Gaussian 09 GINC-KIMIK2019 CBGUSER 000292964 EM64L-G09RevD.01 24-Apr-2018 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 185.11090319999994 0 1 AuxInfo=1/0/N:12,11,14,9,7,5,13,10,6,8,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s4s5;;s2s6;s5s7;s1s7s8;s5;s7;s2s3;s13;s9;s11;s11;s11;s12;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25124.inp" -scrdir="/scratch/" chk=000292964.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292964 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 9 11 11 11 12 12 12 13 14 14 14 10 8 13 13 6 22 23 6 9 11 8 9 10 12 10 15 16 17 18 19 20 21 14 24 25 26 1.3311 1.3995 1.3888 1.2065 1.4166 1.0136 1.0174 1.4275 1.395 1.495 1.4101 1.4073 1.3972 1.4903 1.4046 1.0913 1.099 1.0986 1.1013 1.0976 1.1007 1.1009 1.4864 1.1042 1.1011 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 6 6 22 6 6 9 4 4 5 9 9 10 2 2 6 5 5 7 1 1 7 5 5 5 16 16 17 7 7 7 19 19 20 2 2 3 13 13 13 24 24 25 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 22 23 23 9 11 11 5 8 8 10 12 12 6 10 10 7 15 15 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 3 14 14 24 25 26 25 26 26 121.2511 114.4962 114.3457 109.797 120.3188 120.0851 119.595 121.1761 121.3142 117.3166 116.8626 121.4627 121.6745 125.111 113.7136 120.9609 122.4809 119.0715 118.4476 121.0392 116.9076 122.052 111.712 112.3915 111.1834 106.655 108.0448 106.5629 112.5702 111.3887 111.3283 107.1133 107.0849 107.0558 122.5069 107.5282 129.921 112.4014 111.135 110.5105 108.0716 107.1374 107.3648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 22 22 23 23 9 9 11 11 6 6 11 11 6 6 6 9 9 9 4 4 5 5 10 10 12 12 9 9 12 12 9 9 9 10 10 10 2 2 6 6 2 2 2 3 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 13 8 8 13 13 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 6 10 3 14 5 8 5 8 4 8 4 8 7 15 7 15 16 17 18 16 17 18 2 10 2 10 5 15 5 15 1 8 1 8 19 20 21 19 20 21 1 7 1 7 24 25 26 24 25 26 -64.5908 120.7128 12.608 -169.583 -28.3954 156.7908 -156.3246 28.8616 -175.1804 -0.1668 4.4405 179.4542 -0.2726 179.7939 -179.8953 0.1712 62.489 -177.6627 -58.301 -117.8873 1.9609 121.3227 1.5228 175.8591 -173.4836 0.8527 0.0259 179.9598 -179.7883 0.1456 -179.7448 0.677 0.0689 -179.5092 -0.3003 120.0334 -120.5547 179.8945 -59.7718 59.6401 -5.7982 173.7965 179.2605 -1.1448 -8.0346 -129.3043 111.6014 169.556 48.2863 -70.808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5480 LenP2D= 18586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.81D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00460 0.00558 0.00718 0.01153 0.01495 0.01569 0.01748 0.01860 0.01972 0.02049 0.02077 0.02085 0.02102 0.02603 0.03740 0.04827 0.07056 0.07119 0.07174 0.07243 0.07293 0.07634 0.14994 0.15644 0.15939 0.15988 0.16000 0.16001 0.16004 0.16035 0.16052 0.16133 0.16360 0.16758 0.21138 0.23600 0.24371 0.24773 0.24907 0.24995 0.25054 0.25292 0.25550 0.26741 0.32907 0.33049 0.33087 0.33285 0.33525 0.33562 0.33621 0.33660 0.33836 0.33903 0.34010 0.34190 0.34703 0.37106 0.38219 0.40749 0.42029 0.43891 0.44457 0.44632 0.45327 0.45400 0.45851 0.47814 0.50205 0.68740 0.89654 RFO step: Lambda=-1.13305529D-08. 1 2 0.00043420 0.00000018 0.00000016 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.66601 2.70700 2.64859 2.36841 2.63926 1.92229 1.93364 2.71400 2.66494 2.86796 2.69569 2.67970 2.65495 2.86273 2.66441 2.07217 2.09531 2.08322 2.09578 2.08457 2.08888 2.08943 2.85353 2.08502 2.07694 2.08604 2.16871 2.05878 2.05459 2.04564 2.09159 2.08374 2.10785 2.10839 2.12053 2.05353 2.01719 2.14790 2.11809 2.17889 2.00049 2.09459 2.15093 2.06893 2.06323 2.06878 2.05629 2.15810 1.95100 1.93439 1.95681 1.87345 1.87477 1.86912 1.92979 1.94708 1.94707 1.88715 1.88674 1.86314 2.16283 1.91122 2.20908 1.92435 1.91514 1.91515 1.92152 1.86962 1.91762 -0.97855 2.30931 0.12142 -3.03048 0.01690 -3.08260 -2.59632 0.58737 -3.11447 -0.01340 0.02706 3.12813 -0.01273 -3.13912 3.12892 0.00253 1.02336 3.11256 -1.08303 -2.11829 -0.02910 2.05850 0.14106 3.12903 -2.95971 0.02826 0.02274 -3.13402 -3.12208 0.00435 3.12788 -0.00702 -0.01055 3.13774 0.03550 2.13632 -2.06479 -3.10950 -1.00868 1.07340 -0.15044 2.98450 3.12974 -0.01850 -0.96325 -3.08256 1.09202 2.16769 0.04838 -2.06022 