Gaussian 09 GINC-KIMIK2068 CBGUSER 000225487 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.14539999999988 0 1 AuxInfo=1/0/N:11,12,14,15,18,19,10,13,17,16,7,9,4,5,8,6,1,2,3/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.2,17.1,18.1,19.1/rA:27O1O1O1NNNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s3;;;s8;s4;s10;s10;s6;s11s13;s12s13;s1s4s5;s5s7s8;s7;s9s18;s11;s12;s14;s15;s4;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9459.inp" -scrdir="/scratch/" chk=000225487.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 000225487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 18 18 19 16 6 6 10 16 24 16 17 25 13 17 18 9 17 19 11 12 14 20 15 21 14 15 22 23 19 26 27 1.2031 1.2216 1.2206 1.4237 1.4292 1.0237 1.4374 1.4042 1.0298 1.4707 1.3744 1.3571 1.2861 1.4129 1.3691 1.417 1.4086 1.3883 1.0887 1.3897 1.0984 1.4067 1.4064 1.0972 1.0977 1.4106 1.0996 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 16 16 17 2 2 3 17 9 8 4 4 11 10 10 14 10 10 15 6 6 14 11 11 13 12 12 13 1 1 4 5 5 7 7 7 19 9 9 18 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 16 24 24 17 25 25 3 13 13 18 17 19 11 12 12 14 20 20 15 21 21 14 15 15 13 22 22 13 23 23 4 5 5 7 8 8 19 26 26 18 27 27 124.4248 115.7832 119.792 124.6572 120.7908 114.552 124.6898 117.5699 117.7403 115.7334 119.4541 120.8078 116.608 122.8982 120.4938 119.596 120.9533 119.4507 119.5952 120.7903 119.6144 119.5178 119.7277 120.7545 119.7117 120.801 119.4873 119.8488 120.5858 119.5655 124.1985 124.8149 110.9866 122.2778 114.7177 123.0045 121.0992 116.3744 122.5264 119.9009 117.1203 122.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 16 16 24 24 10 10 24 24 17 17 25 25 16 16 25 25 2 2 3 3 18 18 17 17 17 9 9 8 8 4 4 12 12 4 4 11 11 10 10 20 20 10 10 21 21 6 6 15 15 6 6 14 14 7 7 26 26 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 13 13 13 13 17 17 18 18 9 17 17 19 19 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 11 12 11 12 1 5 1 5 1 4 1 4 7 8 7 8 14 15 14 15 5 8 19 26 19 5 7 18 27 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 23 9 27 9 27 179.9953 -0.0049 -0.0045 179.9953 -0.0046 -179.9999 179.9952 -0.0001 0.0028 179.9981 -179.995 0.0003 0.0025 -179.9936 -179.9996 0.0043 0.0085 -179.991 179.9989 -0.0007 -179.9966 -0.0008 -0.0004 -179.9983 -0.0017 179.998 0.0019 0.0005 -179.9999 -179.9985 0.0009 0.0017 -179.9989 179.9983 -0.0005 -0.0019 179.9993 0.0004 179.9993 -179.999 -0.0001 0.0 -179.9989 179.9988 -0.0001 179.9981 -0.0008 -0.0024 179.9987 -179.9983 0.0007 0.0022 -179.9989 0.0006 -179.999 179.9983 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44974 LenC2= 6836 LenP2D= 22567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.46D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00757 0.01197 0.01259 0.01306 0.01341 0.01378 0.01399 0.01629 0.01636 0.01739 0.01775 0.01807 0.01943 0.01990 0.02033 0.02044 0.02048 0.02083 0.02091 0.02112 0.02143 0.02148 0.02279 0.09696 0.14199 0.15693 0.16000 0.16000 0.16001 0.16008 0.16025 0.16310 0.18638 0.21595 0.22013 0.22438 0.23081 0.23190 0.24094 0.24585 0.24672 0.25000 0.25001 0.25028 0.25274 0.26787 0.31171 0.33650 0.33729 0.33934 0.33986 0.34478 0.34976 0.36171 0.37728 0.39301 0.40790 0.41521 0.41732 0.42839 0.43559 0.43769 0.44021 0.44195 0.44969 0.45716 0.46457 0.48053 0.50899 0.53291 0.56543 0.61021 0.79197 0.94907 1.01899 RFO step: Lambda=-1.68441576D-06. 1 2 3 0.00198615 0.00000268 0.00000000 0.00000083 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.36545 2.44579 2.44326 2.67457 2.67083 1.93315 2.68488 2.63401 1.93889 2.78711 2.57851 2.57327 2.57309 2.63917 2.60125 2.69472 2.69167 2.64856 2.07303 2.65521 2.06067 2.67111 2.66906 2.06498 2.06569 2.67215 2.06899 2.06360 2.22114 2.00198 2.06007 2.24954 2.09951 1.93413 2.16205 2.05956 2.06157 1.99234 2.06043 2.06108 2.04054 2.15367 2.08898 2.10673 2.09315 2.08331 2.08673 2.08692 2.10953 2.07913 2.08645 2.11760 2.07405 2.12424 2.08490 2.09228 2.11016 2.08075 2.17452 2.18137 1.92730 2.13618 1.93988 2.20713 2.12677 2.02874 2.12768 2.11862 2.01689 2.14767 3.14155 -0.00005 0.00001 -3.14159 -0.00033 -3.14116 3.14121 0.00038 0.00037 3.14119 -3.14113 -0.00030 0.00005 -3.14152 3.14156 -0.00001 0.00043 -3.14116 3.14116 -0.00042 -3.14156 0.00000 0.00000 -3.14158 -0.00001 3.14157 0.00000 0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00001 3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00001 3.14158 0.00000 -0.00002 3.14159 -3.14158 0.00000 0.00001 -3.14159 -0.00001 3.14159 3.14158 -0.00001 -0.00025 0.00005 0.00005 -0.00011 0.00001 -0.00002 0.00006 -0.00017 0.00000 0.00032 0.00033 -0.00003 0.00048 -0.00034 -0.00014 0.00011 0.00010 -0.00001 0.00006 0.00004 -0.00005 -0.00001 -0.00004 0.00003 0.00003 0.00023 -0.00002 -0.00003 0.00012 -0.00004 -0.00009 0.00017 -0.00016 -0.00002 0.00012 -0.00007 -0.00005 0.00002 0.00001 -0.00001 -0.00004 0.00010 -0.00006 0.00003 0.00001 -0.00004 -0.00001 0.00006 -0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00015 0.00013 -0.00028 -0.00001 0.00001 0.00000 -0.00001 0.00011 -0.00009 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 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 -0.00005 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00014 0.00006 -0.00006 0.00003 -0.00010 -0.00009 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00011 0.00004 0.00006 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00004 0.00003 -0.00007 0.00005 -0.00001 -0.00004 0.00003 0.00000 -0.00004 -0.00007 0.00008 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00003 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 -0.00004 -0.00004 0.00004 0.00004 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 -0.00025 0.00001 0.00000 -0.00036 0.00015 -0.00008 0.00011 -0.00040 -0.00005 0.00052 0.00076 -0.00033 0.00095 -0.00116 -0.00060 0.00027 0.00018 -0.00010 0.00018 -0.00001 -0.00011 0.00006 0.00004 0.00012 0.00011 0.00079 -0.00003 -0.00008 0.00020 -0.00005 -0.00015 0.00064 -0.00063 -0.00001 0.00028 -0.00020 -0.00008 -0.00013 0.00013 -0.00023 0.00000 0.00012 -0.00013 0.00009 0.00015 -0.00025 -0.00003 0.00029 -0.00026 0.00003 0.00000 -0.00003 -0.00001 -0.00018 0.00019 0.00010 -0.00016 0.00007 0.00028 0.00044 -0.00071 -0.00047 0.00028 0.00019 -0.00009 0.00069 -0.00060 0.00014 0.00045 -0.00059 0.00012 0.00015 -0.00014 -0.00011 0.00142 -0.00174 0.00168 -0.00147 -0.00135 0.00182 -0.00160 0.00157 -0.00002 -0.00007 0.00021 0.00016 -0.00039 -0.00040 0.00039 0.00039 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00027 -0.00004 -0.00006 -0.00035 0.00016 -0.00007 0.00010 -0.00034 -0.00005 0.00038 0.00083 -0.00040 0.00098 -0.00126 -0.00068 0.00025 0.00016 -0.00011 0.00016 -0.00003 -0.00009 0.00008 0.00008 0.00012 0.00011 0.00084 -0.00003 -0.00007 0.00009 -0.00001 -0.00008 0.00061 -0.00061 -0.00001 0.00027 -0.00019 -0.00008 -0.00013 0.00012 -0.00021 0.00003 0.00008 -0.00011 0.00007 0.00017 -0.00023 -0.00003 0.00027 -0.00024 0.00006 0.00003 -0.00010 0.00004 -0.00019 0.00014 0.00013 -0.00016 0.00003 0.00020 0.00051 -0.00071 -0.00050 0.00032 0.00017 -0.00010 0.00070 -0.00060 0.00013 0.00050 -0.00063 0.00012 0.00015 -0.00014 -0.00011 0.00141 -0.00173 0.00168 -0.00147 -0.00135 0.00181 -0.00159 0.00157 -0.00002 -0.00007 0.00020 0.00016 -0.00043 -0.00044 0.00043 0.00043 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 2.36518 2.44575 2.44320 2.67421 2.67099 1.93308 2.68498 2.63367 1.93884 2.78749 2.57934 2.57287 2.57407 2.63791 2.60056 2.69497 2.69183 2.64846 2.07319 2.65518 2.06057 2.67119 2.66914 2.06510 2.06580 2.67299 2.06896 2.06353 2.22123 2.00197 2.05999 2.25016 2.09890 1.93412 2.16233 2.05936 2.06149 1.99221 2.06055 2.06088 2.04057 2.15375 2.08887 2.10679 2.09332 2.08308 2.08670 2.08719 2.10929 2.07920 2.08648 2.11751 2.07409 2.12405 2.08504 2.09241 2.11000 2.08078 2.17472 2.18188 1.92658 2.13568 1.94020 2.20730 2.12668 2.02943 2.12707 2.11875 2.01739 2.14704 -3.14151 0.00010 -0.00013 3.14148 0.00109 3.14030 -3.14030 -0.00109 -0.00098 -3.14018 3.14046 0.00126 0.00003 -3.14159 -3.14142 0.00015 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00003 -0.00001 3.14158 0.00001 3.14158 -0.00004 0.00001 3.14159 -3.14157 0.00002 0.00001 -3.14159 3.14157 -0.00001 0.00000 -3.14158 -0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 -3.14159 0.00000 0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -0.00001 -3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000477 0.000092 0.006790 0.001987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.519342e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 18 18 19 16 6 6 10 16 24 16 17 25 13 17 18 9 17 19 11 12 14 20 15 21 14 15 22 23 19 26 27 1.2517 1.2943 1.2929 1.4153 1.4133 1.023 1.4208 1.3939 1.026 1.4749 1.3645 1.3617 1.3616 1.3966 1.3765 1.426 1.4244 1.4016 1.097 1.4051 1.0905 1.4135 1.4124 1.0927 1.0931 1.414 1.0949 1.092 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 10 10 16 16 16 17 2 2 3 17 9 8 4 4 11 10 10 14 10 10 15 6 6 14 11 11 13 12 12 13 1 1 4 5 5 7 7 7 19 9 9 18 4 4 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 16 24 24 17 25 25 3 13 13 18 17 19 11 12 12 14 20 20 15 21 21 14 15 