Gaussian 09 GINC-KIMIK2064 CBGUSER 000211785 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 190.09259999999995 0 1 AuxInfo=1/0/N:13,9,12,10,8,14,11,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:23OO1O1O1NN2NC3CCC3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5;s5s6s7;s6s8;s9;s1s2s10;s9;s9;s10;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4802.inp" -scrdir="/scratch/" chk=000211785.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 000211785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 13 13 13 14 23 14 7 7 8 10 11 11 12 11 9 12 13 15 16 14 17 18 19 20 21 22 1.3679 0.9998 1.2051 1.2074 1.229 1.3936 1.4628 1.4218 1.3635 1.3736 1.4651 1.4843 1.4169 1.5263 1.1184 1.1138 1.5181 1.1368 1.1236 1.0795 1.0984 1.0979 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 10 11 3 3 4 5 5 9 8 8 8 13 13 15 5 5 5 14 14 17 5 5 6 6 6 8 9 9 9 20 20 21 1 1 2 1 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 23 10 11 11 12 4 11 11 9 12 12 13 15 16 15 16 16 14 17 18 17 18 18 6 7 7 8 19 19 20 21 22 21 22 22 2 10 10 112.9988 126.4241 106.6192 126.9523 106.3381 125.2072 118.7208 116.072 124.6653 106.0002 129.3316 112.2682 109.9161 109.2589 110.6301 109.8076 104.6791 111.8859 110.2698 110.1646 109.7155 108.7837 105.8315 110.3563 125.4693 124.1577 110.6829 121.8283 127.4888 111.5413 110.8787 112.2536 107.1573 107.411 107.3448 121.4317 108.2579 130.263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 10 10 11 11 8 8 8 11 11 11 8 8 10 10 12 12 11 11 3 3 4 4 5 5 5 12 12 12 5 5 9 9 8 8 8 15 15 15 16 16 16 5 5 17 17 18 18 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 10 9 12 9 12 14 17 18 14 17 18 6 7 6 7 5 7 8 19 5 6 5 6 13 15 16 13 15 16 6 19 6 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 -1.7453 -179.4818 0.407 179.8341 -178.874 0.553 -71.5155 166.0789 49.6281 107.6224 -14.7832 -131.2341 -0.5775 -179.136 -179.8536 1.5879 0.3483 178.9296 0.0113 -179.9919 -172.1384 9.4948 7.8525 -170.5143 -70.7404 52.8539 167.1901 109.9717 -126.4341 -12.0978 -0.3648 179.6387 179.026 -0.9706 -58.2404 -177.5814 62.3638 178.5654 59.2245 -60.8304 63.5165 -55.8245 -175.8793 -149.2668 33.2644 -26.5454 155.9858 88.7941 -88.6747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4893 LenP2D= 16961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.05D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00182 0.00411 0.00839 0.00971 0.01249 0.01419 0.01783 0.01929 0.02076 0.03933 0.04181 0.04397 0.04631 0.05250 0.05438 0.05504 0.05636 0.06520 0.09578 0.09702 0.09723 0.13162 0.13398 0.15431 0.15984 0.16023 0.16096 0.16127 0.19393 0.22155 0.23033 0.23921 0.24591 0.24741 0.24996 0.25193 0.25479 0.26293 0.29566 0.30615 0.30867 0.31538 0.31678 0.32157 0.32774 0.33822 0.33951 0.33984 0.34539 0.35676 0.36475 0.37077 0.41719 0.44648 0.47142 0.47896 0.49587 0.51832 0.61017 0.69424 0.96222 1.05688 RFO step: Lambda=-4.08596237D-08. 1 2 3 0.00108608 0.00000126 0.00000000 0.00000111 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.63108 1.88023 2.35055 2.42388 2.47415 2.64962 2.77006 2.65847 2.54274 2.61753 2.72948 2.84050 2.66490 2.93833 2.09296 2.08707 2.89382 2.07708 2.08427 2.05540 2.08569 2.08677 2.08882 1.92074 2.18460 1.85176 2.24444 1.83093 2.16698 2.07322 2.04298 2.17452 1.83837 2.26989 1.98415 1.93189 1.87397 1.91770 1.90134 1.84911 1.94970 1.93735 1.90385 1.88897 1.89222 1.89032 1.96008 2.15969 2.16341 1.94348 2.11481 2.22487 1.93185 1.92438 1.95441 1.89030 1.87763 1.88312 2.16796 1.90095 2.21359 -0.05161 3.12737 -0.08203 3.08741 