 -0.00012 -0.00016 -0.00004 -0.00008 -0.00010 -0.00021 -0.00011 -0.00022 0.00011 0.00010 0.00011 0.00010 -0.00073 -0.00063 -0.00074 -0.00064 0.00002 -0.00002 0.00012 0.00008 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00007 0.00007 0.00011 -0.00002 -0.00002 -0.00006 -0.00006 -0.00004 -0.00006 -0.00014 -0.00016 0.00026 0.00014 0.00027 0.00015 -0.00200 -0.00175 -0.00190 -0.00188 -0.00163 -0.00178 2.39516 2.44175 2.44098 2.80164 2.69856 2.69596 2.77328 2.65130 2.06805 2.65610 2.07054 2.67372 2.66785 2.06554 2.06528 2.58783 2.07958 2.82605 2.07423 2.87704 2.09185 2.07911 2.09202 2.16647 2.05813 2.05858 2.06662 2.14977 2.06680 2.11210 2.09386 2.07723 2.11820 2.07859 2.08639 2.07656 2.07848 2.12814 2.07382 2.12831 2.08106 2.06750 2.12985 2.08584 2.22718 2.03799 2.01802 2.10987 2.13173 2.04158 2.12447 2.12581 2.03291 1.92844 1.92258 1.92837 1.90872 1.86683 1.90796 0.00147 -3.14018 -3.13990 0.00164 0.00047 -3.14112 -3.14053 0.00106 -0.00075 3.14117 3.14028 -0.00099 0.00325 -3.13918 -3.13775 0.00301 0.00019 3.14156 -3.14140 -0.00003 0.00035 -3.14117 -3.14157 0.00009 3.14092 -0.00046 -0.00062 3.14119 -3.14119 0.00034 0.00035 -3.14131 3.14017 -0.00038 -0.00059 -3.14114 0.00319 -3.13795 -3.13940 0.00266 -2.11688 -0.00602 2.10384 1.02426 3.13511 -1.03821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.002900 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.760421e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 14 14 13 4 4 8 6 7 11 9 15 10 16 9 10 17 18 12 19 13 20 14 21 22 23 1.2675 1.2921 1.2917 1.4825 1.428 1.4267 1.4675 1.403 1.0944 1.4055 1.0957 1.4149 1.4118 1.093 1.0929 1.3694 1.1005 1.4955 1.0976 1.5225 1.107 1.1002 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 7 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 5 5 12 11 11 13 1 1 12 13 13 13 21 21 22 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 8 8 7 11 11 9 15 15 10 16 16 9 10 10 8 17 17 8 18 18 12 19 19 13 20 20 12 14 14 21 22 23 22 23 23 124.1265 117.9241 117.9494 118.4097 123.1712 118.4192 121.0139 119.965 119.0212 121.364 119.0914 119.5446 118.9775 119.088 121.9344 118.8205 121.9497 119.2297 118.4575 122.0377 119.5048 127.6091 116.7701 115.6208 120.8853 122.1383 116.9764 121.7231 121.7956 116.4813 110.4853 110.1585 110.4943 109.352 106.9656 109.3205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 15 15 5 5 16 16 4 4 10 10 4 4 9 9 5 5 19 19 11 11 20 20 1 1 1 12 12 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 9 10 9 10 9 15 9 15 10 16 10 16 12 19 12 19 8 17 8 17 8 18 8 18 6 17 6 17 7 18 7 18 13 20 13 20 1 14 1 14 21 22 23 21 22 0.0913 -179.9097 -179.9003 0.0987 0.0327 -179.9611 -179.9329 0.0733 -0.0489 179.9702 179.9184 -0.0625 0.2283 -179.8255 -179.7373 0.2089 0.01 179.9997 -179.9961 -0.0064 0.0215 -179.9746 -179.9978 0.0062 179.9599 -0.0301 -0.0391 179.9709 -179.9755 0.0206 0.0235 -179.9803 179.921 -0.0184 -0.0257 -179.9652 0.1678 -179.799 -179.8898 0.1434 -121.1737 -0.2449 120.6503 58.793 179.7218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:14,12,11,6,7,9,10,13,5,8,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s5;s4;s6s8;s7s8;s5;s11;s1s12;s13;s6;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.186914 0.000000 9.165201 2.199436 0.000000 8.507001 1.254113 1.254223 0.000000 4.297633 4.936904 4.936767 4.209834 0.000000 5.160206 4.116723 4.718114 3.714205 1.395044 0.000000 