Gaussian 09 GINC-KIMIK2068 CBGUSER 000296593 EM64L-G09RevD.01 22-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 231.11640319999987 0 1 AuxInfo=1/0/N:16,15,17,11,8,13,9,12,14,10,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24FOO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s3s8;s4s6s7;s6;s2s9;s1s11;s5s7s13;s12;s15;s2s16;s8;s8;s11;s7;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3659.inp" -scrdir="/scratch/" chk=000296593.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 000296593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 11 11 12 13 15 15 16 16 17 13 12 17 9 10 14 8 10 11 10 14 21 9 18 19 12 13 20 15 14 16 22 17 23 24 1.3319 1.4133 1.3888 1.2105 1.2154 1.2058 1.4785 1.4373 1.403 1.4104 1.4446 1.0324 1.5309 1.1177 1.1289 1.4661 1.3577 1.1028 1.378 1.4662 1.4363 1.0782 1.3746 1.0749 1.0707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 10 10 10 14 6 6 6 9 9 18 3 3 8 4 4 6 6 6 13 2 2 9 1 1 11 5 5 7 12 12 16 15 15 17 2 2 16 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 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 17 10 11 11 14 21 21 9 18 19 18 19 19 8 12 12 6 7 7 13 20 20 9 15 15 11 14 14 7 13 13 16 22 22 17 23 23 16 24 24 105.5195 117.5922 120.3282 121.9833 125.8046 116.4764 117.7168 112.6493 110.2408 108.8402 108.8028 110.5595 105.5073 122.5756 122.2076 115.1786 121.1872 123.0068 115.7956 119.3271 117.287 123.38 116.4482 109.9605 133.5869 120.0889 115.026 124.8835 118.0435 129.8209 112.1356 106.8364 127.0928 126.0708 106.7159 125.4635 127.8205 110.9676 113.1111 135.9212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 10 10 10 11 11 11 8 8 11 11 8 8 10 10 14 14 21 21 10 10 21 21 6 6 18 18 19 19 3 3 8 8 6 6 20 20 2 2 9 9 1 1 11 11 12 12 22 22 15 15 23 23 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 12 12 17 17 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 14 14 14 14 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 9 15 16 24 9 18 19 9 18 19 4 7 4 7 13 20 13 20 4 6 4 6 5 13 5 13 3 12 3 12 3 12 2 15 2 15 1 14 1 14 16 22 16 22 5 7 5 7 17 23 17 23 2 24 2 24 179.3423 -0.0014 0.0344 -179.8812 121.2086 -117.0495 -1.7781 -55.2926 66.4493 -178.2793 1.7524 -179.3881 178.1919 -2.9487 179.4987 0.3529 3.1547 -175.9911 -179.9332 1.2303 -0.4878 -179.3244 -179.7773 0.234 0.7836 -179.2052 30.991 -151.2139 -91.5622 86.2329 153.0114 -29.1934 -179.9697 -0.8214 2.2262 -178.6255 178.9458 -1.5374 -1.9632 177.5535 -0.03 179.9167 -179.2186 0.728 -0.5643 179.4228 179.8972 -0.1157 0.05 179.8932 -179.8974 -0.0542 -0.0527 179.8356 -179.8911 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35889 LenC2= 5918 LenP2D= 19953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.73D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00215 0.01066 0.01117 0.01244 0.01304 0.01407 0.01738 0.01860 0.01916 0.01919 0.02035 0.02122 0.02178 0.02294 0.03157 0.03852 0.04343 0.04641 0.04920 0.06442 0.09975 0.13111 0.14890 0.15950 0.16000 0.16008 0.16034 0.22239 0.22577 0.22940 0.23629 0.23962 0.24310 0.24738 0.24924 0.24985 0.25011 0.25420 0.25874 0.28334 0.30584 0.30955 0.31763 0.33617 0.34649 0.35646 0.36243 0.36579 0.36739 0.37174 0.37686 0.38326 0.39338 0.41490 0.42442 0.42625 0.43791 0.45246 0.47720 0.50109 0.52239 0.56903 0.86479 0.97934 1.01220 RFO step: Lambda=-1.66621518D-07. 1 2 3 0.00160807 0.00000146 0.00000000 0.00000113 0.00000095 0.00000095 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 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 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 2.63411 2.68798 2.63934 2.39070 2.38289 2.37749 2.77243 2.68538 2.63501 2.65065 2.70426 1.93777 2.91875 2.09102 2.08868 2.76430 2.58653 2.06264 2.63617 2.76949 2.71777 2.05579 2.62767 2.05547 2.05386 1.85708 2.05102 2.10740 2.12350 2.25468 2.01071 2.01775 1.96352 1.93403 1.86836 1.91201 1.91353 1.86954 2.13582 2.12312 2.02421 2.14575 2.15019 1.98720 2.12292 2.04636 2.11389 2.06345 1.90355 2.31614 2.09300 2.05221 2.13794 2.11830 2.22545 1.93944 1.87284 2.18112 2.22921 1.86580 2.21659 2.20079 1.92550 2.02078 2.33690 3.13139 -0.00162 0.00066 -3.13980 1.97846 -2.15760 -0.12463 -1.11001 1.03712 3.07009 0.02582 -3.12607 3.11377 -0.03812 3.12806 -0.00857 0.04182 -3.09481 -3.13380 0.01813 -0.00236 -3.13362 -3.14153 -0.00005 0.01026 -3.13144 0.05874 -3.09295 -2.10067 