3.12856 0.01481 -1.80480 2.36830 0.28675 1.25193 -0.85815 -2.93970 -0.01728 3.12035 -3.08669 0.05093 0.01183 -3.12579 -0.00185 3.13359 3.10177 -0.04424 -0.03695 3.10022 -1.37280 0.79539 2.80609 1.73372 -2.38128 -0.37059 -0.00845 3.13978 -3.12009 0.02813 -1.02099 -3.11222 1.07406 3.08636 0.99513 -1.10177 1.06784 -1.02339 -3.12029 -2.96410 0.21612 -0.82609 2.35413 1.22070 -1.88226 0.00008 0.00000 -0.00008 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00001 0.00001 -0.00006 -0.00003 -0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00014 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00010 -0.00004 0.00012 0.00003 0.00000 -0.00004 0.00004 0.00000 0.00005 -0.00004 0.00008 0.00001 -0.00003 -0.00008 0.00002 0.00000 0.00013 -0.00001 0.00005 -0.00007 -0.00015 0.00005 0.00001 0.00013 -0.00014 -0.00005 0.00007 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00017 0.00016 -0.00006 -0.00004 -0.00007 -0.00032 0.00023 -0.00001 -0.00006 -0.00005 -0.00014 -0.00045 -0.00044 -0.00053 0.00015 0.00038 0.00048 0.00071 -0.00021 -0.00045 0.00020 0.00020 0.00121 0.00147 0.00132 0.00158 0.00028 0.00024 0.00023 0.00060 0.00055 0.00054 -0.00012 -0.00012 -0.00038 -0.00038 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00110 -0.00108 -0.00108 -0.00105 -0.00114 -0.00111 0.00010 0.00000 -0.00007 0.00001 -0.00001 0.00007 -0.00005 -0.00002 -0.00001 0.00004 -0.00007 -0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00005 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00006 0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00007 -0.00005 -0.00002 0.00006 0.00000 -0.00002 0.00003 0.00002 -0.00009 0.00008 0.00005 -0.00008 0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00006 0.00006 0.00013 0.00006 -0.00011 -0.00023 0.00016 0.00003 -0.00037 -0.00032 -0.00039 -0.00070 -0.00065 -0.00071 -0.00003 0.00004 0.00025 0.00032 0.00002 -0.00005 0.00000 0.00011 0.00075 0.00083 0.00075 0.00083 0.00000 0.00007 0.00000 0.00016 0.00022 0.00016 -0.00002 -0.00013 -0.00015 -0.00027 -0.00001 -0.00002 -0.00006 -0.00006 -0.00006 -0.00010 0.00001 0.00001 -0.00003 -0.00054 -0.00060 -0.00060 -0.00067 -0.00057 -0.00064 0.00018 -0.00001 -0.00006 -0.00005 -0.00004 0.00006 -0.00009 0.00000 -0.00004 0.00003 0.00008 -0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00015 -0.00003 0.00014 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00009 0.00001 -0.00001 -0.00004 0.00000 -0.00006 0.00008 -0.00003 0.00011 -0.00007 -0.00017 0.00009 0.00002 0.00004 -0.00006 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00000 -0.00023 0.00023 0.00006 0.00002 -0.00018 -0.00056 0.00039 0.00001 -0.00044 -0.00038 -0.00053 -0.00115 -0.00109 -0.00124 0.00011 0.00042 0.00073 0.00103 -0.00019 -0.00050 0.00020 0.00031 0.00196 0.00230 0.00207 0.00240 0.00028 0.00030 0.00023 0.00076 0.00078 0.00070 -0.00014 -0.00025 -0.00054 -0.00065 -0.00005 -0.00004 -0.00007 -0.00010 -0.00009 -0.00012 0.00000 0.00000 -0.00002 -0.00164 -0.00168 -0.00168 -0.00172 -0.00171 -0.00175 2.63126 1.88022 2.35049 2.42383 2.47411 2.64967 2.76997 2.65847 2.54269 2.61756 2.72956 2.84049 2.66485 2.93834 2.09299 2.08707 2.89382 2.07708 2.08427 2.05540 2.08569 2.08676 2.08881 1.92071 2.18445 1.85173 2.24457 1.83093 2.16696 2.07321 2.04301 2.17450 1.83838 2.26991 1.98424 1.93190 1.87396 1.91766 1.90135 1.84905 1.94978 1.93732 1.90395 1.88889 1.89205 1.89040 1.96010 2.15973 2.16335 1.94348 2.11480 2.22489 1.93184 1.92437 1.95439 1.89031 1.87763 1.88316 2.16797 1.90072 2.21381 -0.05155 3.12739 -0.08221 3.08685 