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 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 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00008 0.00003 -0.00008 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00007 0.00003 0.00002 -0.00006 0.00003 0.00000 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00001 0.00003 0.00006 -0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00006 0.00004 0.00000 -0.00004 -0.00005 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00004 0.00004 -0.00008 0.00010 -0.00004 -0.00005 0.00031 0.00033 0.00009 0.00017 -0.00039 -0.00034 -0.00035 -0.00031 0.00005 0.00001 -0.00001 -0.00005 0.00002 -0.00001 0.00008 0.00005 0.00012 0.00009 0.00011 0.00006 0.00003 0.00005 -0.00004 -0.00007 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 0.00004 0.00002 0.00006 0.00004 -0.00022 -0.00040 -0.00030 -0.00015 -0.00032 -0.00023 0.00002 -0.00001 -0.00005 0.00002 -0.00005 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00012 0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00007 -0.00010 0.00003 -0.00001 -0.00008 0.00007 -0.00002 -0.00006 0.00010 0.00024 0.00022 -0.00005 -0.00015 -0.00021 -0.00021 -0.00033 -0.00034 -0.00006 -0.00005 -0.00004 -0.00003 0.00005 0.00002 0.00003 -0.00001 0.00018 0.00018 0.00018 0.00020 0.00020 0.00020 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00005 0.00001 0.00005 0.00004 -0.00007 0.00004 -0.00007 -0.00087 -0.00089 -0.00088 -0.00087 -0.00089 -0.00088 -0.00002 0.00009 -0.00004 0.00007 -0.00029 -0.00020 -0.00032 -0.00039 -0.00030 -0.00042 0.00010 0.00001 -0.00013 0.00002 -0.00006 0.00000 0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00019 0.00004 0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00004 0.00006 -0.00003 -0.00005 0.00000 0.00004 0.00011 -0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00007 0.00004 0.00000 -0.00003 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00010 -0.00008 -0.00002 0.00003 -0.00004 -0.00002 0.00008 -0.00010 0.00005 0.00055 0.00056 0.00004 0.00002 -0.00059 -0.00056 -0.00068 -0.00065 -0.00001 -0.00005 -0.00005 -0.00009 0.00007 0.00001 0.00011 0.00005 0.00030 0.00027 0.00030 0.00026 0.00023 0.00026 -0.00006 -0.00007 -0.00002 -0.00004 0.00000 0.00006 -0.00001 0.00005 0.00000 -0.00009 0.00001 -0.00008 -0.00095 -0.00097 -0.00097 -0.00096 -0.00098 -0.00098 0.00002 0.00011 0.00002 0.00011 -0.00051 -0.00060 -0.00062 -0.00053 -0.00063 -0.00065 2.66611 2.70701 2.64846 2.36843 2.63920 1.92229 1.93367 2.71404 2.66492 2.86796 2.69568 2.67972 2.65492 2.86271 2.66443 2.07217 2.09532 2.08322 2.09577 2.08456 2.08889 2.08942 2.85351 2.08502 2.07691 2.08608 2.16890 2.05882 2.05461 2.04564 2.09162 2.08372 2.10784 2.10835 2.12060 2.05350 2.01714 2.14790 2.11813 2.17899 2.00040 2.09456 2.15093 2.06893 2.06323 2.06874 2.05626 2.15816 1.95104 1.93439 1.95678 1.87340 1.87478 1.86916 1.92978 1.94709 1.94708 1.88714 1.88675 1.86314 2.16293 1.91114 2.20906 1.92437 1.91510 1.91514 1.92160 1.86953 1.91767 -0.97800 2.30987 0.12146 -3.03046 0.01630 -3.08316 -2.59700 0.58672 -3.11448 -0.01345 0.02701 3.12805 -0.01267 -3.13911 3.12903 0.00258 1.02366 3.11283 -1.08274 -2.11803 -0.02886 2.05875 0.14100 3.12896 -2.95974 0.02822 0.02273 -3.13396 -3.12209 0.00440 3.12788 -0.00711 -0.01054 3.13766 0.03455 2.13535 -2.06576 -3.11046 -1.00966 1.07242 -0.15042 2.98461 3.12976 -0.01839 -0.96376 -3.08317 1.09140 2.16716 0.04775 -2.06087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001959 0.000434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.883165e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 9 11 11 11 12 12 12 13 14 14 14 10 8 13 13 6 22 23 6 9 11 8 9 10 12 10 15 16 17 18 19 20 21 14 24 25 26 1.4108 1.4325 1.4016 1.2533 1.3966 1.0172 1.0232 1.4362 1.4102 1.5177 1.4265 1.418 1.4049 1.5149 1.4099 1.0965 1.1088 1.1024 1.109 1.1031 1.1054 1.1057 1.51 1.1033 1.0991 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 8 6 6 22 6 6 9 4 4 5 9 9 10 2 2 6 5 5 7 1 1 7 5 5 5 16 16 17 7 7 7 19 19 20 2 2 3 13 13 13 24 24 25 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 22 23 23 9 11 11 5 8 8 10 12 12 6 10 10 7 15 15 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 3 14 