1.03082 2.13562 -1.01607 3.13316 -0.01946 0.00159 3.13215 3.12946 -0.02142 -0.01729 3.11503 0.00194 3.13866 -3.12937 0.00735 -0.00837 3.13334 -3.14089 0.00082 -0.00151 3.13782 -3.13805 0.00128 0.00051 3.14069 -3.13884 0.00133 -0.00005 -0.00004 -0.00007 0.00008 -0.00007 -0.00007 -0.00007 -0.00003 0.00002 0.00001 0.00006 -0.00001 -0.00004 0.00001 0.00002 -0.00009 0.00001 -0.00001 0.00001 -0.00006 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00004 -0.00010 0.00000 -0.00006 -0.00003 0.00006 0.00005 0.00001 0.00007 0.00010 -0.00003 0.00015 0.00001 -0.00006 -0.00005 0.00002 0.00002 0.00005 -0.00006 -0.00007 0.00000 0.00004 -0.00001 -0.00002 -0.00009 0.00007 -0.00015 -0.00001 -0.00013 0.00004 0.00008 -0.00010 -0.00008 0.00017 -0.00010 0.00013 -0.00001 -0.00022 0.00004 0.00018 0.00000 -0.00006 0.00005 -0.00006 0.00005 0.00001 -0.00010 0.00007 0.00003 -0.00005 -0.00001 0.00006 0.00001 -0.00006 0.00004 -0.00003 -0.00008 0.00012 -0.00005 0.00008 -0.00003 0.00010 -0.00008 -0.00003 0.00058 0.00088 -0.00055 -0.00037 -0.00239 -0.00266 -0.00261 -0.00110 -0.00136 -0.00131 0.00088 0.00067 -0.00044 -0.00064 -0.00058 -0.00070 0.00077 0.00065 -0.00007 0.00013 0.00003 0.00024 0.00029 0.00024 0.00019 0.00014 0.00155 0.00148 0.00179 0.00173 0.00178 0.00172 0.00065 0.00027 0.00072 0.00033 -0.00028 -0.00033 -0.00015 -0.00021 -0.00087 -0.00032 -0.00051 0.00004 -0.00025 -0.00020 -0.00020 -0.00015 0.00052 0.00043 -0.00005 -0.00014 0.00003 -0.00020 0.00012 -0.00011 0.00001 -0.00007 -0.00009 0.00015 0.00000 -0.00001 -0.00024 -0.00013 0.00004 -0.00003 0.00007 -0.00001 -0.00021 0.00004 0.00006 -0.00025 0.00001 -0.00006 0.00001 -0.00014 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00022 -0.00022 0.00013 0.00011 -0.00004 -0.00004 0.00009 -0.00007 -0.00023 0.00009 -0.00002 0.00031 -0.00008 0.00007 0.00004 -0.00010 -0.00008 0.00010 -0.00002 -0.00013 0.00014 -0.00001 0.00013 -0.00012 0.00000 -0.00008 0.00001 0.00006 -0.00007 0.00005 0.00002 0.00000 -0.00026 0.00026 0.00007 0.00014 -0.00021 -0.00017 0.00017 0.00000 0.00023 0.00015 -0.00008 0.00006 0.00115 0.00090 0.00074 0.00094 0.00070 0.00054 -0.00014 -0.00027 0.00007 -0.00006 0.00038 0.00055 0.00018 0.00034 -0.00032 -0.00019 0.00010 0.00023 0.00028 0.00029 -0.00015 -0.00014 0.00023 0.00022 0.00059 0.00058 0.00051 0.00050 0.00056 0.00067 0.00057 0.00068 0.00021 -0.00006 0.00004 -0.00023 -0.00017 -0.00009 -0.00027 -0.00019 -0.00040 -0.00041 -0.00013 -0.00014 0.00012 0.00004 0.00004 -0.00004 -0.00002 -0.00020 0.00005 -0.00013 -0.00006 -0.00011 -0.00019 0.00015 -0.00006 -0.00004 -0.00018 -0.00008 0.00005 0.00004 0.00017 -0.00004 -0.00007 0.00005 0.00000 -0.00030 0.00003 -0.00004 0.00007 -0.00021 -0.00003 -0.00001 0.00006 -0.00002 -0.00001 0.00013 -0.00014 -0.00001 0.00011 -0.00017 0.00000 0.00018 -0.00017 -0.00031 0.00027 -0.00012 0.00044 -0.00008 -0.00015 0.00008 0.00008 -0.00008 0.00004 0.00003 -0.00019 0.00019 0.00000 0.00003 -0.00005 0.00002 -0.00013 0.00000 0.00012 -0.00006 -0.00001 0.00006 -0.00003 -0.00034 0.00037 0.00002 0.00022 -0.00024 -0.00006 0.00010 -0.00003 0.00082 0.00103 -0.00063 -0.00031 -0.00125 -0.00175 -0.00186 -0.00016 -0.00066 -0.00077 0.00073 0.00040 -0.00037 -0.00070 -0.00020 -0.00015 0.00094 0.00099 -0.00039 -0.00006 0.00014 0.00047 0.00057 0.00053 0.00004 0.00000 0.00178 0.00170 0.00238 0.00231 0.00229 0.00222 0.00122 0.00094 0.00129 0.00101 -0.00007 -0.00040 -0.00012 -0.00044 -0.00103 -0.00041 -0.00078 -0.00015 -0.00065 -0.00061 -0.00033 -0.00029 0.00064 0.00047 -0.00001 -0.00017 0.00000 -0.00040 0.00016 -0.00024 2.63405 2.68787 2.63915 2.39085 2.38283 2.37745 2.77225 2.68531 2.63505 2.65069 2.70443 1.93773 2.91869 2.09107 2.08869 2.76399 2.58656 2.06260 2.63624 2.76928 2.71773 2.05578 2.62773 2.05545 2.05385 1.85721 2.05087 2.10739 2.12360 2.25451 2.01071 2.01793 1.96335 1.93373 1.86862 1.91190 1.91397 1.86945 2.13567 2.12319 2.02428 2.14567 2.15023 1.98723 2.12274 2.04655 2.11388 2.06348 1.90350 2.31616 2.09287 2.05221 2.13806 2.11824 2.22545 1.93950 1.87280 2.18079 2.22959 1.86582 2.21682 2.20054 1.92544 2.02088 2.33687 3.13221 -0.00059 0.00003 -3.14010 1.97722 -2.15935 -0.12649 -1.11017 1.03645 3.06932 0.02656 -3.12567 3.11340 -0.03883 3.12786 -0.00873 0.04277 -3.09382 -3.13419 0.01807 -0.00223 -3.13315 -3.14096 0.00049 0.01030 -3.13144 0.06052 -3.09125 -2.09829 