15 13 22 22 13 23 23 4 5 5 7 8 8 19 26 26 18 27 27 127.2619 114.7048 118.0334 128.8894 120.2931 110.8176 123.8766 118.0038 118.1195 114.1526 118.0538 118.0915 116.9141 123.3963 119.6896 120.7066 119.9286 119.3647 119.5611 119.5718 120.8671 119.1256 119.5446 121.3298 118.8341 121.7101 119.4558 119.8788 120.9031 119.2181 124.5908 124.9833 110.4259 122.3939 111.1471 126.459 121.8551 116.2381 121.9068 121.388 115.5595 123.0525 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 16 16 24 24 10 10 24 24 17 17 25 25 16 16 25 25 2 2 3 3 18 18 17 17 17 9 9 8 8 4 4 12 12 4 4 11 11 10 10 20 20 10 10 21 21 6 6 15 15 6 6 14 14 7 7 26 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 13 13 13 13 17 17 18 18 9 17 17 19 19 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 11 12 11 12 1 5 1 5 1 4 1 4 7 8 7 8 14 15 14 15 5 8 19 26 19 5 7 18 27 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 23 9 27 9 -180.0025 -0.0029 0.0006 180.0001 -0.0186 180.025 -180.0218 0.0219 0.021 -180.0229 180.0265 -0.0174 0.003 -179.9956 -180.002 -0.0006 0.0248 180.025 -180.0245 -0.0243 -179.9984 0.0 0.0001 180.0007 -0.0004 179.9987 0.0002 0.0005 180.0002 -180.0005 -0.0005 -0.0001 -180.0001 180.0004 0.0002 0.0 -180.0003 0.0006 -180.0002 180.0006 -0.0002 -0.0003 180.0002 179.9999 0.0004 -180.0007 0.0001 -0.0009 179.9998 180.0005 0.0001 0.0007 180.0003 -0.0003 -180.0 179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14539999999988 AuxInfo=1/0/N:11,12,14,15,18,19,10,13,17,16,7,9,4,5,8,6,1,2,3/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.2,17.1,18.1,19.1/rA:27O1O1O1NNNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s3;;;s8;s4;s10;s10;s6;s11s13;s12s13;s1s4s5;s5s7s8;s7;s9s18;s11;s12;s14;s15;s4;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.495171 0.000000 6.834042 2.163143 0.000000 2.328700 6.323306 6.352245 0.000000 2.342699 8.666023 8.506443 2.362215 0.000000 6.553307 1.221572 1.220567 5.678131 7.953092 0.000000 2.781224 10.234984 9.607859 4.355817 2.433531 9.326421 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1.405079 1.412407 2.463532 0.000000 1.251744 7.536436 7.232819 1.413341 1.420776 6.694840 3.017212 3.685488 4.875182 2.534343 3.774743 3.055729 5.240561 4.981445 4.457082 0.000000 3.014122 10.037855 9.761203 3.685699 1.393858 9.230680 1.364491 1.396591 2.364984 5.011928 6.094049 5.575318 7.770828 7.402563 6.980323 2.539303 0.000000 4.238044 11.838692 11.228136 5.712913 3.601968 10.895696 1.361715 2.754165 2.433492 6.892685 8.126305 7.117390 9.490659 9.346550 8.483618 4.367049 2.288364 0.000000 5.292711 12.672814 12.258881 6.350266 4.053116 11.817210 2.426162 2.348182 1.376521 7.654274 8.760725 8.087139 10.373615 10.063900 9.483317 5.138172 2.666677 1.414043 0.000000 4.898991 4.827834 5.768582 2.632422 4.684528 4.650318 6.957273 6.642457 8.003677 2.190379 1.096998 3.458855 3.418413 2.162328 3.920906 4.043992 6.075738 8.246339 8.711930 0.000000 2.175029 5.784854 4.851623 2.751459 4.177974 4.668604 5.075084 6.388872 7.476336 2.179679 3.450568 1.090457 3.433300 3.937742 2.176122 2.761052 5.114197 6.383522 7.467730 4.357197 0.000000 6.422832 2.427710 3.973865 4.603923 6.894463 2.689888 8.952719 9.014649 10.365625 3.458183 2.183684 3.939767 2.170516 1.092741 3.444896 5.935567 8.276797 10.298512 10.943374 2.513999 5.030212 0.000000 4.700966 3.977943 2.438800 4.670916 6.565758 2.693433 7.596600 8.835798 9.972654 3.444348 3.916687 2.178716 2.167275 3.443734 1.093116 5.153606 7.607696 8.892053 9.993629 5.013667 2.525949 4.330700 0.000000 3.243901 6.677506 7.024651 1.022980 2.428078 6.157126 4.770358 4.404478 5.761174 2.063940 2.511761 3.374711 4.709933 3.911087 4.508894 2.098344 3.812652 6.018889 6.441603 2.270436 3.753613 4.616025 5.493749 0.000000 3.272327 8.761393 8.896729 2.470805 1.026016 8.147905 3.264163 2.288267 3.649499 3.880134 4.621791 4.881464 6.676676 6.011419 6.210821 2.131185 2.003013 4.288920 4.447063 4.354212 4.823685 6.742957 7.056339 2.126932 0.000000 4.658297 12.335721 11.536807 6.437968 4.494984 11.320273 2.090751 3.849007 3.430921 7.505347 8.811770 7.541919 9.964750 9.959036 8.855046 5.040971 3.277111 1.094860 2.198814 9.034315 6.696406 10.954545 9.140381 6.860666 5.273392 0.000000 6.326745 13.759814 13.311715 7.442254 5.142300 12.893194 3.425857 3.312769 2.093892 8.743819 9.852032 9.150483 11.454235 11.155771 10.541713 6.223676 3.758146 2.208254 1.092011 9.790977 8.498422 12.034383 11.021687 7.520680 5.498543 2.588349 0.000000 1.8277391 0.1133396 0.1067217 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 8515 NPrTT= 44974 