3.12895 0.01483 -1.80524 2.36792 0.28622 1.25078 -0.85924 -2.94094 -0.01716 3.12077 -3.08597 0.05196 0.01164 -3.12628 -0.00165 3.13390 3.10373 -0.04194 -0.03488 3.10263 -1.37251 0.79570 2.80632 1.73447 -2.38050 -0.36988 -0.00858 3.13953 -3.12063 0.02748 -1.02104 -3.11226 1.07399 3.08626 0.99504 -1.10189 1.06784 -1.02338 -3.12032 -2.96574 0.21444 -0.82777 2.35241 1.21899 -1.88402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.005562 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.901397e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 13 13 13 14 23 14 7 7 8 10 11 11 12 11 9 12 13 15 16 14 17 18 19 20 21 22 1.3923 0.995 1.2439 1.2827 1.3093 1.4021 1.4659 1.4068 1.3456 1.3851 1.4444 1.5031 1.4102 1.5549 1.1075 1.1044 1.5313 1.0991 1.1029 1.0877 1.1037 1.1043 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 8 8 10 11 3 3 4 5 5 9 8 8 8 13 13 15 5 5 5 14 14 17 5 5 6 6 6 8 9 9 9 20 20 21 1 1 2 1 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 23 10 11 11 12 4 11 11 9 12 12 13 15 16 15 16 16 14 17 18 17 18 18 6 7 7 8 19 19 20 21 22 21 22 22 2 10 10 110.0501 125.1682 106.0979 128.5967 104.9047 124.1588 118.7867 117.0543 124.5908 105.3311 130.0551 113.6832 110.6889 107.3707 109.8761 108.939 105.9465 111.7097 111.002 109.0825 108.2298 108.4162 108.3071 112.3042 123.741 123.9544 111.3532 121.1698 127.4759 110.6871 110.2587 111.9794 108.3061 107.5802 107.8949 124.2152 108.9163 126.8293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 10 10 11 11 8 8 8 11 11 11 8 8 10 10 12 12 11 11 3 3 4 4 5 5 5 12 12 12 5 5 9 9 8 8 8 15 15 15 16 16 16 5 5 17 17 18 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 14 14 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 2 10 9 12 9 12 14 17 18 14 17 18 6 7 6 7 5 7 8 19 5 6 5 6 13 15 16 13 15 16 6 19 6 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 -2.9571 179.1851 -4.6999 176.8953 179.2535 0.8487 -103.4077 135.6937 16.4297 71.7303 -49.1683 -168.4323 -0.9899 178.783 -176.8546 2.9183 0.6778 -179.0945 -0.106 179.5417 177.7183 -2.535 -2.1169 177.6298 -78.6554 45.5728 160.7771 99.3346 -136.4373 -21.233 -0.4839 179.896 -178.7682 1.6116 -58.4985 -178.317 61.5392 176.8354 57.0169 -63.1269 61.1828 -58.6357 -178.7795 -169.8304 12.3828 -47.3317 134.8815 69.941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.09259999999995 AuxInfo=1/0/N:13,9,12,10,8,14,11,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:23OO1O1O1NN2NC3CCC3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5;s5s6s7;s6s8;s9;s1s2s10;s9;s9;s10;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.245581 0.000000 5.662619 5.790904 0.000000 3.901202 4.656778 2.163243 0.000000 3.573628 2.946010 3.623638 2.835092 0.000000 5.622548 4.758800 2.817589 3.553382 2.286799 0.000000 4.587542 4.782806 1.207443 1.229044 2.566293 2.499796 0.000000 4.524663 3.238177 4.545551 4.168989 1.393559 2.295454 3.677691 0.000000 4.736072 3.156567 5.996576 5.367646 2.549133 3.741815 5.058804 1.484283 0.000000 2.340261 2.474196 4.345239 2.805008 1.462817 3.700378 3.151645 2.550022 3.106669 0.000000 4.452340 4.025075 2.303206 2.289104 1.421842 1.363478 1.465134 2.257665 3.696712 2.581109 0.000000 5.650905 4.365735 4.136962 4.459475 2.244545 1.373619 3.608452 1.416858 2.622288 3.671947 2.190802 0.000000 5.141796 4.060020 6.678370 5.781681 3.223867 4.613388 5.662164 2.499894 1.526259 3.418558 4.427880 3.608176 0.000000 1.367874 1.205111 5.179976 3.718030 2.469816 4.552733 4.075416 3.224536 3.424120 1.518090 3.543838 4.394548 4.028643 0.000000 4.098898 