1.03313 2.13792 -1.01385 3.13437 -0.01852 0.00288 3.13316 3.12939 -0.02181 -0.01740 3.11458 0.00091 3.13825 -3.13015 0.00720 -0.00903 3.13273 -3.14122 0.00053 -0.00087 3.13830 -3.13806 0.00111 0.00052 3.14029 -3.13868 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000026 0.006505 0.001608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.851156e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 11 11 12 13 15 15 16 16 17 13 12 17 9 10 14 8 10 11 10 14 21 9 18 19 12 13 20 15 14 16 22 17 23 24 1.3939 1.4224 1.3967 1.2651 1.261 1.2581 1.4671 1.421 1.3944 1.4027 1.431 1.0254 1.5445 1.1065 1.1053 1.4628 1.3687 1.0915 1.395 1.4656 1.4382 1.0879 1.3905 1.0877 1.0869 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 8 8 10 10 10 14 6 6 6 9 9 18 3 3 8 4 4 6 6 6 13 2 2 9 1 1 11 5 5 7 12 12 16 15 15 17 2 2 16 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 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 17 10 11 11 14 21 21 9 18 19 18 19 19 8 12 12 6 7 7 13 20 20 9 15 15 11 14 14 7 13 13 16 22 22 17 23 23 16 24 24 106.403 117.5147 120.7454 121.6675 129.1838 115.2052 115.6087 112.5012 110.812 107.049 109.5503 109.6374 107.1165 122.3734 121.6456 115.9784 122.9422 123.1968 113.8582 121.6346 117.2479 121.1169 118.227 109.0654 132.7052 119.9202 117.5829 122.4948 121.3694 127.509 111.1216 107.3056 124.9692 127.7245 106.9027 127.0014 126.0957 110.3231 115.7821 133.8947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 17 17 12 12 10 10 10 11 11 11 8 8 11 11 8 8 10 10 14 14 21 21 10 10 21 21 6 6 18 18 19 19 3 3 8 8 6 6 20 20 2 2 9 9 1 1 11 11 12 12 22 22 15 15 23 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 12 12 17 17 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 14 14 14 14 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 9 15 16 24 9 18 19 9 18 19 4 7 4 7 13 20 13 20 4 6 4 6 5 13 5 13 3 12 3 12 3 12 2 15 2 15 1 14 1 14 16 22 16 22 5 7 5 7 17 23 17 23 2 24 2 179.4157 -0.0931 0.0378 -179.8972 113.3577 -123.6213 -7.1405 -63.5987 59.4223 175.9031 1.4796 -179.1107 178.4061 -2.1842 179.2246 -0.4913 2.3963 -177.3195 -179.5532 1.0388 -0.1354 -179.5434 -179.9964 -0.0027 0.5877 -179.4185 3.3658 -177.2131 -120.3593 59.0618 122.3621 -58.2168 179.5167 -1.1151 0.091 179.4592 179.3046 -1.227 -0.9905 178.4779 0.1113 179.832 -179.2997 0.421 -0.4797 179.527 -179.9598 0.0469 -0.0865 179.784 -179.7971 0.0734 0.0295 179.9482 -179.8426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.11640319999987 AuxInfo=1/0/N:16,15,17,11,8,13,9,12,14,10,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24FOO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s3s8;s4s6s7;s6;s2s9;s1s11;s5s7s13;s12;s15;s2s16;s8;s8;s11;s7;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.432436 0.000000 4.605651 3.571274 0.000000 5.377106 4.327745 4.623404 0.000000 2.815863 8.079043 6.120572 4.585182 0.000000 3.605739 4.118495 2.844243 2.313531 4.085723 0.000000 3.619666 6.076982 4.923307 2.309555 2.275631 2.412363 0.000000 4.830153 2.750038 2.409284 2.765022 5.563306 1.478492 3.760625 0.000000 5.190804 2.447991 1.210488 3.903671 6.320448 2.504603 4.737530 1.530949 0.000000 4.161876 4.699039 4.051801 1.215411 3.594671 1.437336 1.410399 2.494083 3.599679 0.000000 2.330358 5.137612 2.812908 3.586901 3.640131 1.402984 2.796065 2.499829 3.036966 2.484054 0.000000 6.651140 1.413268 2.346639 4.591658 7.642925 3.770439 5.886083 2.530471 1.466148 4.628839 4.485876 0.000000 1.331887 6.378364 3.972034 4.045403 2.422396 2.382814 2.415128 3.738002 4.308290 2.830304 1.357734 5.744212 0.000000 2.361350 6.907599 5.005089 3.648576 1.205762 2.883714 1.444585 4.361983 5.141478 2.541643 2.504061 6.470997 1.466227 0.000000 7.629068 2.286027 3.061550 5.851577 8.760435 5.046268 7.100019 3.884688 2.614277 5.899982 5.614217 1.378020 6.837013 7.618208 0.000000 8.873963 2.276941 4.395711 6.358323 9.792915 5.971573 7.945359 4.684222 3.715418 6.652851 6.742479 2.260154 7.982147 8.643003 1.436261 0.000000 8.726438 1.388769 4.577259 5.540701 9.390132 5.482191 7.376101 4.128757 3.601366 6.009179 6.463734 2.230765 7.704388 8.231827 2.255682 1.374607 0.000000 5.087422 3.081947 2.947124 3.494713 6.062541 2.139807 4.397555 1.117748 2.167084 3.216089 2.859199 3.003446 4.121673 4.876296 4.305698 5.023443 4.407614 0.000000 5.715137 2.303757 3.275869 2.254290 