LenC2= 6798 LenP2D= 22456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.73D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 190 190 190 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -938.334637422987 -938.453228428690 -0.118591005703 -938.599277316599 -0.146048887909 -937.434842951072 1.164434365528 -938.628361043710 -1.193518092639 -938.748505852154 -0.120144808444 -938.749992686688 -0.001486834533 -938.752830890086 -0.002838203398 -938.752970600376 -0.000139710291 -938.752999230992 -0.000028630616 -938.753001274728 -0.000002043736 -938.752924363118 0.000076911610 -938.752924136138 0.000000226980 -938.752924462212 -0.000000326074 -938.752924511592 -0.000000049380 -938.752924598844 -0.000000087251 -938.752924602808 -0.000000003965 -938.752924602973 -0.000000000164 -938.752924603014 -0.000000000041 -938.752924603007 0.000000000007 -938.752924603 20 9.355297286739e+02 -4.724603828529e+03 1.584440464549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01322646e+00 9.17075625e-01 1.72128486e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003190822 -0.067298198 -0.000000375 0.062994319 0.074267524 -0.000008931 0.021439149 -0.095102139 -0.000005693 -0.004047349 -0.006879339 0.000003965 -0.006912247 -0.005494225 0.000004127 -0.067845518 0.017392261 0.000021401 0.014384066 0.008835995 0.000002992 0.071551576 0.027403960 0.000005728 -0.061264456 -0.009590104 -0.000002895 -0.016700556 0.012113225 0.000000577 -0.003374827 -0.001687476 0.000000869 -0.010456317 -0.014102004 0.000002345 -0.011734146 0.001387194 -0.000003859 0.015234154 0.006838342 -0.000003771 0.012720387 -0.008268730 -0.000003225 -0.001784236 0.074209319 -0.000005392 -0.007926950 -0.008794321 -0.000009541 -0.006184093 -0.000390490 0.000003483 -0.000519331 -0.014209612 0.000000223 -0.002596538 0.004548869 -0.000000052 0.003731733 0.006017238 -0.000000823 -0.000991740 -0.002465343 0.000000324 -0.000118555 0.003006410 -0.000000057 -0.000612589 -0.001662773 0.000000328 -0.003360821 -0.004928239 0.000000269 0.000388854 0.002719814 -0.000001599 0.000795209 0.002132842 -0.000000416 0.095102139 0.023832778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.776993277352 -938.777048396695 -0.000055119344 -938.777039353640 0.000009043056 -938.777050641836 -0.000011288196 -938.776968346019 0.000082295817 -938.776966054570 0.000002291449 -938.776968614148 -0.000002559578 -938.776968549398 0.000000064749 -938.776968644145 -0.000000094746 -938.776968648090 -0.000000003946 -938.776968648326 -0.000000000235 -938.776968648360 -0.000000000035 -938.776968648347 0.000000000013 -938.776968648 13 9.347412146849e+02 -4.697742566363e+03 1.571508568034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796738 -18.796507 -18.775183 -14.208310 -14.085964 -14.085330 -14.080036 -14.071776 -14.053447 -10.078259 -10.049354 -9.999110 -9.993489 -9.976834 -9.976102 -9.948127 -9.947695 -9.943740 -9.935148 -1.105428 -1.013042 -0.994458 -0.949818 -0.920257 -0.906951 -0.884821 -0.820869 -0.786888 -0.745854 -0.717448 -0.683663 -0.668821 -0.639628 -0.610203 -0.588083 -0.563865 -0.548536 -0.539522 -0.511876 -0.506530 -0.486345 -0.473061 -0.466071 -0.455511 -0.453282 -0.429538 -0.424374 -0.424143 -0.422258 -0.413862 -0.396220 -0.385416 -0.374917 -0.345022 -0.341461 -0.331254 -0.310078 -0.308779 -0.288911 -0.268900 -0.261359 -0.259575 -0.255318 -0.248923 -0.235430 -0.233511 -0.211573 -0.136794 -0.133377 -0.101858 -0.072564 -0.055670 -0.018728 -0.006504 0.029083 0.051127 0.062837 0.070606 0.076110 0.084582 0.096775 0.102812 0.113568 0.125063 0.133291 0.141389 0.146426 0.153481 0.157724 0.180057 0.185694 0.197985 0.205683 0.209827 0.215850 0.235747 0.237835 0.244166 0.249671 0.258479 0.262292 0.265842 0.285192 0.292948 0.301542 0.302361 0.306642 0.318984 0.320909 0.325418 0.329446 0.333665 0.340374 0.345756 0.359682 0.368153 0.368201 0.378729 0.387143 0.397370 0.398237 0.403461 0.407962 0.426114 0.444442 0.456945 0.458018 0.470009 0.482677 0.489892 0.502852 0.510141 0.522074 0.525529 0.535441 0.557793 0.562342 0.577127 0.586905 0.595139 0.597110 0.604783 0.620044 0.629670 0.646068 0.658256 0.676201 0.676949 0.691722 0.711237 0.730771 0.735990 0.763620 0.770156 0.778790 0.783772 0.803125 0.817815 0.832344 0.864089 0.877734 0.890943 0.896269 0.929549 0.941880 0.955513 0.982073 1.021951 1.056296 1.068745 1.094466 1.131967 1.143063 1.179510 1.206376 1.226970 1.277685 1.316677 1.356028 1.366686 1.390754 1.423088 1.448738 1.489975 1.544165 1.684485 1.749150 22.236370 22.325450 22.373170 22.383322 22.517422 22.539621 