14 24 25 26 25 26 26 124.2581 117.9593 117.7194 117.2066 119.8395 119.3894 120.7712 120.8018 121.4976 117.6586 115.5765 123.0656 121.3576 124.841 114.6193 120.011 123.2391 118.5409 118.2144 118.5322 117.817 123.6498 111.7839 110.8324 112.1167 107.3406 107.4167 107.0929 110.5686 111.5595 111.5592 108.126 108.102 106.7502 123.9211 109.5048 126.5712 110.2569 109.7294 109.7302 110.0949 107.1216 109.8714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 13 13 8 8 22 22 23 23 9 9 11 11 6 6 11 11 6 6 6 9 9 9 4 4 5 5 10 10 12 12 9 9 12 12 9 9 9 10 10 10 2 2 6 6 2 2 2 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 13 8 8 13 13 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 6 10 3 14 5 8 5 8 4 8 4 8 7 15 7 15 16 17 18 16 17 18 2 10 2 10 5 15 5 15 1 8 1 8 19 20 21 19 20 21 1 7 1 7 24 25 26 24 25 -56.0669 132.314 6.9567 -173.6338 0.9681 -176.6201 -148.7581 33.6537 -178.4461 -0.7677 1.5504 179.2288 -0.7297 -179.8584 179.2739 0.1452 58.6342 178.3364 -62.0532 -121.3694 -1.6671 117.9433 8.082 179.2801 -169.5792 1.6189 1.3026 -179.5659 -178.8822 0.2492 179.214 -0.4022 -0.6046 179.7792 2.0339 122.4019 -118.3036 -178.1613 -57.7933 61.5012 -8.6195 170.9993 179.3211 -1.0601 -55.1902 -176.6179 62.5681 124.1996 2.772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.11090319999994 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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 1 F 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13091 0.86137 1.02405 0.90269 1.34164 1.21772 1.39149 0.42786 0.36120 0.48928 1.13230 0.85934 0.94667 0.88492 0.99538 1.27077 1.19397 0.15636 0.43856 0.39122 1.13244 0.85923 0.97225 0.84194 1.30264 1.03872 1.07386 0.40940 0.30911 0.26641 1.15922 0.83111 0.82904 0.80300 0.98228 0.95070 1.17775 0.16480 0.18616 0.53079 1.17428 0.81398 0.75027 0.35141 0.88805 0.91677 0.81520 -0.31153 -0.10052 0.21185 1.17435 0.81391 0.75866 0.38519 0.91964 0.84767 0.81554 -0.03241 0.02238 0.19146 1.17427 0.81404 0.75009 0.35429 0.89438 0.92104 0.81517 -0.22651 -0.08857 0.22364 1.17423 0.81400 0.75726 0.29692 0.74413 0.95212 0.90656 -0.02858 0.08994 0.22650 1.17436 0.81395 0.75010 0.55306 0.93114 0.91548 0.78395 0.25177 0.24634 0.25386 1.17433 0.81382 0.77384 0.30114 0.90901 0.77007 0.87658 0.04485 0.09102 0.18995 1.17415 0.81430 0.72169 0.73440 0.91998 0.90557 0.92632 0.25607 0.19563 0.21989 1.17415 0.81432 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AuxInfo=1/0/N:12,11,14,9,7,5,13,10,6,8,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s4s5;;s2s6;s5s7;s1s7s8;s5;s7;s2s3;s13;s9;s11;s11;s11;s12;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.672478 0.000000 4.551718 2.344302 0.000000 4.878707 2.979275 2.834920 0.000000 4.209674 3.797286 4.513365 2.463223 0.000000 3.728726 2.534112 3.181847 1.396636 1.436185 0.000000 2.420262 3.718812 5.210118 4.299234 2.488336 2.902759 0.000000 2.415521 1.432482 2.914034 2.463186 2.449399 1.426496 2.481346 0.000000 3.685667 4.216549 5.331893 3.742888 1.410225 2.463101 1.418034 2.800395 0.000000 1.410792 2.392224 4.097289 3.742191 2.799075 2.456581 1.404938 1.409946 2.388481 0.000000 5.727319 5.076499 5.384851 2.898938 1.517660 2.550530 3.871045 3.843140 2.545971 4.316666 0.000000 2.867666 4.925514 6.522365 5.813962 3.886242 4.417438 1.514892 3.864640 2.578720 2.546335 5.122087 0.000000 3.790860 1.401574 1.253311 3.167962 4.614786 3.227739 4.880153 2.505354 5.248333 3.587969 5.704375 6.108784 0.000000 4.444583 2.378625 2.471067 4.517863 6.016221 4.630933 6.015501 3.759388 6.557940 4.634901 7.133185 7.094099 1.510023 0.000000 4.575560 5.311460 6.363714 4.620254 2.160744 3.449030 2.164137 3.896905 1.096543 3.384571 2.731920 2.779573 6.335781 7.654264 0.000000 6.226624 5.348060 5.165740 2.882427 2.186707 2.867469 4.534414 4.211443 3.294384 4.842334 1.108792 5.813801 5.721320 7.194353 3.518574 0.000000 6.201973 5.945494 6.376860 3.986577 2.169921 3.469958 4.055142 4.619031 2.637640 4.813043 1.102392 5.060848 6.667518 8.098298 2.357389 1.781380 0.000000 6.231553 5.299236 5.674346 2.911956 2.191037 2.895868 4.529983 4.225136 3.278500 4.847959 1.109037 5.806514 5.923734 7.263654 3.489280 1.787602 1.778742 0.000000 3.953466 5.834506 7.304524 6.298252 