5.117854 4.718173 4.116583 3.714230 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13248 0.85921 0.97572 0.84770 1.31701 1.10909 0.96518 0.41633 0.23208 0.33676 1.13267 0.85889 0.98552 0.92099 1.31895 0.95944 1.04259 0.41141 0.20810 0.36130 1.13267 0.85889 0.98556 0.92158 1.21342 1.06775 1.03944 0.35290 0.26802 0.35935 1.15952 0.83051 0.89801 0.57989 1.02800 0.96322 0.98260 0.17098 0.04908 0.30291 1.17434 0.81385 0.76555 0.38565 0.93222 0.93582 0.75767 -0.13565 -0.33786 0.19581 1.17433 0.81396 0.75248 0.55710 0.93498 0.93931 0.76239 0.09469 0.10318 0.22829 1.17434 0.81400 0.75314 0.55672 0.92790 0.94782 0.75887 0.07464 0.14325 0.22964 1.17428 0.81395 0.77131 0.30447 0.80572 0.96545 0.85323 -0.06015 -0.21400 0.20965 1.17435 0.81398 0.75472 0.55740 0.93379 0.95622 0.74029 0.09759 0.15070 0.20862 1.17435 0.81399 0.75494 0.56150 0.94895 0.94099 0.74029 0.11759 0.11647 0.20666 1.17441 0.81388 0.76407 0.53264 0.92477 0.96354 0.72142 0.01483 0.14994 0.19699 1.17439 0.81394 0.75798 0.53521 0.91342 0.93378 0.77208 0.04669 0.12053 0.24238 1.17459 0.81390 0.79444 0.31721 0.92854 0.87152 0.68289 0.07966 0.01110 0.15596 1.17416 0.81426 0.73004 0.69741 0.92363 0.90115 0.93532 0.19429 0.17114 0.23321 0.51887 0.23204 0.51662 0.22372 0.51048 0.19884 0.51018 0.19732 0.51362 0.20687 0.52095 0.24359 0.50669 0.23888 0.50769 0.23482 0.51379 0.26230 -3.6242 1.6612 -0.4528 4.0124 -113.6446 -75.7604 -81.2115 -15.2935 3.6331 0.4188 -23.4391 14.4451 8.9940 -15.2935 3.6331 0.4188 -90.1359 -12.4693 0.2621 5.1642 49.0007 -11.3697 8.9373 -1.4465 0.3421 -1.5024 -5932.6528 -512.5604 -100.2588 -296.2110 76.8527 14.0158 8.4322 -4.7803 -0.6803 -1024.1263 -821.1058 -115.3571 1.7159 -3.0413 15.5982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,12,11,6,7,9,10,13,5,8,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s5;s4;s6s8;s7s8;s5;s11;s1s12;s13;s6;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.348264 0.000000 9.248985 2.282775 0.000000 8.623781 1.292148 1.291739 0.000000 4.330672 5.037684 5.041484 4.303360 0.000000 5.303037 4.177065 4.804428 3.778107 1.428012 0.000000 5.105120 4.799648 4.180409 3.776180 1.426653 2.452166 0.000000 7.143275 2.379402 2.379375 1.482485 2.820879 2.425727 2.420681 0.000000 6.652409 2.774729 3.653828 2.496408 2.464175 1.402987 2.830143 1.414887 0.000000 6.498440 3.652036 2.775801 2.495168 2.469444 2.838152 1.405529 1.411781 2.471476 0.000000 2.866546 6.485434 6.467573 5.769888 1.467506 2.546761 2.486302 4.287482 3.825414 3.790028 0.000000 2.415841 7.255029 7.563027 6.723141 2.545933 3.086536 3.790399 5.261729 4.486918 5.005253 1.369431 0.000000 1.267459 8.738712 8.936292 8.161274 3.896140 4.578678 4.964138 6.686744 5.976288 6.282697 2.492865 1.495492 0.000000 2.440858 9.653582 10.116403 9.229945 5.112032 5.493167 6.318578 7.789450 6.884690 7.568263 3.836699 2.566106 1.522463 0.000000 5.202970 4.824716 5.768472 4.651903 2.190431 1.094371 3.448668 3.415895 2.157720 3.932501 2.791657 2.808792 4.266132 4.909041 0.000000 4.821965 5.771603 4.840084 4.658854 2.180801 3.444234 1.095684 3.416454 3.925809 2.166749 2.678598 4.047447 4.958377 6.421872 4.354928 0.000000 7.478411 2.424564 3.971277 2.688816 3.465718 2.187714 3.922699 2.169563 1.093035 3.449073 4.729876 5.189528 6.682239 7.419675 2.512482 5.018379 0.000000 7.232647 3.975370 2.431525 2.692849 3.469935 3.930656 2.190811 2.169635 3.451413 