2.282863 6.325491 5.506218 2.833418 4.340758 5.335932 2.141234 1.118405 3.012807 4.091461 3.363217 2.187040 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13232 0.85942 0.95292 0.87388 1.24894 1.00070 1.21437 0.48142 0.20108 0.43535 1.13246 0.85921 0.97532 0.82998 1.03780 1.30270 1.07120 0.31120 0.44101 0.23450 1.13262 0.85888 0.98726 0.90983 1.06613 1.15921 1.11890 0.23970 0.32360 0.33899 1.13257 0.85897 0.97667 0.91497 1.36986 0.97027 1.01976 0.44500 0.23239 0.30551 1.15923 0.83098 0.83001 0.71801 0.97419 1.00820 1.09317 0.09547 0.17246 0.34072 1.15985 0.83026 0.89650 0.74888 1.04115 0.98861 0.86592 0.07491 0.17681 0.23130 1.15947 0.83060 0.89986 0.54030 1.00823 0.98973 0.99543 0.15044 0.11567 0.20851 1.17442 0.81407 0.76996 0.29205 0.89580 0.84727 0.81189 -0.17337 -0.04986 0.12290 1.17418 0.81423 0.71852 0.67340 0.85265 0.95697 0.89550 0.09584 0.23449 0.10716 1.17421 0.81419 0.72694 0.71900 1.00283 0.77413 0.89488 0.21905 0.05993 0.12401 1.17426 0.81438 0.77084 0.24453 0.78082 0.86636 0.91607 0.02692 0.14078 0.18102 1.17432 0.81418 0.75919 0.53690 0.83726 0.92875 0.85463 0.10314 0.20440 0.23273 1.17422 0.81436 0.72676 0.67839 0.92051 0.93022 0.86984 0.21476 0.22498 0.12220 1.17459 0.81404 0.81357 0.17916 0.76774 0.84668 0.85476 0.14248 0.07647 0.11050 0.49999 0.22498 0.50708 0.25929 0.47723 0.18881 0.49884 0.24384 0.51613 0.20572 0.51171 0.25271 0.51254 0.24945 0.51905 0.27420 0.46635 0.14536 6.3616 2.3492 -1.0619 6.8641 -90.3415 -74.8248 -83.0337 -6.8471 -3.4090 1.9810 -7.6082 7.9085 -0.3003 -6.8471 -3.4090 1.9810 26.6369 72.0059 10.2940 15.2529 5.6874 6.4048 -11.7433 -3.3414 18.5220 -16.8396 -1885.2219 -1045.5601 -338.3147 -111.1752 -49.6729 -62.3564 99.7421 -37.4585 39.9001 -543.0227 -360.8851 -283.9362 19.1516 0.7091 -28.7172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:13,9,12,10,8,14,11,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:23OO1O1O1NN2NC3CCC3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5;s5s6s7;s6s8;s9;s1s2s10;s9;s9;s10;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330948 0.000000 5.630031 4.668696 0.000000 3.516550 3.316929 2.290251 0.000000 3.673680 2.853942 3.653137 2.821602 0.000000 5.689876 4.278046 2.814033 3.605251 2.286142 0.000000 4.445215 3.628198 1.282662 1.309262 2.514473 2.463287 0.000000 4.711933 3.635826 4.578526 4.178387 1.402118 2.308625 3.638888 0.000000 5.012200 4.236723 6.049294 5.368985 2.572607 3.776354 5.033632 1.503129 0.000000 2.380320 2.485106 4.402174 2.759625 1.465853 3.705419 3.124578 2.546031 3.101617 0.000000 4.474867 3.365865 2.348562 2.349607 1.406800 1.345559 1.444380 2.244747 3.701594 2.588572 0.000000 5.792300 4.389048 4.148796 4.490099 2.236107 1.385136 3.567485 1.410203 2.641258 3.660698 2.165157 0.000000 5.593780 5.378993 6.757742 5.960049 3.355788 4.641547 5.730106 2.560218 1.554896 3.624728 4.495776 3.592181 0.000000 1.392306 1.243856 4.703352 2.909395 2.480806 4.400215 3.496491 3.486992 3.990130 1.531343 3.274118 4.478799 4.825727 0.000000 4.363024 3.695518 6.402823 5.413554 2.823096 4.403907 5.290377 2.159254 1.107548 2.905220 4.095194 3.422024 2.194393 3.462264 0.000000 5.946339 4.887946 6.628609 6.221260 3.413491 4.087528 5.733613 2.114338 1.104432 4.121456 4.328891 2.768517 2.179953 4.858757 1.765944 0.000000 2.524610 3.227474 4.250235 2.362464 2.124085 4.115418 3.009546 3.341388 3.977176 1.099143 2.877467 4.304836 4.192892 2.146209 3.892136 5.032539 0.000000 2.705298 3.101223 5.432887 3.838718 2.102938 4.367213 4.169315 2.654516 2.633753 1.102947 