4.089331 4.925110 2.164702 4.645223 2.680929 3.452300 5.075055 1.103105 6.999725 8.072590 2.422897 5.796531 4.777005 5.793028 0.000000 2.840028 5.141231 6.572345 6.295310 4.539127 4.920596 2.178867 4.212131 3.322681 2.866287 5.811783 1.105389 6.190700 7.115697 3.571441 6.357445 5.788645 6.592670 1.788135 0.000000 2.880541 5.100777 6.979799 6.302443 4.531624 4.932967 2.179082 4.231234 3.300124 2.890347 5.796341 1.105676 6.384863 7.197339 3.531149 6.586719 5.769980 6.331491 1.788097 1.774508 0.000000 5.762444 3.990262 3.671396 1.017233 2.630478 2.077867 4.857641 3.365567 4.030741 4.532212 2.484359 6.355879 4.140901 5.464051 4.731279 2.311720 3.577494 2.315363 6.693577 6.903311 6.894215 0.000000 5.025192 2.790448 1.975699 1.023241 3.324867 2.080163 4.867172 2.705367 4.509232 4.082623 3.831324 6.358303 2.524108 3.835189 5.446107 3.639457 4.912138 3.896980 6.944284 6.705060 6.843395 1.741712 0.000000 4.739073 2.612498 3.196719 4.659604 6.207934 4.832627 6.264676 4.017779 6.774202 4.907034 7.286794 7.349834 2.156671 1.103344 7.861386 7.458845 8.260516 7.265063 8.320438 7.503754 7.324392 5.567745 4.092155 0.000000 5.432458 3.326017 2.628408 5.000563 6.738350 5.326933 6.931169 4.618970 7.388703 5.575755 7.740210 8.044222 2.146772 1.099070 8.478561 7.664420 8.745077 7.864046 9.002402 8.014268 8.214491 5.868085 4.160581 1.805159 0.000000 4.046862 2.661919 3.160721 5.254965 6.400578 5.108437 5.963496 3.999320 6.722049 4.562509 7.654125 6.849346 2.150394 1.103886 7.804684 7.773732 8.544639 7.881312 7.888160 6.746105 6.885740 6.245339 4.658212 1.775689 1.803139 0.000000 0.9214195 0.5490044 0.3589889 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5456 LenP2D= 18432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.95D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -692.148572384565 -692.117588537152 0.030983847412 -692.344837220187 -0.227248683035 -692.354783928431 -0.009946708244 -692.455398340476 -0.100614412044 -692.461053718444 -0.005655377968 -692.461639574002 -0.000585855558 -692.461778827671 -0.000139253670 -692.461783767646 -0.000004939974 -692.461717399899 0.000066367747 -692.461717470345 -0.000000070446 -692.461717719934 -0.000000249589 -692.461717828374 -0.000000108440 -692.461717860453 -0.000000032079 -692.461717861302 -0.000000000848 -692.461717861378 -0.000000000077 -692.461717861387 -0.000000000009 -692.461717861389 -0.000000000002 -692.461717861 18 6.899875940036e+02 -3.445201226650e+03 1.150664662955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.02742921e-02 -4.54279689e-01 4.53767960e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 9 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028045800 0.053144357 -0.005750266 0.001796368 0.005146854 -0.014661127 -0.005341466 -0.038370555 0.055856124 -0.002197541 0.008838444 0.006684291 0.001692664 -0.004346601 0.000691881 0.001376043 -0.007343394 -0.004197471 -0.004022737 -0.000753395 0.001411950 -0.013284963 0.000685012 0.002098947 0.000676019 0.004300464 -0.000097919 -0.027371969 -0.046300385 0.004369916 -0.004104577 -0.008484145 -0.002329165 -0.002611012 0.012996458 -0.000287105 0.011013035 0.028880304 -0.045788882 0.020214020 0.005945743 -0.007654825 -0.002857370 -0.000191120 0.000404782 0.001939136 -0.005255065 0.004527786 -0.001982315 0.002681266 0.000747050 0.001201663 -0.004370038 -0.002296930 -0.002969443 -0.003132977 0.000637189 0.001358929 0.003568142 0.001894648 0.000788213 0.003346425 -0.002344010 -0.007815408 -0.007937706 -0.000922780 0.006546167 0.001223786 -0.001892786 -0.003263078 -0.001971991 0.003316839 0.001077678 -0.001897673 0.002710125 0.000096143 -0.000402210 0.002871738 0.055856124 0.014348932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -692.476807248469 -692.476850097309 -0.000042848839 -692.476787489465 0.000062607844 -692.476787323893 0.000000165572 -692.476787863446 -0.000000539553 -692.476787916746 -0.000000053299 -692.476787967545 -0.000000050800 -692.476787969217 -0.000000001672 -692.476787969331 -0.000000000114 -692.476787969324 0.000000000007 -692.476787969 10 6.892076235422e+02 -3.415694891846e+03 1.136468905741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -24.267854 -18.823672 -18.776085 -14.002487 -10.047932 -9.981074 -9.969346 -9.957432 -9.915370 -9.915156 -9.914279 -9.906008 -9.901531 -9.891804 -1.096187 -1.024534 -0.951373 -0.843821 -0.777040 -0.719444 -0.704696 -0.680108 -0.629290 -0.617649 -0.589393 -0.534406 -0.516525 -0.487268 -0.479418 -0.447604 -0.432220 -0.429703 -0.417736 -0.410686 -0.394827 -0.389303 -0.378416 -0.371138 -0.360503 -0.359468 -0.352261 -0.348538 -0.340362 -0.330744 -0.317713 -0.310889 -0.302775 -0.283376 -0.260377 -0.244448 -0.209340 -0.174279 -0.064060 -0.029976 -0.020760 0.021314 0.062127 0.084723 0.095930 0.102066 0.108593 0.117186 0.124717 0.134016 0.140261 0.148819 0.155961 0.161580 0.164443 0.168316 0.169850 0.185774 0.191238 0.197748 0.226684 0.230501 0.240064 0.244998 0.248904 0.252662 0.260188 0.267058 0.269486 0.289571 0.298253 0.317384 0.322091 0.333394 0.344776 0.358416 0.363781 0.375189 0.381688 0.389131 0.396451 0.406762 0.420895 0.428336 0.431898 0.443015 0.459525 0.470516 0.481819 0.490038 0.503441 0.540254 0.563264 0.570747 0.589137 0.591729 0.628171 0.633569 0.674890 0.689718 0.723892 0.746042 0.759494 0.800300 0.815234 0.844532 0.861356 0.879384 0.900868 0.908631 0.926693 0.963888 0.974584 0.995988 1.003420 1.025521 1.041808 1.055370 1.069333 1.077839 1.082184 1.099525 1.110416 1.126061 1.129895 1.162322 1.178148 1.227474 1.260005 1.293247 1.317260 1.366833 1.452542 1.629094 1.708821 1.943801 22.275284 22.355862 22.556745 22.573134 22.601572 22.621672 22.631768 22.681475 22.685342 22.797172 31.510850 41.504168 41.517138 52.998881 37.167801 29.115040 29.116993 22.046582 15.958659 15.955382 15.955408 15.955941 15.955375 15.954762 15.955014 15.954341 15.956071 15.956309 3.655274 2.519365 2.817553 1.830936 1.666259 1.659083 1.599457 1.563844 1.552490 1.658851 1.780559 1.590586 1.695362 1.747835 1.752138 1.745950 1.648925 1.621945 1.662831 1.759230 1.567001 1.421907 1.179538 1.247753 1.306703 1.291836 1.655844 1.708906 1.812517 1.802600 1.467924 1.992129 2.237479 2.276530 1.477896 2.362550 1.700905 1.561643 2.169448 1.744340 1.686571 2.612787 1.351677 1.755281 1.850958 1.187832 1.617253 1.522735 1.596460 1.268242 1.148402 1.050099 1.335060 1.136382 1.064201 1.181286 1.555795 1.882669 1.127083 1.573807 1.883981 1.356269 1.497210 1.405133 1.243741 1.301366 1.214425 1.538888 1.432126 1.461993 1.704480 1.494301 1.469801 1.801588 1.834626 2.372862 2.137882 1.970895 1.989187 1.914219 2.143061 1.913137 1.957865 1.827851 2.260706 2.187913 2.176051 2.315491 2.736705 1.818830 1.885995 1.999289 2.191473 2.677947 2.689035 1.861288 3.235874 2.630129 2.142052 2.637307 2.526587 2.289997 2.340118 2.626746 2.530702 2.678845 2.994043 3.032620 3.088431 2.853093 2.920873 3.039252 3.088610 3.041428 2.951692 2.919299 2.614497 2.572912 2.688388 2.649561 2.676224 2.852704 2.762909 2.992640 2.992697 2.766829 2.968398 3.151075 2.741628 2.844798 2.645799 2.868114 3.581177 5.089382 5.365732 6.418090 57.409432 57.404737 57.413570 57.412914 57.387765 57.395842 57.398039 57.388683 57.393120 57.384685 80.071039 105.849285 105.842282 135.434730 6.892076235422D+02 PT3205.400S 2018-04-24T11:50:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F O O N C C C C C C C C C C H H H H H H H H H H H H -0.148215 -0.269481 -0.205981 -0.614852 0.490230 0.103616 0.368148 0.066932 -0.673993 0.055379 -0.867997 -0.811770 0.247039 -0.772395 0.243276 0.225242 0.241343 0.240190 0.224876 0.237189 0.237044 0.299872 0.313053 0.273696 0.243123 0.254437 0.00000 -9.98107 -9.96935 -9.95743 -9.91537 -9.91516 -9.91428 -9.90601 -9.90153 -9.89180 -1.09619 -1.02453 -0.95137 -0.84382 -0.77704 -0.71944 -0.70470 -0.68011 -0.62929 -0.61765 -0.58939 -0.53441 -0.51652 -0.48727 -0.47942 -0.44760 -0.43222 -0.42970 -0.41774 -0.41069 -0.39483 -0.38930 -0.37842 -0.37114 -0.36050 -0.35947 -0.35226 -0.34854 -0.34036 -0.33074 -0.31771 -0.31089 -0.30277 -0.28338 -0.26038 -0.24445 -0.20934 -0.17428 -0.06406 -0.02998 -0.02076 0.02131 0.06213 0.08472 0.09593 0.10207 0.10859 0.11719 0.12472 0.13402 0.14026 0.14882 0.15596 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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 1 F 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13098 0.86133 1.02610 0.91487 