1.092894 4.676136 5.959425 7.153914 8.503171 5.024915 2.525708 4.333287 0.000000 2.475230 7.174286 6.831244 6.313670 2.195310 3.503593 2.656128 4.858243 4.659295 4.060448 1.100469 2.095157 2.629128 4.134594 3.874363 2.376695 5.642071 4.758082 0.000000 3.362016 6.974082 7.613747 6.632994 2.858428 2.856581 4.257245 5.242531 4.220090 5.281249 2.163179 1.097626 2.220477 2.699803 2.210840 4.742307 4.719984 6.317976 3.097399 0.000000 3.168067 9.560133 10.167375 9.223459 5.277597 5.482497 6.546456 7.822661 6.831884 7.721748 4.140181 2.840449 2.173215 1.106962 4.798326 6.751747 7.275022 8.692817 4.578347 2.706024 0.000000 2.569821 10.691178 11.050843 10.215284 6.013892 6.517483 7.126749 8.757292 7.917116 8.433135 4.648497 3.495797 2.163999 1.100223 5.985511 7.098298 8.490984 9.317067 4.736301 3.775003 1.800837 0.000000 3.165450 9.569453 10.178437 9.233478 5.284529 5.489147 6.554658 7.831900 6.839782 7.731067 4.145319 2.844929 2.173375 1.107023 4.802992 6.759610 7.282464 8.702699 4.582188 2.712054 1.779332 1.800535 0.000000 2.6037833 0.2344236 0.2153542 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4600 LenP2D= 15711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.86D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -665.571278078579 -665.578584353677 -0.007306275098 -663.369744001820 2.208840351857 -665.755236358790 -2.385492356970 -665.841184172747 -0.085947813957 -665.791970924214 0.049213248533 -665.928905596278 -0.136934672064 -665.942145635115 -0.013240038837 -665.942237935731 -0.000092300616 -665.943025575319 -0.000787639588 -665.943065067032 -0.000039491712 -665.943076175259 -0.000011108227 -665.943097195816 -0.000021020557 -665.943123570177 -0.000026374361 -665.943132731398 -0.000009161221 -665.943208755622 -0.000076024224 -665.943208806016 -0.000000050394 -665.943208725057 0.000000080960 -665.943208886237 -0.000000161181 -665.943208946200 -0.000000059963 -665.943208947272 -0.000000001072 -665.943208947439 -0.000000000167 -665.943208947433 0.000000000005 -665.943208947455 -0.000000000022 -665.943208947 24 6.638553668796e+02 -3.129380812244e+03 1.012506782035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42585950e+00 6.53571013e-01 -1.78125714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.017035811 -0.050426299 0.012217020 0.013822242 0.050437404 0.004471719 0.026453322 -0.044582228 -0.005953848 0.000771089 -0.000401146 0.000348632 -0.023999695 0.001501435 0.000493902 0.015819868 0.014536980 0.000235061 0.009868863 -0.009246390 0.000914190 -0.023731706 -0.004526082 0.000251955 -0.006571235 0.019290956 0.002113770 0.000519748 -0.020199039 -0.002713254 0.007877349 -0.007154102 0.000815007 -0.014289107 0.000782887 0.000079745 0.016952668 0.036423217 -0.009479030 0.000572976 0.006170718 0.008095643 -0.005786997 0.001507476 0.001002260 -0.003690779 -0.003929325 -0.000109942 0.007437151 0.001511346 -0.000019504 0.007529709 0.000466919 -0.000348565 -0.007905900 -0.006023026 -0.000189789 0.004375934 0.007220389 -0.002157777 -0.003967797 0.001241773 -0.007207300 -0.007165430 -0.001949847 -0.000477671 0.002143539 0.007345983 -0.002382221 0.050437404 0.014129100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.958952900760 -665.958966065901 -0.000013165141 -665.958965309427 0.000000756474 -665.958966153484 -0.000000844057 -665.958966165650 -0.000000012166 -665.958966169513 -0.000000003864 -665.958966169587 -0.000000000074 -665.958966169612 -0.000000000025 -665.958966169619 -0.000000000007 -665.958966170 9 6.628807031261e+02 -3.100240207529e+03 9.985955674733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807996 -18.807976 -18.765099 -14.218789 -10.003840 -9.989990 -9.963539 -9.952490 -9.951998 -9.950095 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1.17420 0.81428 0.72716 0.72014 0.91583 0.90282 0.91808 0.21100 0.19340 0.20494 0.51551 0.24537 0.51302 0.23489 0.50605 0.20536 0.50594 0.20344 0.50780 0.21534 0.51510 0.26155 0.50361 0.25866 0.50569 0.23409 0.50353 0.25854 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 O O O N C C C C C C C C C C H H H H H H H H H -0.223201 -0.206018 -0.204614 0.027544 0.513707 -0.353230 -0.368356 0.378485 -0.364820 -0.368815 -0.259070 -0.284192 0.187916 -0.781844 0.239116 0.252090 0.288587 0.290616 0.276858 0.223358 0.237729 0.260220 0.237933 0.00000 -1.40830012e+00 8.47692025e-01 -6.15380074e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5795 2.1546 -0.1564 4.1809 -113.2063 -75.9875 -82.2420 -16.1624 0.5651 -0.5659 -22.7277 14.4911 8.2366 -16.1624 0.5651 -0.5659 -104.8413 -6.5786 6.2911 4.7287 58.7980 -1.8872 9.1492 -0.1308 2.2150 1.2927 -6143.3156 -532.8482 -91.8246 -308.6266 -25.8467 13.3388 9.7866 -35.5572 13.0950 -1064.0866 -871.3328 -115.0223 3.7542 -11.7496 13.6003 0 -665.9589662 7.956E-9 1.649E-5 -16.8974724,10.7737527,6.1237197,-12.0163736,0.4201144,-0.420741 C01 [X(C10H9N1O3)] -1.4083001 0.847692 -0.061538 @ 0.000005868 -0.000005513 0.000004909 -0.000015233 -0.000023158 -0.000005012 -0.000019115 0.000012876 -0.000002270 0.000080812 0.000007241 0.000012356 0.000029370 -0.000001205 -0.000001565 -0.000017184 -0.000000555 0.000000553 -0.000026475 0.000005683 0.000003090 -0.000055115 -0.000007569 -0.000002152 0.000031084 -0.000013146 0.000001514 0.000024018 0.000016825 -0.000000876 -0.000046076 -0.000004689 -0.000000674 0.000003740 -0.000003704 0.000003395 -0.000011156 -0.000007734 -0.000004581 -0.000004805 0.000009190 -0.000014765 0.000010819 0.000003239 -0.000004590 0.000004919 -0.000004228 0.000001201 -0.000010339 0.000005208 -0.000002945 -0.000008179 -0.000008980 0.000002407 0.000006244 0.000000953 0.000002154 -0.000001713 0.000006442 -0.000000039 0.000008068 0.000005692 0.000000977 0.000005599 -0.000003424 0.000001443 0.000004848 0.000010558 0.000005470 182.11189999999993 AuxInfo=1/0/N:14,12,11,6,7,9,10,13,5,8,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s5;s4;s6s8;s7s8;s5;s11;s1s12;s13;s6;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000101924 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,11,6,7,9,10,13,5,8,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s5;s4;s6s8;s7s8;s5;s11;s1s12;s13;s6;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19331.inp" -scrdir="/scratch/" chk=000101924-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000088 0.000020 0.018816 0.005704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.673964e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.8049650196 158 372 158 50 50 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 23 23 23 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 0 182.11189999999993 AuxInfo=1/0/N:14,12,11,6,7,9,10,13,5,8,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s5;s4;s6s8;s7s8;s5;s11;s1s12;s13;s6;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.348264 