3.442785 3.989785 2.912409 2.151433 2.287859 3.708635 1.784993 0.000000 6.799918 5.295078 4.964827 5.544682 3.297690 2.158975 4.549022 2.244586 3.052954 4.685915 3.200047 1.087673 3.938746 5.475761 3.928189 2.783754 5.357453 4.896161 0.000000 6.436664 6.102223 6.754074 6.271366 3.724551 4.520741 5.868085 2.823268 2.201897 4.277210 4.607292 3.468849 1.103699 5.589034 3.112440 2.534271 4.724288 3.747859 3.631593 0.000000 6.140529 6.031829 7.828811 6.939470 4.339965 5.666338 6.775095 3.503678 2.196858 4.439402 5.539843 4.531764 1.104269 5.495504 2.517336 2.511627 5.039997 3.563358 4.747689 1.789745 0.000000 5.005303 5.209441 6.528473 5.459957 3.189985 4.815018 5.430014 2.866674 2.219472 3.110573 4.387735 4.022133 1.105358 4.431033 2.582655 3.114195 3.459082 2.333594 4.585442 1.782397 1.786434 0.000000 0.994977 2.435188 6.077361 4.040364 4.428023 6.292277 4.981318 5.427566 5.727711 3.263774 5.112947 6.440055 6.437828 1.969361 4.992199 6.580546 3.463477 3.606951 7.422749 7.308351 6.935701 5.918798 0.000000 0.7798750 0.6521379 0.4130610 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4886 LenP2D= 16889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.11D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -735.852612822691 -735.968390448284 -0.115777625593 -736.031435935058 -0.063045486774 -734.897582110821 1.133853824237 -736.174989317310 -1.277407206488 -736.262766807762 -0.087777490452 -736.288825308205 -0.026058500443 -736.290445310706 -0.001620002501 -736.290602002174 -0.000156691469 -736.290644445130 -0.000042442956 -736.290648784261 -0.000004339131 -736.290637147481 0.000011636780 -736.290637197251 -0.000000049769 -736.290637253640 -0.000000056390 -736.290637288046 -0.000000034405 -736.290637354124 -0.000000066078 -736.290637356939 -0.000000002816 -736.290637357053 -0.000000000114 -736.290637357061 -0.000000000008 -736.290637357081 -0.000000000020 -736.290637357 20 7.338964109634e+02 -3.573495813517e+03 1.178136361543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50283552e+00 9.24265044e-01 -4.17776173e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.012661313 0.024622689 -0.012454247 0.035283229 -0.014903598 0.059007345 -0.082423682 -0.053118338 0.033129054 -0.003361683 0.080331238 -0.058136683 -0.014931651 -0.004180977 -0.004175094 -0.017497046 0.010487364 -0.006729748 0.078866121 -0.025494285 0.022543457 -0.005049260 -0.009182212 0.009183822 0.010377984 0.008022283 0.014164657 -0.004846791 0.004245784 -0.021474523 0.019758141 -0.019422299 0.011830033 0.002462920 0.014405633 -0.006939049 0.009176486 -0.003109083 -0.007836814 -0.025654583 0.009099417 -0.044274527 -0.001558232 -0.006696410 -0.004058966 -0.004975371 0.001054297 -0.004370220 0.017512576 -0.007970467 0.014821055 -0.006761160 0.001299457 0.009510525 0.002188674 -0.004409987 0.002699650 -0.001291250 -0.003731910 -0.001395965 0.004175880 0.001793182 0.000348913 -0.000249556 0.002691966 -0.003764672 0.001459565 -0.005833745 -0.001628003 0.082423682 0.024253141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.316143248931 -736.316173479546 -0.000030230615 -736.316173134231 0.000000345315 -736.316173275485 -0.000000141254 -736.316173502411 -0.000000226926 -736.316173842632 -0.000000340220 -736.316173844000 -0.000000001369 -736.316173844148 -0.000000000148 -736.316173844165 -0.000000000017 -736.316173844153 0.000000000012 -736.316173844 10 7.332162852847e+02 -3.564325477159e+03 1.174099946560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.836444 -18.801204 -18.797908 -18.794034 -14.217013 -14.106777 -14.027242 -10.067388 -10.022054 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6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13236 0.85939 0.95456 0.88590 1.25776 0.99422 1.19672 0.49939 0.20646 0.41785 1.13256 0.85911 0.98098 0.85123 1.01737 1.29940 1.05321 0.35987 0.44768 0.20649 1.13279 0.85877 0.99652 0.93428 1.02273 1.18339 1.07040 0.25844 0.34837 0.35886 1.13275 0.85885 0.98650 0.94078 1.36429 0.89035 1.03442 0.45964 0.21264 0.36229 1.15922 0.83099 0.83113 0.71213 0.97577 1.00345 1.09926 0.08789 0.16534 0.34690 1.15986 0.83022 0.89968 0.75043 1.04079 0.98181 0.87187 0.07424 0.15472 0.23854 1.15962 0.83054 0.89270 0.62341 0.98368 0.96112 0.97964 0.14284 0.08159 0.26699 1.17444 0.81408 0.76927 0.29666 0.88906 0.84583 0.81387 -0.17861 -0.05096 0.13895 1.17423 0.81425 0.72129 0.66695 0.85112 0.94042 0.89573 0.10732 0.22161 0.12458 1.17423 0.81417 0.73570 0.68395 0.98206 0.76584 0.92561 0.19770 0.05014 0.16214 1.17423 0.81437 0.77558 0.20615 0.78798 0.87547 0.91623 0.01476 0.11472 0.17553 1.17433 0.81419 0.75904 0.54120 0.83406 0.93127 0.84902 0.09504 0.20850 0.22983 1.17426 0.81439 0.72633 0.68713 0.91633 0.92756 0.85617 0.20491 0.22388 0.12224 1.17468 0.81403 0.81419 0.20003 0.72374 0.83294 0.86713 0.17704 0.08585 0.08588 0.51052 0.26075 0.51002 0.24502 0.50033 0.18595 0.50794 0.23114 0.51273 0.21194 0.50898 0.25535 0.50987 0.25681 0.51174 0.27561 0.46953 0.13801 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N C C C C C C C H H H H H H H H H -0.404609 -0.207900 -0.164544 -0.242523 -0.212077 -0.002151 0.077874 0.487416 -0.517501 -0.491541 0.144989 -0.436479 -0.653210 0.224498 0.228730 0.244960 0.313721 0.260914 0.275328 0.235666 0.233320 0.212658 0.392462 0.00000 3.07425385e+00 6.21159268e-01 -6.47317181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8140 1.5788 -1.6453 8.1399 -86.9637 -74.2595 -84.4813 -6.7508 0.0914 1.2004 -5.0622 7.6420 -2.5798 -6.7508 0.0914 1.2004 49.4348 55.9882 -4.4505 11.3700 -0.2336 5.0039 -5.3486 -12.0446 15.1306 -8.4975 -1781.4456 -1096.4760 -345.9903 34.7113 36.4883 11.5234 83.1809 52.6617 16.2696 -538.2385 -337.6702 -315.0178 22.6218 36.5187 22.7903 0 -736.3161738 4.312E-9 2.921E-5 -3.763616,5.68164,-1.918024,-5.0190289,0.0679526,0.8924572 C01 [X(C7H9N3O4)] 3.0742538 0.6211593 -0.6473172 @ 0.000012330 0.000066020 -0.000047743 0.000019575 0.000024329 -0.000071107 0.000001175 0.000013412 0.000004165 -0.000003934 -0.000026341 0.000008325 -0.000050952 0.000047320 -0.000039471 -0.000024750 0.000012755 0.000011707 0.000009595 0.000021339 -0.000021568 0.000024314 -0.000042026 0.000002712 -0.000023718 -0.000005869 -0.000006269 0.000017317 -0.000016151 0.000003643 0.000002373 -0.000019178 0.000015455 0.000031823 0.000018559 -0.000007484 0.000009252 0.000004330 -0.000006402 -0.000025564 -0.000100867 0.000138297 0.000004069 0.000003017 0.000009614 0.000003530 0.000001518 0.000000509 -0.000003101 0.000001596 0.000001072 0.000010312 0.000012394 0.000007944 -0.000012769 -0.000006279 -0.000012735 -0.000004130 0.000001219 -0.000001308 -0.000004202 -0.000004795 0.000000580 -0.000001505 -0.000004502 0.000002228 0.000008961 -0.000001802 0.000007836 190.09259999999995 AuxInfo=1/0/N:13,9,12,10,8,14,11,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:23OO1O1O1NN2NC3CCC3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5;s5s6s7;s6s8;s9;s1s2s10;s9;s9;s10;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000211785 