5.995498 2.130345 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13093 0.86135 1.02600 0.90669 1.33171 1.23804 1.37488 0.42735 0.37500 0.46942 1.13240 0.85924 0.95970 0.89282 1.08384 1.15666 1.18206 0.23523 0.36322 0.36468 1.13245 0.85921 0.97482 0.84665 1.28694 1.02001 1.09781 0.38662 0.27721 0.28922 1.13243 0.85927 0.96984 0.83434 1.20376 1.14561 1.07019 0.35601 0.29121 0.36590 1.13244 0.85921 0.97459 0.83407 1.07708 1.28974 1.04398 0.21170 0.41330 0.35094 1.15917 0.83114 0.82301 0.69704 0.97383 0.96441 1.14806 0.13663 0.06929 0.38966 1.15924 0.83104 0.83222 0.73530 0.97343 0.99537 1.13311 0.11083 0.22520 0.42877 1.17423 0.81419 0.72622 0.70669 0.76429 0.98666 0.91339 0.04512 0.22716 0.13293 1.17451 0.81381 0.79333 0.29865 0.91551 0.77790 0.82356 0.06907 0.10090 0.08596 1.17441 0.81442 0.79246 0.11482 0.85904 0.85777 0.80798 0.10274 0.11898 0.13767 1.17435 0.81419 0.76253 0.46950 0.90933 0.89695 0.79804 0.01382 0.11427 0.19294 1.17441 0.81385 0.77206 0.37844 0.94062 0.81073 0.80497 -0.07802 0.10052 0.04656 1.17423 0.81411 0.76428 0.31290 0.89033 0.78838 0.90288 -0.01513 0.02199 0.18908 1.17445 0.81406 0.79355 0.20634 0.86574 0.88530 0.78184 0.07207 0.13903 0.15277 1.17435 0.81412 0.75782 0.53151 0.88637 0.84913 0.89510 0.03067 0.20416 0.19569 1.17434 0.81421 0.75738 0.47633 0.94598 0.83398 0.86290 0.16190 0.13321 0.09335 1.17447 0.81406 0.78214 0.45014 0.72654 0.89432 0.92482 0.05345 0.17949 0.15287 0.50163 0.23320 0.48686 0.19990 0.49688 0.20500 0.47692 0.15982 0.51064 0.19796 0.51348 0.21343 0.51569 0.20657 -7.9526 0.3675 -1.7537 8.1519 -94.8922 -100.0161 -95.5826 -2.5039 -6.2891 -3.9147 1.9381 -3.1858 1.2477 -2.5039 -6.2891 -3.9147 -275.2134 -2.2829 6.3989 8.5845 -31.1406 -17.0786 -7.2018 1.4318 1.9844 -13.0456 -5304.1591 -799.4576 -337.9343 103.2078 -224.1895 9.8194 -155.9488 -25.3228 -130.0861 -977.5002 -901.3956 -196.7195 32.8479 -7.7246 15.0696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.11640319999987 AuxInfo=1/0/N:16,15,17,11,8,13,9,12,14,10,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24FOO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s3s8;s4s6s7;s6;s2s9;s1s11;s5s7s13;s12;s15;s2s16;s8;s8;s11;s7;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.430754 0.000000 4.808370 3.642276 0.000000 5.513806 4.919634 4.298790 0.000000 2.886822 8.409711 5.992957 4.688478 0.000000 3.681223 4.275817 2.799029 2.357598 4.143852 0.000000 3.675047 6.436011 4.608941 2.344000 2.346296 2.366278 0.000000 4.878134 2.815364 2.465475 2.795264 5.610489 1.467109 3.712803 0.000000 5.299154 2.476142 1.265105 3.835838 6.357135 2.504479 4.648488 1.544537 0.000000 4.252872 5.091502 3.769266 1.260974 3.675001 1.421044 1.402666 2.469424 3.524230 0.000000 2.391588 5.122482 2.986711 3.619090 3.665462 1.394385 2.722524 2.487640 3.103273 2.458493 0.000000 6.679187 1.422419 2.383730 4.807408 7.802298 3.830354 5.995612 2.550437 1.462802 4.761922 4.489006 0.000000 1.393910 6.463092 4.040287 4.120026 2.444595 2.412425 2.388969 3.752231 4.367111 2.859089 1.368731 5.795013 0.000000 2.445942 7.155497 4.859343 3.697004 1.258112 2.887946 1.431032 4.354844 5.133121 2.559636 2.485267 6.569496 1.465551 0.000000 7.660436 2.294694 3.073190 6.045554 8.918262 5.108667 7.204129 3.917339 2.617979 6.022677 5.634288 1.395001 6.894786 7.717503 0.000000 8.863506 2.287626 4.422747 6.802981 10.079545 6.092143 8.230413 4.738433 3.730469 6.950855 6.738326 2.282103 8.054249 8.849797 1.438181 0.000000 8.705818 1.396679 4.640770 6.195307 9.772145 5.652117 7.797629 4.200316 3.633631 6.447321 6.447600 2.257437 7.795480 8.520037 2.272604 1.390501 0.000000 5.077186 2.740359 3.174055 3.587743 6.111531 2.128470 4.376658 1.106521 2.180322 3.230450 2.804590 2.817369 4.103452 4.870692 4.165879 4.790638 4.086612 0.000000 5.735519 2.728107 3.184589 2.249103 6.012362 2.079642 3.852245 1.105283 2.180522 2.460309 3.368845 2.812080 4.491570 4.796890 4.157361 4.775479 4.069572 1.779311 0.000000 2.642352 4.883438 2.805515 4.481623 4.581262 2.128221 3.813128 2.660069 2.946313 3.423383 1.091500 4.189068 2.146840 3.479886 5.224713 6.323316 6.118502 2.703639 3.716402 0.000000 4.509975 7.131273 5.444109 2.532965 2.533594 3.284705 1.025424 4.519686 5.465418 2.060103 3.747860 6.753790 3.320158 2.089939 7.948212 8.933737 8.469106 5.215699 4.463002 4.838214 0.000000 