0.000000 9.248986 2.282775 0.000000 8.623781 1.292149 1.291740 0.000000 4.330672 5.037684 5.041485 4.303359 0.000000 5.303037 4.177066 4.804429 3.778107 1.428012 0.000000 5.105121 4.799648 4.180409 3.776179 1.426653 2.452166 0.000000 7.143275 2.379402 2.379376 1.482484 2.820879 2.425727 2.420681 0.000000 6.652409 2.774729 3.653828 2.496407 2.464176 1.402987 2.830142 1.414887 0.000000 6.498440 3.652035 2.775801 2.495168 2.469444 2.838152 1.405528 1.411780 2.471475 0.000000 2.866546 6.485434 6.467573 5.769887 1.467506 2.546761 2.486302 4.287482 3.825415 3.790027 0.000000 2.415841 7.255028 7.563027 6.723140 2.545933 3.086535 3.790399 5.261728 4.486918 5.005252 1.369431 0.000000 1.267459 8.738712 8.936292 8.161274 3.896139 4.578677 4.964137 6.686743 5.976288 6.282696 2.492865 1.495493 0.000000 2.440857 9.653583 10.116404 9.229945 5.112032 5.493167 6.318578 7.789451 6.884691 7.568263 3.836700 2.566106 1.522464 0.000000 5.202971 4.824716 5.768472 4.651902 2.190431 1.094371 3.448668 3.415895 2.157720 3.932501 2.791658 2.808792 4.266133 4.909042 0.000000 4.821965 5.771603 4.840084 4.658854 2.180801 3.444235 1.095684 3.416454 3.925810 2.166749 2.678597 4.047447 4.958377 6.421872 4.354928 0.000000 7.478412 2.424564 3.971277 2.688816 3.465718 2.187715 3.922699 2.169563 1.093035 3.449072 4.729877 5.189528 6.682239 7.419676 2.512482 5.018379 0.000000 7.232647 3.975370 2.431525 2.692849 3.469934 3.930657 2.190811 2.169636 3.451413 1.092895 4.676136 5.959425 7.153913 8.503172 5.024915 2.525708 4.333287 0.000000 2.475230 7.174287 6.831245 6.313670 2.195310 3.503593 2.656128 4.858243 4.659296 4.060449 1.100470 2.095157 2.629128 4.134594 3.874364 2.376695 5.642072 4.758082 0.000000 3.362016 6.974083 7.613748 6.632994 2.858429 2.856581 4.257245 5.242531 4.220091 5.281249 2.163180 1.097626 2.220477 2.699803 2.210841 4.742308 4.719985 6.317977 3.097400 0.000000 3.168067 9.560133 10.167375 9.223458 5.277597 5.482496 6.546455 7.822660 6.831884 7.721747 4.140181 2.840449 2.173216 1.106962 4.798326 6.751747 7.275022 8.692817 4.578347 2.706023 0.000000 2.569821 10.691179 11.050843 10.215284 6.013892 6.517483 7.126749 8.757292 7.917117 8.433135 4.648498 3.495798 2.163999 1.100223 5.985512 7.098298 8.490984 9.317067 4.736301 3.775002 1.800837 0.000000 3.165449 9.569453 10.178437 9.233477 5.284529 5.489147 6.554657 7.831900 6.839782 7.731066 4.145319 2.844929 2.173375 1.107023 4.802992 6.759609 7.282464 8.702699 4.582188 2.712054 1.779332 1.800535 0.000000 C10H9NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,12,11,6,7,9,10,13,5,8,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s5;s4;s6s8;s7s8;s5;s11;s1s12;s13;s6;s7;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.6037836 0.2344236 0.2153542 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= 5253 NPrTT= 27349 LenC2= 4600 LenP2D= 15711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.86D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -665.574931715314 -665.580942960361 -0.006011245047 -663.368991673645 2.211951286716 -665.739534610959 -2.370542937314 -665.852880780121 -0.113346169162 -665.803334974356 0.049545805765 -665.936493957962 -0.133158983606 -665.952326352240 -0.015832394278 -665.955172434788 -0.002846082549 -665.958864608974 -0.003692174186 -665.958931637786 -0.000067028811 -665.958942329141 -0.000010691356 -665.958952565753 -0.000010236612 -665.958906143736 0.000046422017 -665.958955871971 -0.000049728235 -665.958959027770 -0.000003155799 -665.958959069484 -0.000000041715 -665.958959147022 -0.000000077537 -665.958959174472 -0.000000027450 -665.958959175585 -0.000000001113 -665.958959175825 -0.000000000239 -665.958959175845 -0.000000000020 -665.958959176 22 6.628807306756e+02 -3.100240209578e+03 9.985955547069e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912377. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 1.21D+03 3.17D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 5.84D+02 5.28D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 1.27D+00 1.34D-01. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 1.06D-03 5.03D-03. 56 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 1.45D-07 4.63D-05. 12 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 1.97D-11 9.82D-07. 2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 6.00D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.830 4.829 129.695 0.053 0.057 53.524 570.888 7.965 342.327 0.298 0.361 79.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT861.100S 2017-07-27T11:52:48.000+02:00 -18.80799 -18.80797 -18.76510 -14.21879 -10.00384 -9.98999 -9.96354 -9.95249 -9.95200 -9.95009 -9.94904 -9.94860 -9.93802 -9.91123 -1.11694 -0.96175 -0.95838 -0.83367 -0.77566 -0.73235 -0.72225 -0.69247 -0.65537 -0.59722 -0.58234 -0.54768 -0.50785 -0.49593 -0.47651 -0.47126 -0.46047 -0.43751 -0.43430 -0.42044 -0.41690 -0.40834 -0.39472 -0.37529 -0.36891 -0.36177 -0.34521 -0.33608 -0.33434 -0.30326 -0.27819 -0.26911 -0.26443 -0.24603 -0.24371 -0.21536 -0.15433 -0.11663 -0.07897 -0.04976 0.00354 0.04358 0.06879 0.07427 0.08268 0.09413 0.10179 0.11998 0.12924 0.13418 0.14132 0.14653 0.15981 0.16759 0.16780 0.17924 0.20383 0.22130 0.22846 0.23325 0.24040 0.24303 0.25141 0.26763 0.27136 0.28933 0.29191 0.29916 0.30625 0.31749 0.31770 0.32803 0.33064 0.33956 0.35872 0.36285 0.36733 0.37546 0.38387 0.39530 0.41427 0.41892 0.43563 0.43936 0.44844 0.46381 0.47895 0.51489 0.52646 0.53635 0.54072 0.55185 0.56674 0.58580 0.59798 0.62876 0.66643 0.66976 0.68827 0.69651 0.71682 0.72620 0.73928 0.79052 0.80712 0.83318 0.83745 0.87098 0.87924 0.88905 0.89837 0.92279 0.95308 1.01371 1.02760 1.03124 1.03451 1.08448 1.10512 1.16861 1.18878 1.23450 1.29152 1.29822 1.35527 1.40375 1.44104 1.53322 1.62704 1.73314 22.23645 22.42266 22.47740 22.53312 22.55395 22.59518 22.61951 22.68880 22.71411 22.74164 31.33410 41.44046 41.51868 41.54544 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 O O O N C C C C C C C C C C H H H H H H H H H -0.223203 -0.206020 -0.204618 0.027550 0.513706 -0.353193 -0.368378 0.378491 -0.364840 -0.368803 -0.259075 -0.284230 0.187932 -0.781845 0.239108 0.252096 0.288596 0.290608 0.276861 0.223375 0.237727 0.260222 0.237933 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.223203 -0.206020 -0.204618 0.027550 0.513706 -0.114085 -0.116282 0.378491 -0.076244 -0.078195 0.017786 -0.060855 0.187932 -0.045963 0.00000 -1.41965229e+00 -8.30812772e-01 1.42943211e-03 2.77830192e+02 4.82927821e+00 1.29695457e+02 5.34357208e-02 5.67295400e-02 5.35238012e+01 -8.8650 -3.7761 -2.9711 -0.0003 0.0009 0.0009 32.0957 52.1560 67.0207 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 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