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H9N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.09259999999995 0 1 AuxInfo=1/0/N:13,9,12,10,8,14,11,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:23OO1O1O1NN2NC3CCC3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5;s5s6s7;s6s8;s9;s1s2s10;s9;s9;s10;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5895.inp" -scrdir="/scratch/" chk=000211785-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 000211785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000048 0.039194 0.009532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.010627e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.6930882612 158 372 158 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:13,9,12,10,8,14,11,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:23OO1O1O1NN2NC3CCC3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5;s5s6s7;s6s8;s9;s1s2s10;s9;s9;s10;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330948 0.000000 5.630031 4.668696 0.000000 3.516550 3.316930 2.290251 0.000000 3.673680 2.853942 3.653137 2.821603 0.000000 5.689875 4.278045 2.814032 3.605250 2.286141 0.000000 4.445215 3.628198 1.282662 1.309262 2.514473 2.463286 0.000000 4.711933 3.635826 4.578525 4.178387 1.402117 2.308625 3.638889 0.000000 5.012200 4.236722 6.049294 5.368985 2.572606 3.776354 5.033632 1.503129 0.000000 2.380320 2.485107 4.402174 2.759625 1.465852 3.705419 3.124578 2.546031 3.101616 0.000000 4.474867 3.365866 2.348562 2.349607 1.406800 1.345559 1.444381 2.244746 3.701593 2.588572 0.000000 5.792299 4.389047 4.148796 4.490099 2.236107 1.385137 3.567485 1.410203 2.641258 3.660697 2.165157 0.000000 5.593780 5.378993 6.757741 5.960049 3.355788 4.641547 5.730106 2.560218 1.554896 3.624727 4.495776 3.592181 0.000000 1.392306 1.243856 4.703352 2.909395 2.480805 4.400215 3.496491 3.486992 3.990130 1.531343 3.274118 4.478799 4.825727 0.000000 4.363024 3.695517 6.402823 5.413554 2.823096 4.403907 5.290377 2.159254 1.107547 2.905220 4.095194 3.422023 2.194393 3.462265 0.000000 5.946339 4.887945 6.628609 6.221260 3.413491 4.087528 5.733613 2.114338 1.104433 4.121456 4.328890 2.768516 2.179953 4.858758 1.765944 0.000000 2.524610 3.227474 4.250235 2.362464 2.124086 4.115418 3.009546 3.341389 3.977176 1.099144 2.877467 4.304836 4.192892 2.146209 3.892136 5.032540 0.000000 2.705298 3.101223 5.432887 3.838718 2.102938 4.367213 4.169316 2.654517 2.633753 1.102947 3.442785 3.989784 2.912410 2.151433 2.287859 3.708636 1.784993 0.000000 6.799918 5.295077 4.964826 5.544682 3.297690 2.158975 4.549022 2.244586 3.052954 4.685915 3.200046 1.087673 3.938746 5.475761 3.928189 2.783754 5.357453 4.896161 0.000000 6.436664 6.102222 6.754073 6.271366 3.724550 4.520741 5.868085 2.823269 2.201898 4.277210 4.607292 3.468849 1.103700 5.589034 3.112440 2.534271 4.724289 3.747860 3.631593 0.000000 6.140530 6.031829 7.828811 6.939471 4.339965 5.666338 6.775096 3.503679 2.196858 4.439402 5.539843 4.531764 1.104269 5.495504 2.517336 2.511628 5.039998 3.563359 4.747689 1.789745 0.000000 5.005303 5.209441 6.528473 5.459957 3.189985 4.815018 5.430014 2.866674 2.219472 3.110572 4.387735 4.022133 1.105359 4.431033 2.582655 3.114196 3.459082 2.333594 4.585442 1.782398 1.786434 0.000000 0.994976 2.435189 6.077362 4.040365 4.428023 6.292277 4.981319 5.427567 5.727711 3.263774 5.112948 6.440055 6.437828 1.969361 4.992200 6.580546 3.463477 3.606951 7.422749 7.308351 6.935701 5.918798 0.000000 C7H9N3O4 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 0 190.09259999999995 AuxInfo=1/0/N:13,9,12,10,8,14,11,6,5,7,1,2,3,4/E:(13,14)/CRV:3.