22.559244 22.588569 22.681124 22.738678 31.344265 31.365073 31.426230 31.463818 31.477599 31.495552 41.451231 41.513726 41.558985 29.116858 29.116973 29.116759 22.046847 22.044217 22.044760 22.047539 22.046193 22.045350 15.959841 15.956640 15.957160 15.955262 15.954499 15.954415 15.954362 15.954575 15.954167 15.954155 2.491602 2.222225 2.046800 2.816027 2.230987 2.039027 2.029359 1.630470 1.983989 1.900947 1.630130 1.862336 1.839395 2.007677 1.574680 1.849157 1.696714 1.628350 1.554482 1.555874 1.736500 2.322401 1.340588 1.691188 1.252638 1.947256 1.376008 1.309151 1.572088 2.043587 1.311580 2.029854 1.950366 1.215043 1.510968 1.426768 1.444031 1.820881 1.607162 1.979748 1.755190 1.895909 1.823492 2.392245 2.464232 2.584702 1.663486 2.132743 2.425379 1.967436 1.888443 1.408489 2.013576 2.209510 1.313703 2.283046 2.103636 1.674463 2.780265 1.887951 2.120105 2.132472 1.543940 1.393653 1.839222 1.609877 1.806130 1.889212 2.325102 1.987159 1.980233 1.657003 1.892358 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80.066709 80.053027 105.851972 105.846411 105.838507 9.347412146849D+02 PT1697.400S Sat Dec 9 22:45:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N N N N N C C C C C C C C C C H H H H H H H H -0.163725 -0.193813 -0.188459 -0.519578 -0.445177 0.034153 0.016739 -0.106425 -0.005455 0.505991 -0.429366 -0.286664 0.356116 -0.349128 -0.380893 0.298430 0.088407 -0.217827 -0.279828 0.237053 0.313406 0.284364 0.285368 0.302763 0.331209 0.253703 0.258636 0.00000 -14.08533 -14.08004 -14.07178 -14.05345 -10.07826 -10.04935 -9.99911 -9.99349 -9.97683 -9.97610 -9.94813 -9.94770 -9.94374 -9.93515 -1.10543 -1.01304 -0.99446 -0.94982 -0.92026 -0.90695 -0.88482 -0.82087 -0.78689 -0.74585 -0.71745 -0.68366 -0.66882 -0.63963 -0.61020 -0.58808 -0.56386 -0.54854 -0.53952 -0.51188 -0.50653 -0.48635 -0.47306 -0.46607 -0.45551 -0.45328 -0.42954 -0.42437 -0.42414 -0.42226 -0.41386 -0.39622 -0.38542 -0.37492 -0.34502 -0.34146 -0.33125 -0.31008 -0.30878 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85914 0.97895 0.85397 1.31398 1.02525 1.04002 0.41844 0.20275 0.37904 1.13276 0.85883 0.99052 0.92998 1.18660 1.05514 1.04470 0.35637 0.28628 0.37584 1.13276 0.85883 0.99105 0.92995 1.33005 0.91309 1.04278 0.43193 0.20761 0.37362 1.15911 0.83116 0.82013 0.75345 0.96534 0.97734 1.18374 0.15191 0.16508 0.49011 1.15911 0.83118 0.82454 0.72971 0.96040 0.99452 1.17894 0.12058 0.16294 0.47501 1.15966 0.83047 0.89411 0.64668 1.00323 0.94356 0.96269 0.17251 0.05145 0.31480 1.15983 0.83020 0.90097 0.74797 1.05331 1.02667 0.82734 0.07966 0.07998 0.26888 1.16004 0.82995 0.91165 0.80029 0.86399 1.11600 0.85150 0.01693 0.30643 0.28767 1.16014 0.82991 0.92604 0.80011 0.95381 1.07163 0.77617 0.06016 0.17649 0.26535 1.17443 0.81407 0.77092 0.31143 0.81514 0.95704 0.78672 -0.09287 -0.23410 0.19179 1.17433 0.81411 0.74606 0.56483 0.91591 0.91898 0.79744 0.10494 0.12241 0.26131 1.17434 0.81408 0.75122 0.56695 0.94013 0.92318 0.76629 0.03784 0.09377 0.23084 1.17437 0.81403 0.76649 0.35734 0.77975 0.94760 0.85566 -0.07473 -0.24145 0.22770 1.17439 0.81406 0.75649 0.55367 0.94069 0.93367 0.73904 0.11315 0.11038 0.20962 1.17439 0.81401 0.75550 0.57849 0.92306 0.95642 0.73122 0.08393 0.13154 0.21458 1.17446 0.81440 0.79188 0.11970 0.83935 0.86469 0.79196 0.13418 0.03515 0.14662 1.17440 0.81433 0.79263 0.22644 0.85838 0.88540 0.79656 -0.02356 0.16090 0.19478 1.17446 0.81417 0.78242 0.45408 0.87065 0.98253 0.71837 0.04671 0.16782 0.20140 1.17440 0.81425 0.77594 0.45343 0.97013 0.85460 0.77206 0.16202 0.05674 0.22786 0.51396 0.25585 0.50351 0.18184 0.50627 0.20483 0.50601 0.20568 0.49743 0.19820 0.48655 0.17892 0.51111 0.23090 0.50952 0.22889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N N N N N C C C C C C C C C C H H H H H H H H -0.204071 -0.217028 -0.211678 -0.497355 -0.436932 0.020841 0.025201 -0.144453 -0.019802 0.505432 -0.420311 -0.298637 0.393255 -0.345157 -0.363155 0.287614 0.119733 -0.212619 -0.261427 0.230196 0.314648 0.288898 0.288309 0.304374 0.334537 0.257990 0.261597 0.00000 -2.48729513e+00 8.71950662e-01 9.40580489e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3221 2.2163 0.0002 6.6993 -145.0321 -104.9346 -109.6243 20.2199 -0.0004 0.0034 -25.1684 14.9291 10.2393 20.2199 -0.0004 0.0034 -436.0996 8.7344 0.0114 10.9488 -102.6777 0.0188 2.6840 -2.1882 0.0044 -0.0158 -12722.6094 -732.5229 -106.9693 925.1883 0.3362 64.5922 0.0335 0.2200 0.0353 -2071.1769 -1837.8588 -160.1690 0.0827 0.0667 -25.5266 0 -938.7769686 4.927E-9 1.758E-4 -18.712086,11.0993956,7.6126903,15.0330147,-0.0003218,0.0025555 