7.659405 3.341413 3.015106 6.532693 9.002604 5.487421 7.462829 4.497376 3.016209 6.404015 5.844549 2.206599 7.006591 7.858639 1.087879 2.272983 3.330256 4.857652 4.850976 5.399873 8.214772 0.000000 9.840835 3.335025 5.338392 7.836546 11.110251 7.161736 9.281579 5.822314 4.760205 8.010747 7.771935 3.336344 9.076868 9.889686 2.265923 1.087710 2.213300 5.863012 5.845651 7.316071 9.973766 2.758451 0.000000 9.477277 2.110088 5.635999 6.687775 10.465455 6.327501 8.425098 4.862266 4.549276 7.046685 7.187733 3.263184 8.535374 9.213100 3.350714 2.282628 1.086857 4.615897 4.596200 6.888533 9.051605 4.392193 2.786510 0.000000 1.1993581 0.2144918 0.1935079 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35889 LenC2= 5898 LenP2D= 19811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.81D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -894.091061975544 -893.664519828159 0.426542147384 -894.137097463154 -0.472577634995 -894.408070854955 -0.270973391800 -894.412968743130 -0.004897888175 -894.422164429643 -0.009195686513 -894.422893912725 -0.000729483082 -894.423006269308 -0.000112356583 -894.423040396161 -0.000034126853 -894.423042881045 -0.000002484884 -894.423062798865 -0.000019917820 -894.423062379957 0.000000418908 -894.423063012917 -0.000000632960 -894.423063026567 -0.000000013650 -894.423063038827 -0.000000012260 -894.423063039943 -0.000000001116 -894.423063040032 -0.000000000089 -894.423063040013 0.000000000018 -894.423063040032 -0.000000000018 -894.423063040 19 8.913561261779e+02 -4.397204880691e+03 1.461010241312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.12878009e+00 1.44573203e-01 -6.89957330e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.029731924 0.043879602 0.017841973 -0.001183922 0.001380543 0.002363350 0.028600421 0.050894158 0.057191697 -0.035462857 -0.053635987 -0.019814542 0.077952828 -0.005040864 0.022382901 -0.000140631 0.002842945 0.003380873 -0.014111018 0.015942501 -0.000742672 0.002574252 -0.016543113 -0.015696444 -0.032175008 -0.043814722 -0.047100323 0.028321985 0.041339844 0.013861104 -0.012431457 -0.005358968 -0.008363813 0.016871215 0.000255315 -0.005493678 -0.010934897 -0.028995169 -0.008716917 -0.069957747 -0.009665928 -0.022655006 -0.009497327 -0.000153701 0.002204381 0.000808390 0.005505902 0.006756982 0.001925971 -0.006002591 -0.008768170 0.000789939 -0.001375775 0.004831887 0.010023236 0.013076143 0.005836317 0.006320257 -0.007364108 -0.000584759 -0.002157062 0.006894349 0.000463571 0.002564088 0.004526938 0.004820565 -0.009102830 -0.001434714 0.001667456 -0.009329749 -0.007152597 -0.005666734 0.077952828 0.022974202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.443756898136 -894.443827792826 -0.000070894691 -894.443827362632 0.000000430194 -894.443796765980 0.000030596653 -894.443795075012 0.000001690968 -894.443797211056 -0.000002136044 -894.443797180914 0.000000030142 -894.443797219340 -0.000000038426 -894.443797219906 -0.000000000567 -894.443797220288 -0.000000000382 -894.443797220297 -0.000000000008 -894.443797220277 0.000000000020 -894.443797220 12 8.905773186913e+02 -4.369617220639e+03 1.447593052926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 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 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 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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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13100 0.86130 1.02906 0.91596 1.35779 1.15925 1.39690 0.45543 0.36556 0.49249 1.13240 0.85926 0.95825 0.89695 1.05983 1.20258 1.15483 0.21015 0.43164 0.32708 1.13257 0.85911 0.97926 0.87525 1.28890 0.98742 1.08047 0.39594 0.33508 0.26085 1.13252 0.85918 0.97393 0.85767 1.22559 1.08018 1.07468 0.39285 0.26818 0.39279 1.13256 0.85912 0.97927 0.85886 1.02855 1.31276 1.02451 0.21738 0.44194 0.36382 1.15915 0.83113 0.82463 0.68573 0.97460 0.96570 1.15827 0.11414 0.04531 0.40136 1.15920 0.83107 0.83201 0.72718 0.97447 0.99909 1.14111 0.09985 0.19465 0.44529 1.17423 0.81416 0.72993 0.69525 0.75180 0.99785 0.92286 0.03126 0.22739 0.12880 1.17458 0.81386 0.78999 0.32845 0.91147 0.72000 0.84978 0.06480 0.15253 0.05370 1.17444 0.81443 0.79288 0.11847 0.84821 0.85981 0.79794 0.12373 0.09249 0.15041 1.17433 0.81421 0.76417 0.44798 0.93166 0.87820 0.79868 0.02329 