1.34565 1.17626 1.39477 0.45082 0.38086 0.50440 1.13234 0.85934 0.94713 0.89351 0.97962 1.25410 1.20453 0.15799 0.41887 0.41428 1.13252 0.85918 0.97297 0.86814 1.31091 1.03257 1.03825 0.43817 0.30871 0.29834 1.15909 0.83130 0.81592 0.77797 1.00666 0.94360 1.19165 0.21900 0.18294 0.55106 1.17432 0.81402 0.74897 0.37368 0.88288 0.90439 0.81251 -0.27379 -0.08738 0.22407 1.17437 0.81395 0.75896 0.38072 0.91699 0.84861 0.80915 -0.06767 0.00326 0.18599 1.17431 0.81406 0.74956 0.37608 0.88622 0.91291 0.81124 -0.21566 -0.08918 0.22835 1.17428 0.81402 0.75652 0.31422 0.72697 0.94223 0.90675 -0.04236 0.07404 0.22854 1.17438 0.81398 0.74979 0.56296 0.93009 0.90800 0.77760 0.24856 0.21339 0.25805 1.17445 0.81380 0.77036 0.38870 0.89923 0.73603 0.87042 0.03457 0.07587 0.20163 1.17419 0.81432 0.72015 0.74548 0.91840 0.89335 0.92040 0.26384 0.19080 0.21551 1.17418 0.81434 0.72283 0.72563 0.91374 0.88654 0.93198 0.21950 0.16715 0.23577 1.17472 0.81402 0.81512 0.23529 0.85880 0.77595 0.77738 0.07105 0.10349 0.10919 1.17416 0.81432 0.72721 0.71753 0.87073 0.93958 0.93758 0.15066 0.21018 0.20455 0.51661 0.24602 0.50743 0.26247 0.51128 0.24828 0.50795 0.26409 0.51116 0.27111 0.50753 0.25298 0.50743 0.25321 0.49803 0.18470 0.48096 0.17050 0.50203 0.24354 0.50532 0.24957 0.50147 0.23705 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 F O O N C C C C C C C C C C H H H H H H H H H H H H -0.186047 -0.261701 -0.259766 -0.679188 0.426340 0.175663 0.352091 0.104786 -0.636812 0.034931 -0.856428 -0.791649 0.264982 -0.746505 0.237372 0.230107 0.240444 0.227957 0.217727 0.239498 0.239358 0.317277 0.348540 0.254431 0.245113 0.261478 0.00000 -2.90266920e-01 -6.92201662e-01 -2.31942295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7378 -1.7594 -0.5895 1.9968 -66.7778 -76.1774 -87.3335 2.3169 -4.6358 1.8041 9.9851 0.5855 -10.5706 2.3169 -4.6358 1.8041 29.4870 -7.8276 -13.9641 -16.7495 19.2231 -15.4991 -1.2804 15.3798 -0.3020 7.1766 -2133.4058 -1288.2366 -169.2401 103.8064 -35.3417 74.2066 35.4885 11.0954 42.2726 -622.8206 -459.7607 -263.3769 33.0488 4.5089 34.6132 0 -692.476788 7.724E-9 8.222E-6 7.423682,0.4353053,-7.8589873,1.7225522,-3.4465811,1.3412766 C01 [X(C10H12F1N1O2)] -0.2902669 -0.6922017 -0.2319423 @ 0.000003827 0.000008775 0.000001786 0.000013212 -0.000000446 0.000015637 -0.000000815 -0.000014327 0.000015084 -0.000013450 0.000005032 0.000007056 -0.000013962 0.000005150 -0.000004641 0.000023447 0.000000111 -0.000005949 0.000005212 0.000007823 0.000000013 0.000003154 -0.000016573 -0.000003427 0.000001383 -0.000009628 0.000012939 -0.000013567 0.000001633 -0.000010787 0.000000183 -0.000001006 -0.000005468 -0.000000840 -0.000003579 -0.000004498 -0.000004365 0.000002270 -0.000017913 0.000013034 -0.000022109 0.000004320 -0.000001361 0.000000423 -0.000002326 -0.000000980 -0.000002832 0.000000415 -0.000000487 0.000000083 -0.000005026 0.000002639 -0.000001937 -0.000003522 -0.000002630 -0.000001518 -0.000004164 -0.000005689 0.000000402 0.000008946 0.000005700 0.000004390 0.000005211 -0.000000291 0.000000190 -0.000000784 0.000010168 0.000003731 -0.000006945 -0.000006613 0.000016099 0.000001518 -0.000012003 0.000004277 0.000007414 -0.000004906 0.000013566 -0.000004887 185.11090319999994 AuxInfo=1/0/N:12,11,14,9,7,5,13,10,6,8,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s4s5;;s2s6;s5s7;s1s7s8;s5;s7;s2s3;s13;s9;s11;s11;s11;s12;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000292964 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.11090319999994 0 1 AuxInfo=1/0/N:12,11,14,9,7,5,13,10,6,8,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s4s5;;s2s6;s5s7;s1s7s8;s5;s7;s2s3;s13;s9;s11;s11;s11;s12;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26165.inp" -scrdir="/scratch/" chk=000292964-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 000292964 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000107 0.000034 0.065869 0.016076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.758870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.5415772473 164 384 164 52 52 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 26 26 26 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 0 185.11090319999994 