C01 [X(C10H8N6O3)] -2.4872951 0.8719507 0.0000941 @ -0.000029268 0.000250803 0.000040237 -0.000032609 0.000083975 -0.000039081 -0.000051710 -0.000070806 -0.000039023 0.000083744 0.000067108 0.000021267 -0.000242614 -0.000077197 0.000022910 0.000401375 -0.000092198 0.000111229 -0.000110935 -0.000278386 0.000002669 0.000688166 -0.000144925 0.000001009 -0.000478711 -0.000238436 -0.000000946 -0.000251956 0.000044768 0.000004621 0.000090105 -0.000031432 0.000002178 -0.000044360 -0.000071851 0.000002871 -0.000416081 0.000053371 -0.000026333 0.000042290 -0.000013018 -0.000006917 0.000096380 0.000030276 -0.000006224 0.000107514 -0.000377035 -0.000100093 -0.000019172 0.000715081 0.000000536 0.000291622 -0.000242143 0.000000336 -0.000185701 0.000361997 0.000000033 0.000003893 0.000067918 0.000000907 0.000070323 0.000002236 0.000000033 -0.000000767 0.000043224 0.000000322 -0.000009674 -0.000041283 0.000000326 -0.000020032 -0.000027613 0.000003709 0.000072934 0.000001335 0.000003659 -0.000092917 0.000041621 -0.000000498 0.000038160 -0.000057387 0.000000264 252.14539999999988 AuxInfo=1/0/N:11,12,14,15,18,19,10,13,17,16,7,9,4,5,8,6,1,2,3/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.2,17.1,18.1,19.1/rA:27O1O1O1NNNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s3;;;s8;s4;s10;s10;s6;s11s13;s12s13;s1s4s5;s5s7s8;s7;s9s18;s11;s12;s14;s15;s4;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000225487 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H8N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14539999999988 0 1 AuxInfo=1/0/N:11,12,14,15,18,19,10,13,17,16,7,9,4,5,8,6,1,2,3/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.2,17.1,18.1,19.1/rA:27O1O1O1NNNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s3;;;s8;s4;s10;s10;s6;s11s13;s12s13;s1s4s5;s5s7s8;s7;s9s18;s11;s12;s14;s15;s4;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10015.inp" -scrdir="/scratch/" chk=000225487-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 000225487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000709 0.000176 0.003738 0.001320 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.492101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.7158302278 206 488 206 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14539999999988 AuxInfo=1/0/N:11,12,14,15,18,19,10,13,17,16,7,9,4,5,8,6,1,2,3/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.2,17.1,18.1,19.1/rA:27O1O1O1NNNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s3;;;s8;s4;s10;s10;s6;s11s13;s12s13;s1s4s5;s5s7s8;s7;s9s18;s11;s12;s14;s15;s4;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.677554 0.000000 6.994983 2.283029 0.000000 2.360745 6.394883 6.426131 0.000000 2.371659 8.716451 8.587864 2.327602 0.000000 6.677178 1.294256 1.292916 5.699620 7.969247 0.000000 2.908813 10.477558 9.903235 4.385346 2.417131 9.542645 0.000000 4.359115 10.959981 10.889462 4.572086 2.301710 10.256732 2.465186 0.000000 5.351659 12.274185 12.107990 5.879305 3.564943 11.530937 2.849715 1.361620 0.000000 2.982432 5.026128 5.026254 1.415320 3.700327 4.286318 5.535300 5.974440 7.264919 0.000000 4.386605 4.172954 4.798693 2.421502 4.714581 3.769882 6.787330 6.868823 8.210889 1.425984 0.000000 2.892946 4.813456 4.186871 2.500243 4.440499 3.784256 5.769796 6.734005 7.927125 1.424371 2.464610 0.000000 5.306687 2.375476 2.375787 4.224965 6.497831 1.474873 8.131948 8.782830 10.061167 2.811446 2.423467 2.438527 0.000000 5.379452 2.772077 3.650506 3.718575 6.043231 2.490500 7.990992 8.240782 9.573226 2.457425 1.401559 2.847356 1.413492 0.000000 4.245902 3.653336 2.782106 3.764116 5.829383 2.494899 7.145773 8.127898 9.330774 2.444958 2.823909 1.405080 1.412407 2.463532 0.000000 1.251743 7.536435 7.232819 1.413341 1.420777 6.694840 3.017211 3.685488 4.875182 2.534343 3.774743 3.055728 5.240561 4.981445 4.457082 0.000000 3.014122 10.037854 9.761202 3.685699 1.393858 9.230680 1.364491 1.396591 2.364984 5.011928 6.094049 5.575317 7.770828 7.402563 6.980323 2.539303 0.000000 4.238044 11.838692 11.228135 5.712913 3.601968 10.895696 1.361716 2.754165 2.433492 6.892685 8.126304 7.117390 9.490660 9.346550 8.483618 4.367049 2.288365 0.000000 5.292711 12.672814 12.258881 6.350266 4.053116 11.817210 2.426163 2.348182 1.376521 7.654274 8.760725 8.087139 10.373616 10.063900 9.483317 5.138172 2.666677 1.414043 0.000000 4.898991 4.827833 5.768582 2.632422 4.684528 4.650318 6.957273 6.642457 8.003677 2.190380 1.096998 3.458855 3.418413 2.162327 3.920906 4.043992 6.075738 8.246339 8.711930 0.000000 2.175030 