0.09455 0.21234 1.17443 0.81388 0.77068 0.38981 0.92971 0.86288 0.75292 -0.10685 0.20020 -0.02237 1.17433 0.81414 0.76239 0.34735 0.89911 0.73873 0.90201 -0.02818 0.01375 0.19951 1.17450 0.81411 0.79154 0.22826 0.86779 0.86681 0.77187 0.05711 0.14660 0.16746 1.17439 0.81413 0.75829 0.54035 0.88711 0.78631 0.94019 0.02368 0.21453 0.18855 1.17437 0.81423 0.75704 0.48631 0.94530 0.80770 0.87461 0.14457 0.21837 0.02029 1.17450 0.81409 0.78081 0.46199 0.72237 0.83969 0.96421 0.04687 0.20656 0.13079 0.50526 0.22127 0.49503 0.19419 0.50612 0.21178 0.48004 0.15091 0.50611 0.20485 0.50804 0.22474 0.50793 0.21934 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 F O O O O N N C C C C C C C C C C H H H H H H H -0.164734 -0.232957 -0.194838 -0.257581 -0.218766 -0.160013 -0.403919 -0.473520 0.140844 0.227190 -0.139417 0.234711 0.176857 0.113955 -0.327532 -0.242790 -0.141885 0.273460 0.310786 0.282100 0.369049 0.289048 0.267218 0.272732 0.00000 -3.39681388e+00 2.83266579e-01 -9.71790039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6338 0.7200 -2.4700 9.0090 -94.4883 -103.2106 -95.6297 -7.7928 -2.7015 -2.9620 3.2879 -5.4344 2.1465 -7.7928 -2.7015 -2.9620 -311.7922 11.2911 0.6459 6.8035 -34.0602 -19.8390 -12.0864 -0.2292 5.7037 -12.6064 -5515.5578 -807.3473 -355.8143 -93.0361 -78.0773 7.1973 -117.3906 1.8707 -89.4398 -1065.5127 -901.9485 -188.8111 20.0406 -1.3793 14.6913 0 -894.4437972 5.232E-9 4.875E-5 2.4445009,-4.0403586,1.5958577,-5.7937618,-2.0085278,-2.2021603 C01 [X(C10H7F1N2O4)] -3.3968139 0.2832666 -0.97179 @ -0.000028243 -0.000042321 -0.000009235 -0.000068786 -0.000080012 0.000109598 0.000042254 0.000013005 0.000069007 0.000021626 0.000068235 0.000009144 -0.000065933 -0.000001642 -0.000018462 -0.000015602 -0.000015120 -0.000055781 0.000020092 -0.000078968 0.000016880 0.000025712 -0.000040493 0.000088704 -0.000087362 0.000030848 -0.000106492 -0.000066364 -0.000045394 0.000018588 -0.000048453 0.000065534 0.000005644 0.000116261 0.000065749 -0.000059569 0.000066696 -0.000038042 -0.000009468 0.000046456 0.000119795 0.000019733 -0.000082263 -0.000065862 0.000032397 0.000026475 0.000047567 0.000029310 0.000058922 0.000019976 -0.000072029 0.000012290 -0.000000141 -0.000014467 -0.000006291 -0.000010803 -0.000032166 0.000014318 -0.000003992 0.000009165 -0.000017171 0.000004415 -0.000003368 0.000044268 -0.000006700 -0.000005455 -0.000002952 -0.000002482 -0.000030762 -0.000005951 -0.000003153 0.000009085 231.11640319999987 AuxInfo=1/0/N:16,15,17,11,8,13,9,12,14,10,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24FOO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s3s8;s4s6s7;s6;s2s9;s1s11;s5s7s13;s12;s15;s2s16;s8;s8;s11;s7;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000296593 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H7FN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.11640319999987 0 1 AuxInfo=1/0/N:16,15,17,11,8,13,9,12,14,10,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24FOO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s3s8;s4s6s7;s6;s2s9;s1s11;s5s7s13;s12;s15;s2s16;s8;s8;s11;s7;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13836.inp" -scrdir="/scratch/" chk=000296593-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 000296593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000055 0.029495 0.010643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.313623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.0030757847 184 436 184 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.11640319999987 AuxInfo=1/0/N:16,15,17,11,8,13,9,12,14,10,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24FOO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s3s8;s4s6s7;s6;s2s9;s1s11;s5s7s13;s12;s15;s2s16;s8;s8;s11;s7;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.430754 0.000000 4.808370 3.642276 0.000000 5.513805 4.919634 4.298790 0.000000 2.886821 8.409711 5.992957 4.688478 0.000000 3.681224 4.275817 2.799029 2.357597 4.143852 0.000000 3.675047 6.436010 4.608941 2.344000 2.346296 2.366278 0.000000 4.878134 2.815364 2.465474 2.795265 5.610490 1.467109 3.712804 0.000000 5.299153 2.476142 1.265105 3.835838 6.357135 2.504479 4.648487 1.544537 0.000000 4.252872 5.091502 3.769266 1.260973 3.675002 1.421044 1.402666 2.469425 3.524230 0.000000 2.391588 5.122482 