AuxInfo=1/0/N:12,11,14,9,7,5,13,10,6,8,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s4s5;;s2s6;s5s7;s1s7s8;s5;s7;s2s3;s13;s9;s11;s11;s11;s12;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.672478 0.000000 4.551718 2.344301 0.000000 4.878707 2.979275 2.834920 0.000000 4.209673 3.797286 4.513364 2.463222 0.000000 3.728727 2.534112 3.181847 1.396635 1.436185 0.000000 2.420263 3.718813 5.210118 4.299234 2.488335 2.902759 0.000000 2.415521 1.432482 2.914033 2.463186 2.449399 1.426497 2.481347 0.000000 3.685667 4.216549 5.331892 3.742888 1.410225 2.463101 1.418033 2.800395 0.000000 1.410792 2.392224 4.097289 3.742191 2.799074 2.456582 1.404938 1.409947 2.388480 0.000000 5.727320 5.076500 5.384852 2.898938 1.517661 2.550530 3.871045 3.843140 2.545971 4.316666 0.000000 2.867666 4.925514 6.522365 5.813962 3.886241 4.417438 1.514892 3.864640 2.578719 2.546334 5.122086 0.000000 3.790860 1.401574 1.253311 3.167963 4.614786 3.227740 4.880153 2.505354 5.248332 3.587969 5.704376 6.108784 0.000000 4.444583 2.378625 2.471067 4.517863 6.016221 4.630933 6.015502 3.759388 6.557940 4.634901 7.133185 7.094100 1.510023 0.000000 4.575560 5.311461 6.363714 4.620254 2.160744 3.449030 2.164136 3.896905 1.096544 3.384571 2.731920 2.779573 6.335782 7.654265 0.000000 6.226624 5.348060 5.165739 2.882426 2.186707 2.867468 4.534413 4.211443 3.294384 4.842334 1.108792 5.813801 5.721320 7.194353 3.518574 0.000000 6.201974 5.945494 6.376860 3.986576 2.169921 3.469958 4.055142 4.619031 2.637640 4.813043 1.102391 5.060848 6.667518 8.098298 2.357389 1.781380 0.000000 6.231553 5.299236 5.674345 2.911955 2.191037 2.895867 4.529982 4.225135 3.278500 4.847959 1.109036 5.806513 5.923734 7.263654 3.489280 1.787602 1.778742 0.000000 3.953467 5.834506 7.304524 6.298252 4.089331 4.925110 2.164702 4.645223 2.680929 3.452300 5.075055 1.103104 6.999725 8.072590 2.422897 5.796531 4.777005 5.793028 0.000000 2.840028 5.141231 6.572344 6.295310 4.539127 4.920596 2.178867 4.212131 3.322680 2.866286 5.811783 1.105389 6.190700 7.115697 3.571440 6.357444 5.788645 6.592670 1.788135 0.000000 2.880542 5.100777 6.979799 6.302444 4.531624 4.932967 2.179082 4.231234 3.300124 2.890346 5.796342 1.105676 6.384863 7.197339 3.531149 6.586719 5.769981 6.331491 1.788098 1.774508 0.000000 5.762444 3.990262 3.671397 1.017233 2.630478 2.077866 4.857641 3.365568 4.030741 4.532212 2.484359 6.355879 4.140902 5.464051 4.731279 2.311720 3.577494 2.315362 6.693577 6.903311 6.894215 0.000000 5.025192 2.790449 1.975700 1.023241 3.324867 2.080162 4.867172 2.705367 4.509231 4.082623 3.831324 6.358303 2.524109 3.835189 5.446107 3.639457 4.912138 3.896980 6.944284 6.705060 6.843395 1.741712 0.000000 4.739073 2.612498 3.196719 4.659605 6.207934 4.832628 6.264676 4.017780 6.774202 4.907034 7.286795 7.349834 2.156671 1.103345 7.861387 7.458845 8.260516 7.265064 8.320439 7.503753 7.324392 5.567746 4.092156 0.000000 5.432458 3.326017 2.628408 5.000564 6.738350 5.326934 6.931170 4.618970 7.388703 5.575755 7.740211 8.044222 2.146772 1.099070 8.478562 7.664421 8.745077 7.864047 9.002402 8.014268 8.214491 5.868086 4.160582 1.805159 0.000000 4.046861 2.661918 3.160720 5.254965 6.400578 5.108437 5.963496 3.999320 6.722048 4.562510 7.654125 6.849346 2.150393 1.103886 7.804684 7.773732 8.544639 7.881312 7.888160 6.746105 6.885740 6.245340 4.658212 1.775689 1.803139 0.000000 C10H12FNO2 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 0 185.11090319999994 AuxInfo=1/0/N:12,11,14,9,7,5,13,10,6,8,1,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s4s5;;s2s6;s5s7;s1s7s8;s5;s7;s2s3;s13;s9;s11;s11;s11;s12;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9214195 0.5490044 0.3589889 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= 5886 NPrTT= 30220 LenC2= 5456 LenP2D= 18432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.95D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -692.171868328353 -692.093075006454 0.078793321899 -692.326708411636 -0.233633405182 -692.401727569502 -0.075019157866 -692.471579069428 -0.069851499926 -692.476064114237 -0.004485044809 -692.476533452234 -0.000469337996 -692.476662926077 -0.000129473843 -692.476671870580 -0.000008944503 -692.476780805853 -0.000108935273 -692.476780908733 -0.000000102880 -692.476781118771 -0.000000210038 -692.476781231664 -0.000000112893 -692.476781244263 -0.000000012599 -692.476781244749 -0.000000000486 -692.476781244839 -0.000000000090 -692.476781244855 -0.000000000016 -692.476781244861 -0.000000000006 -692.476781245 18 6.892077093051e+02 -3.415695027796e+03 1.136468959999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.96D+02 9.13D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.11D+02 1.70D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 4.67D-01 6.56D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 1.96D-04 1.18D-03. 53 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 1.88D-08 1.32D-05. 5 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 1.89D-12 9.96D-08. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 7.29D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.515 -3.691 145.255 1.886 0.592 71.607 279.228 -17.889 287.079 1.573 9.826 124.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1129.100S 2018-04-24T11:55:05.000+02:00 -24.26786 -18.82368 -18.77608 -14.00249 -10.04793 -9.98107 -9.96934 -9.95742 -9.91536 -9.91515 -9.91428 -9.90600 -9.90153 -9.89180 -1.09618 -1.02453 -0.95137 -0.84382 -0.77704 -0.71944 -0.70470 -0.68011 -0.62929 -0.61765 -0.58939 -0.53440 -0.51653 -0.48727 -0.47942 -0.44760 -0.43222 -0.42970 -0.41773 -0.41069 -0.39483 -0.38930 -0.37842 -0.37114 -0.36050 -0.35947 -0.35226 -0.34854 -0.34036 -0.33074 -0.31771 -0.31089 -0.30277 -0.28338 -0.26037 -0.24445 -0.20934 -0.17428 -0.06406 -0.02997 -0.02076 0.02132 0.06213 0.08472 0.09593 0.10207 0.10860 0.11719 0.12472 0.13402 0.14026 0.14883 0.15597 0.16158 0.16444 0.16832 0.16985 0.18578 0.19125 0.19775 0.22669 0.23053 0.24008 0.24501 0.24892 0.25267 0.26019 0.26706 0.26949 0.28958 0.29826 0.31739 0.32210 0.33342 0.34479 0.35843 0.36379 0.37521 0.38171 0.38918 0.39647 0.40677 0.42088 0.42838 0.43190 0.44304 0.45954 0.47054 0.48182 0.49005 0.50340 0.54026 0.56326 0.57075 0.58915 0.59172 0.62817 0.63357 0.67492 0.68971 0.72389 0.74601 0.75948 0.80032 0.81528 0.84454 0.86138 0.87938 0.90087 0.90863 0.92669 0.96389 0.97459 0.99599 1.00343 1.02551 1.04181 1.05537 1.06934 1.07784 1.08219 1.09954 1.11044 1.12608 1.12992 1.16233 1.17812 1.22747 1.26000 1.29326 1.31726 1.36684 1.45255 1.62910 1.70880 1.94382 22.27529 22.35586 22.55675 22.57313 22.60158 22.62167 22.63177 22.68148 22.68535 22.79717 31.51085 41.50417 41.51714 52.99888 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 F O O N C C C C C C C C C C H H H H H H H H H H H H -0.186051 -0.261696 -0.259775 -0.679279 0.426426 0.175853 0.351832 0.104809 -0.636821 0.034947 -0.856462 -0.791480 0.264968 -0.746462 0.237359 0.230104 0.240454 0.227961 0.217704 0.239480 0.239334 0.317286 0.348531 0.254410 0.245096 0.261473 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 F O O N C C C C C C C C C C -0.186051 -0.261696 -0.259775 -0.013462 0.426426 0.175853 0.351832 0.104809 -0.399463 0.034947 -0.157942 -0.094963 0.264968 0.014518 0.00000 1.82926030e-01 7.08244070e-01 -2.86765585e-01 1.64515325e+02 -3.69115297e+00 1.45255454e+02 1.88603582e+00 5.92445589e-01 7.16073510e+01 -9.4052 -7.1758 -0.0006 0.0004 0.0005 6.5648 45.1327 57.6828 69.6730 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 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 45.1245 57.6767 69.6713 78.3834 96.7472 120.6598 161.6077 196.3586 200.5166 253.0424 264.4478 276.4927 319.2424 331.5253 344.3535 356.7930 423.7571 431.6218 482.8579 527.0722 539.4199 550.6125 578.7526 610.8934 627.4219 665.6531 695.5428 745.2110 816.0833 878.0346 879.0409 949.9394 992.5109 1016.2064 1024.1099 1041.0282 1041.6767 1048.9978 1087.5014 1146.0772 1192.7967 1213.5431 1270.4201 1347.6282 1382.8353 1385.5436 1398.2848 1402.8761 1427.1022 1451.5619 1451.6919 1462.6550 1472.9346 1474.9110 1486.4777 1506.8072 1579.1447 1615.8837 1644.0067 1665.4214 2953.5162 2983.0961 3010.3533 3021.1236 3060.7856 3086.1629 3091.0946 3098.2097 3128.5056 3146.4793 3472.8321 3649.1005 1.4905 5.0060 1.0795 1.8812 3.8724 5.2464 2.5519 1.2803 3.7676 2.9690 6.7874 4.5288 3.1740 3.9451 3.9779 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