5.784854 4.851623 2.751459 4.177975 4.668604 5.075084 6.388872 7.476337 2.179679 3.450568 1.090458 3.433301 3.937743 2.176123 2.761052 5.114197 6.383522 7.467730 4.357198 0.000000 6.422833 2.427710 3.973866 4.603924 6.894463 2.689889 8.952719 9.014650 10.365625 3.458183 2.183684 3.939768 2.170517 1.092741 3.444896 5.935567 8.276797 10.298512 10.943374 2.513999 5.030213 0.000000 4.700966 3.977942 2.438799 4.670916 6.565758 2.693432 7.596600 8.835798 9.972654 3.444348 3.916687 2.178717 2.167275 3.443734 1.093116 5.153606 7.607696 8.892053 9.993629 5.013667 2.525949 4.330700 0.000000 3.243901 6.677505 7.024650 1.022979 2.428079 6.157126 4.770358 4.404479 5.761174 2.063939 2.511760 3.374710 4.709933 3.911086 4.508894 2.098344 3.812653 6.018889 6.441604 2.270436 3.753613 4.616025 5.493749 0.000000 3.272326 8.761392 8.896728 2.470804 1.026015 8.147905 3.264163 2.288267 3.649499 3.880134 4.621791 4.881463 6.676676 6.011418 6.210820 2.131184 2.003013 4.288920 4.447063 4.354212 4.823685 6.742957 7.056338 2.126932 0.000000 4.658297 12.335720 11.536806 6.437968 4.494984 11.320273 2.090751 3.849007 3.430922 7.505347 8.811769 7.541919 9.964751 9.959036 8.855046 5.040972 3.277111 1.094860 2.198815 9.034315 6.696406 10.954546 9.140381 6.860666 5.273392 0.000000 6.326745 13.759813 13.311715 7.442253 5.142300 12.893194 3.425857 3.312768 2.093891 8.743818 9.852031 9.150482 11.454235 11.155770 10.541712 6.223676 3.758146 2.208254 1.092010 9.790976 8.498422 12.034382 11.021687 7.520680 5.498542 2.588349 0.000000 C10H8N6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14539999999988 AuxInfo=1/0/N:11,12,14,15,18,19,10,13,17,16,7,9,4,5,8,6,1,2,3/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.2,17.1,18.1,19.1/rA:27O1O1O1NNNN2N2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2s3;;;s8;s4;s10;s10;s6;s11s13;s12s13;s1s4s5;s5s7s8;s7;s9s18;s11;s12;s14;s15;s4;s5;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8277390 0.1133396 0.1067217 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= 8515 NPrTT= 44974 LenC2= 6798 LenP2D= 22456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.73D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -938.341003070911 -938.343803155589 -0.002800084677 -936.616691773320 1.727111382269 -938.365414857227 -1.748723083906 -938.661161176078 -0.295746318851 -938.577605101463 0.083556074615 -938.701278538920 -0.123673437457 -938.713538377740 -0.012259838820 -938.753595876215 -0.040057498475 -938.775452508347 -0.021856632132 -938.776929434250 -0.001476925903 -938.777045659601 -0.000116225351 -938.777064759570 -0.000019099969 -938.776971338283 0.000093421287 -938.776964773575 0.000006564709 -938.776971939649 -0.000007166074 -938.776972013937 -0.000000074288 -938.776972209672 -0.000000195736 -938.776972229376 -0.000000019704 -938.776972231311 -0.000000001934 -938.776972231428 -0.000000000117 -938.776972231484 -0.000000000055 -938.776972231485 -0.000000000001 -938.776972231 23 9.347411923939e+02 -4.697742526192e+03 1.571508531338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746262. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.11D-14 1.19D-09 XBig12= 1.03D+03 2.53D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.11D-14 1.19D-09 XBig12= 5.79D+02 4.40D+00. 81 vectors produced by pass 2 Test12= 1.11D-14 1.19D-09 XBig12= 1.61D+00 1.53D-01. 81 vectors produced by pass 3 Test12= 1.11D-14 1.19D-09 XBig12= 3.32D-03 6.63D-03. 78 vectors produced by pass 4 Test12= 1.11D-14 1.19D-09 XBig12= 1.20D-06 1.49D-04. 28 vectors produced by pass 5 Test12= 1.11D-14 1.19D-09 XBig12= 1.28D-10 1.08D-06. 2 vectors produced by pass 6 Test12= 1.11D-14 1.19D-09 XBig12= 1.42D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 432 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.175 -3.739 161.397 0.010 -0.010 62.311 612.643 -3.818 446.375 0.022 -0.037 94.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1379.800S Sat Dec 9 22:51:13 2017 -18.79674 -18.79651 -18.77518 -14.20831 -14.08596 -14.08533 -14.08004 -14.07178 -14.05345 -10.07826 -10.04935 -9.99911 -9.99349 -9.97684 -9.97610 -9.94813 -9.94770 -9.94374 -9.93515 -1.10543 -1.01304 -0.99446 -0.94982 -0.92026 -0.90695 -0.88482 -0.82087 -0.78689 -0.74585 -0.71745 -0.68366 -0.66882 -0.63963 -0.61020 -0.58808 -0.56387 -0.54854 -0.53952 -0.51188 -0.50653 -0.48635 -0.47306 -0.46607 -0.45551 -0.45328 -0.42954 -0.42437 -0.42414 -0.42226 -0.41386 -0.39622 -0.38542 -0.37492 -0.34502 -0.34146 -0.33125 -0.31008 -0.30878 -0.28891 -0.26890 -0.26136 -0.25958 -0.25532 -0.24892 -0.23543 -0.23351 -0.21157 -0.13679 -0.13338 -0.10186 -0.07257 -0.05567 -0.01873 -0.00650 0.02908 0.05113 0.06284 0.07061 0.07611 0.08458 0.09677 0.10281 0.11357 0.12506 0.13329 0.14139 0.14642 0.15348 0.15772 0.18006 0.18570 0.19798 0.20568 0.20983 0.21585 0.23574 0.23783 0.24417 0.24967 0.25847 0.26229 0.26584 0.28519 0.29295 0.30154 0.30236 0.30664 0.31898 0.32091 0.32542 0.32944 0.33366 0.34037 0.34576 0.35968 0.36815 0.36818 0.37873 0.38714 0.39737 0.39824 0.40346 0.40796 0.42611 0.44444 0.45695 0.45802 0.47001 0.48268 0.48989 0.50285 0.51014 0.52207 0.52553 0.53544 0.55779 0.56234 0.57713 0.58690 0.59514 0.59711 0.60478 0.62004 0.62967 0.64607 0.65826 0.67620 0.67695 0.69172 0.71124 0.73077 0.73599 0.76362 0.77016 0.77879 0.78377 0.80312 0.81781 0.83235 0.86409 0.87773 0.89094 0.89627 0.92955 0.94188 0.95551 0.98207 1.02195 1.05630 1.06874 1.09446 1.13197 1.14306 1.17951 1.20638 1.22697 1.27768 1.31667 1.35603 1.36669 1.39075 1.42309 1.44874 1.48998 1.54417 1.68448 1.74915 22.23637 22.32545 22.37317 22.38332 22.51742 22.53962 22.55924 22.58857 22.68112 22.73868 31.34426 31.36507 31.42623 31.46382 31.47760 31.49555 41.45123 41.51372 41.55898 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N N N N N C C C C C C C C C C H H H H H H H H -0.204060 -0.217026 -0.211676 -0.497339 -0.436928 0.020841 0.025202 -0.144456 -0.019801 0.505403 -0.420309 -0.298631 0.393260 -0.345160 -0.363155 0.287587 0.119745 -0.212626 -0.261429 0.230198 0.314650 0.288902 0.288310 0.304372 0.334537 0.257991 0.261598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N N N C C C C C C C C C C -0.204060 -0.217026 -0.211676 -0.192966 -0.102391 0.020841 0.025202 -0.144456 -0.019801 0.505403 -0.190112 0.016020 0.393260 -0.056258 -0.074844 0.287587 0.119745 0.045365 0.000169 0.00000 -2.48140913e+00 -8.88564911e-01 -9.32398933e-05 3.53175280e+02 -3.73897095e+00 1.61396857e+02 1.00930039e-02 -1.01586061e-02 6.23111342e+01 -26.4916 -0.9149 -0.0004 0.0005 0.0007 3.5949 13.1889 26.1498 54.0334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.2311 26.1072 54.0152 57.8736 70.7213 78.4759 132.6648 152.0664 172.9405 190.9556 238.6075 301.0389 336.6439 359.7809 363.8373 402.7409 416.0751 473.7358 505.0160 509.2685 568.6454 580.8322 618.9434 623.5472 666.5629 679.2816 690.6397 718.0679 736.9452 759.0138 775.5225 790.3203 816.4899 833.1881 847.9009 878.8054 889.8617 951.2717 960.0054 978.2811 982.0444 998.9323 1009.9245 1040.4994 1066.2754 1097.8670 1109.6905 1122.3487 1156.1402 1184.0494 1226.8455 1259.9242 1271.7589 1301.5411 1331.5993 1354.5699 1389.2521 1420.2787 1428.8196 1474.9400 1483.7755 1492.8754 1504.5409 1527.0351 1600.5421 1614.8879 1675.3121 3127.2312 3149.2603 3179.8059 3185.9719 3190.9796 3204.5675 3491.4167 3519.8377 6.0023 9.1193 11.2105 7.9103 6.5657 5.9971 5.7108 8.7223 4.9924 10.3705 8.0859 4.6692 10.0777 6.9028 5.1767 9.3654 3.0003 2.0671 3.4032 7.3772 1.7664 8.7289 9.4424 7.1728 4.5054 8.7523 2.0773 2.4687 4.6872 8.4901 8.1307 5.5105 7.2861 1.3802 1.2657 1.5008 6.6508 9.5019 1.4873 1.3428 7.1791 3.1182 1.3186 3.3677 6.0697 2.9952 2.4728 1.3342 2.9170 1.4550 4.2588 2.5657 2.0399 1.4168 1.6880 6.7254 5.7804 2.3773 4.7574 3.9942 4.4340 2.8639 2.1743 2.2654 5.8150 5.9738 5.2628 1.0907 1.0916 1.0908 1.0946 1.0972 1.0958 1.0757 1.0762 0.0024 0.0037 0.0193 0.0156 0.0193 0.0218 0.0592 0.1188 0.0880 0.2228 0.2712 0.2493 0.6729 0.5264 0.4038 0.8950 0.3060 0.2733 0.5114 1.1273 0.3365 1.7350 2.1313 1.6431 1.1794 2.3794 0.5838 0.7500 1.4998 2.8818 2.8812 2.0279 2.8618 0.5645 0.5361 0.6829 3.1029 5.0661 0.8076 0.7572 4.0792 1.8333 0.7924 2.1481 4.0659 2.1270 1.7941 0.9902 2.2973 1.2018 3.7768 2.3996 1.9439 1.4140 1.7635 7.2706 6.5731 2.8254 5.7224 5.1196 5.7516 3.7606 2.8998 3.1124 8.7768 9.1787 8.7028 6.2847 6.3788 6.4980 6.5460 6.5826 6.6300 7.7258 7.8554 4.7120 0.1632 4.5526 0.7742 1.6850 1.0654 1.8745 8.3688 11.0410 0.0921 7.2911 2.3650 0.4999 2.5600 6.5858 8.0939 0.0569 17.9640 9.5674 1.4981 3.7374 0.2856 1.2774 1.6851 17.1836 4.4130 45.9593 111.1204 11.4428 34.0956 8.2034 13.4934 0.7487 32.5158 40.3317 74.5531 9.9036 42.9276 0.3381 0.8647 27.7724 1.0477 0.2396 45.1488 216.2083 29.2590 0.7539 26.8794 726.7495 82.0342 492.0537 24.2013 81.5076 66.4310 8.9283 121.2878 373.6912 55.6240 25.5808 919.9157 161.3388 168.4224 723.6142 18.6862 53.9123 150.7259 130.5113 13.5255 13.6426 2.2930 3.1933 9.6833 5.8897 25.0945 24.2853 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.29 0.00 0.00 0.23 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 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