2.986711 3.619090 3.665462 1.394385 2.722523 2.487640 3.103273 2.458494 0.000000 6.679187 1.422418 2.383730 4.807408 7.802298 3.830354 5.995611 2.550436 1.462802 4.761921 4.489006 0.000000 1.393909 6.463092 4.040287 4.120026 2.444595 2.412425 2.388969 3.752232 4.367111 2.859090 1.368732 5.795013 0.000000 2.445941 7.155496 4.859344 3.697003 1.258112 2.887946 1.431032 4.354844 5.133120 2.559636 2.485266 6.569495 1.465551 0.000000 7.660436 2.294694 3.073190 6.045554 8.918262 5.108666 7.204129 3.917339 2.617978 6.022677 5.634288 1.395001 6.894786 7.717502 0.000000 8.863506 2.287626 4.422746 6.802981 10.079545 6.092142 8.230412 4.738432 3.730469 6.950854 6.738326 2.282103 8.054248 8.849796 1.438181 0.000000 8.705818 1.396680 4.640770 6.195307 9.772145 5.652117 7.797629 4.200316 3.633632 6.447321 6.447600 2.257437 7.795480 8.520037 2.272604 1.390501 0.000000 5.077186 2.740359 3.174055 3.587743 6.111532 2.128470 4.376658 1.106520 2.180322 3.230450 2.804590 2.817368 4.103452 4.870692 4.165879 4.790637 4.086611 0.000000 5.735519 2.728106 3.184589 2.249103 6.012363 2.079642 3.852246 1.105283 2.180522 2.460310 3.368845 2.812079 4.491570 4.796890 4.157360 4.775478 4.069571 1.779310 0.000000 2.642351 4.883438 2.805516 4.481623 4.581262 2.128221 3.813128 2.660069 2.946313 3.423383 1.091500 4.189068 2.146840 3.479886 5.224713 6.323315 6.118502 2.703639 3.716402 0.000000 4.509975 7.131273 5.444109 2.532964 2.533595 3.284705 1.025424 4.519686 5.465418 2.060103 3.747860 6.753790 3.320158 2.089939 7.948212 8.933737 8.469106 5.215699 4.463002 4.838214 0.000000 7.659405 3.341413 3.015106 6.532694 9.002605 5.487421 7.462829 4.497377 3.016209 6.404016 5.844549 2.206600 7.006592 7.858639 1.087879 2.272983 3.330257 4.857652 4.850976 5.399874 8.214773 0.000000 9.840836 3.335025 5.338392 7.836546 11.110251 7.161736 9.281579 5.822314 4.760205 8.010747 7.771935 3.336344 9.076869 9.889686 2.265924 1.087710 2.213300 5.863012 5.845650 7.316072 9.973766 2.758451 0.000000 9.477276 2.110088 5.635998 6.687775 10.465454 6.327501 8.425097 4.862265 4.549276 7.046685 7.187732 3.263184 8.535373 9.213100 3.350714 2.282628 1.086856 4.615896 4.596199 6.888532 9.051605 4.392193 2.786510 0.000000 C10H7FN2O4 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 0 231.11640319999987 AuxInfo=1/0/N:16,15,17,11,8,13,9,12,14,10,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:24FOO1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6;s3s8;s4s6s7;s6;s2s9;s1s11;s5s7s13;s12;s15;s2s16;s8;s8;s11;s7;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1993582 0.2144918 0.1935079 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= 6786 NPrTT= 35889 LenC2= 5898 LenP2D= 19811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.81D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -894.094221339991 -893.481791460939 0.612429879052 -894.029349494532 -0.547558033593 -894.436131997630 -0.406782503098 -894.429954761093 0.006177236537 -894.442259180514 -0.012304419422 -894.443745827758 -0.001486647243 -894.443830727050 -0.000084899292 -894.443839481169 -0.000008754120 -894.443815261865 0.000024219304 -894.443813638315 0.000001623550 -894.443815562300 -0.000001923984 -894.443815569160 -0.000000006860 -894.443815589255 -0.000000020095 -894.443815591231 -0.000000001976 -894.443815591468 -0.000000000237 -894.443815591507 -0.000000000039 -894.443815591509 -0.000000000003 -894.443815592 18 8.905772017738e+02 -4.369617116409e+03 1.447593023259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021833. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.00D-14 1.33D-09 XBig12= 6.17D+02 1.49D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.00D-14 1.33D-09 XBig12= 2.82D+02 4.20D+00. 72 vectors produced by pass 2 Test12= 1.00D-14 1.33D-09 XBig12= 9.45D-01 9.12D-02. 72 vectors produced by pass 3 Test12= 1.00D-14 1.33D-09 XBig12= 8.25D-04 3.49D-03. 66 vectors produced by pass 4 Test12= 1.00D-14 1.33D-09 XBig12= 3.77D-07 7.03D-05. 18 vectors produced by pass 5 Test12= 1.00D-14 1.33D-09 XBig12= 4.62D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 1.00D-14 1.33D-09 XBig12= 1.33D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.465 12.039 113.438 -13.956 -7.618 81.072 439.940 59.863 238.901 -50.297 -32.926 158.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1106.800S 2018-04-22T11:30:22.000+02:00 -24.29242 -18.87260 -18.78722 -18.76661 -18.76123 -14.09364 -14.06895 -10.06432 -10.03566 -10.02808 -10.00968 -10.00073 -9.99722 -9.98941 -9.97702 -9.95450 -9.95087 -1.12397 -1.06085 -1.00583 -0.98312 -0.97123 -0.92051 -0.87154 -0.77375 -0.75970 -0.74043 -0.69867 -0.65266 -0.62444 -0.59231 -0.58079 -0.54947 -0.53578 -0.52160 -0.49634 -0.47894 -0.46906 -0.45792 -0.44526 -0.43770 -0.43745 -0.41712 -0.40656 -0.40063 -0.39724 -0.38974 -0.38608 -0.37782 -0.36558 -0.35727 -0.35089 -0.33936 -0.31798 -0.29141 -0.25951 -0.25773 -0.25141 -0.24428 -0.22968 -0.21819 -0.12752 -0.09104 -0.04996 -0.04480 0.00708 0.00923 0.03564 0.04637 0.06352 0.07438 0.08230 0.08822 0.09222 0.09877 0.11033 0.12036 0.12307 0.12557 0.14860 0.17157 0.17856 0.18705 0.20314 0.21213 0.21523 0.23017 0.23915 0.24368 0.24901 0.25628 0.26278 0.27198 0.27787 0.29264 0.29700 0.30152 0.31594 0.32032 0.32574 0.32860 0.33386 0.34124 0.35109 0.35807 0.36527 0.36839 0.39310 0.39738 0.41895 0.42461 0.44356 0.44513 0.44843 0.47989 0.49260 0.49662 0.50421 0.52327 0.55083 0.55595 0.57014 0.58556 0.58962 0.61021 0.64549 0.67812 0.68727 0.70443 0.71113 0.74292 0.75074 0.76012 0.77859 0.78750 0.79983 0.80451 0.83492 0.84928 0.85579 0.88565 0.88639 0.89637 0.90976 0.91857 0.92671 0.95452 0.97077 0.98150 1.00021 1.04782 1.07061 1.08382 1.09837 1.14107 1.15269 1.18055 1.22114 1.28713 1.33295 1.37399 1.44859 1.62383 1.66475 1.69035 1.69392 1.92999 22.25637 22.30587 22.36295 22.39214 22.50173 22.50983 22.56316 22.60946 22.62590 22.67961 31.42916 31.44670 41.45985 41.50797 41.52479 41.54250 52.97553 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 F O O O O N N C C C C C C C C C C H H H H H H H -0.164730 -0.232975 -0.194820 -0.257513 -0.218761 -0.159971 -0.403970 -0.473573 0.140851 0.227107 -0.139395 0.234742 0.176798 0.114026 -0.327573 -0.242832 -0.141861 0.273475 0.310838 0.282092 0.369047 0.289049 0.267219 0.272731 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 F O O O O N N C C C C C C C C C C -0.164730 -0.232975 -0.194820 -0.257513 -0.218761 -0.159971 -0.034923 0.110739 0.140851 0.227107 0.142697 0.234742 0.176798 0.114026 -0.038525 0.024387 0.130870 0.00000 3.40645128e+00 9.23273591e-02 -9.75000251e-01 2.23465383e+02 1.20388623e+01 1.13438291e+02 -1.39560902e+01 -7.61791844e+00 8.10718397e+01 -0.0012 -0.0007 0.0004 1.4963 4.1352 5.3926 21.6827 33.2073 48.1965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6570 33.1260 48.1883 84.4244 101.0092 127.7444 170.9680 175.4357 243.6914 274.8011 291.1219 308.3954 359.8950 378.5813 408.3330 445.0320 470.4187 511.0209 521.6204 586.2040 625.4408 649.6698 683.6435 685.2613 709.8061 753.5813 761.4152 765.7290 777.7326 846.3395 853.1564 862.7320 868.5829 873.1847 911.2202 961.4221 986.2278 1019.0875 1055.0764 1115.5494 1129.7761 1135.9440 1197.1838 1204.6251 1226.4952 1253.0907 1311.9431 1334.4300 1346.7854 1370.9604 1371.8985 1408.8950 1434.2288 1457.6011 1563.2061 1591.6007 1632.3553 1646.4216 1673.4878 3002.1052 3063.8452 3199.7840 3229.5686 3244.8308 3267.6770 3524.4073 7.8026 5.8874 8.0617 6.2919 9.6736 8.5917 8.3662 6.4326 6.0779 5.5063 5.5760 4.6549 7.0593 10.8722 4.1055 10.0918 8.9275 3.4704 7.7412 2.9896 5.0011 4.4721 2.3747 5.5254 8.6327 8.4149 1.2514 3.5647 2.9327 1.4476 2.8262 1.8672 3.7019 4.1705 1.3937 2.6119 2.8153 1.6267 3.3842 3.2727 5.1940 1.6890 2.2747 3.4150 1.5028 2.3814 2.5359 2.1590 1.9296 2.7864 1.7411 3.4121 1.2795 3.9601 6.8069 8.9597 5.7600 12.1903 6.5868 1.0611 1.0991 1.0945 1.0917 1.0994 1.1093 1.0770 0.0022 0.0038 0.0110 0.0264 0.0582 0.0826 0.1441 0.1166 0.2127 0.2450 0.2784 0.2608 0.5387 0.9181 0.4033 1.1776 1.1640 0.5340 1.2410 0.6053 1.1526 1.1121 0.6539 1.5287 2.5626 2.8155 0.4274 1.2315 1.0452 0.6109 1.2120 0.8188 1.6455 1.8735 0.6818 1.4224 1.6133 0.9954 2.2196 2.3996 3.9061 1.2841 1.9209 2.9197 1.3319 2.2032 2.5716 2.2652 2.0621 3.0856 1.9307 3.9905 1.5507 4.9572 9.8002 13.3724 9.0428 19.4691 10.8685 5.6346 6.0788 6.6025 6.7086 6.8199 6.9789 7.8822 0.3079 0.7533 0.1813 6.1274 1.1196 2.1076 7.4374 2.6535 0.4499 3.5156 18.7499 1.9124 0.6531 20.7363 11.3730 10.1537 6.8344 1.0620 31.2550 10.1290 1.8627 6.4655 10.7115 24.3290 1.8047 17.9460 84.1610 23.1474 111.1550 12.8979 13.8608 45.0214 8.9287 6.8854 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