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:23OO1O1O1NN2NC3CCC3C3CC3HHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5;s5s6s7;s6s8;s9;s1s2s10;s9;s9;s10;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7798750 0.6521379 0.4130610 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4886 LenP2D= 16889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.11D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -735.864921202335 -735.969669978410 -0.104748776075 -735.889096263172 0.080573715237 -734.828748387397 1.060347875776 -734.828723237077 0.000025150320 -735.266410596317 -0.437687359240 -734.609528397002 0.656882199316 -731.129083617145 3.480444779856 -736.002865590805 -4.873781973660 -736.032127252141 -0.029261661336 -736.082242805974 -0.050115553833 -736.294848531770 -0.212605725796 -736.307662496530 -0.012813964760 -736.315511350427 -0.007848853897 -736.316129210558 -0.000617860131 -736.316173416153 -0.000044205595 -736.316176001315 -0.000002585162 -736.316176452918 -0.000000451602 -736.316176576885 -0.000000123967 -736.316176579146 -0.000000002261 -736.316176579851 -0.000000000705 -736.316176579959 -0.000000000108 -736.316176579963 -0.000000000004 -736.316176580 23 7.332162496631e+02 -3.564325443687e+03 1.174099929183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912342. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.66D-15 1.39D-09 XBig12= 4.87D+02 1.93D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 5.78D+02 8.22D+00. 69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 1.45D+00 1.34D-01. 69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 1.21D-03 3.28D-03. 55 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 2.08D-07 5.17D-05. 11 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 1.73D-11 7.34D-07. 3 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 4.83D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.47D-15 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.383 3.403 121.449 8.792 -12.814 77.370 307.939 16.642 275.622 38.155 -57.332 154.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT993.600S 2017-11-19T06:00:18.000+01:00 -18.83644 -18.80120 -18.79791 -18.79403 -14.21701 -14.10678 -14.02724 -10.06738 -10.02205 -9.99139 -9.98246 -9.94925 -9.94540 -9.92012 -1.11149 -1.04485 -0.98321 -0.96590 -0.95341 -0.86230 -0.77244 -0.73527 -0.72450 -0.65387 -0.61079 -0.60065 -0.57156 -0.52696 -0.50123 -0.49683 -0.47098 -0.46966 -0.45058 -0.44335 -0.43432 -0.43018 -0.42005 -0.40568 -0.39941 -0.38086 -0.36841 -0.36098 -0.34958 -0.33860 -0.30192 -0.28355 -0.26616 -0.26033 -0.25842 -0.25182 -0.23934 -0.23595 -0.13834 -0.07463 -0.03883 -0.00557 0.01488 0.04378 0.05716 0.06777 0.07477 0.09305 0.09769 0.10483 0.11108 0.12350 0.12959 0.13788 0.13959 0.15172 0.16357 0.17597 0.19129 0.19521 0.20565 0.21810 0.22470 0.24580 0.25985 0.26787 0.27989 0.28822 0.28997 0.30005 0.31299 0.32606 0.33392 0.33889 0.35314 0.36127 0.38201 0.41274 0.42714 0.43198 0.43764 0.44514 0.45289 0.48194 0.49529 0.51424 0.54252 0.54529 0.56011 0.57189 0.57876 0.58756 0.61222 0.62254 0.64517 0.65640 0.68796 0.71297 0.73451 0.74727 0.77561 0.78836 0.79070 0.81231 0.83001 0.84816 0.85855 0.88056 0.91195 0.93223 0.95502 0.98301 0.98505 1.01301 1.03077 1.05003 1.05241 1.08155 1.11543 1.20210 1.23918 1.25138 1.30183 1.35225 1.44306 1.48990 1.57394 1.59289 1.67999 1.74395 22.34111 22.37050 22.41346 22.53999 22.56313 22.61367 22.62943 31.31975 31.43952 31.51752 41.42947 41.45539 41.50578 41.55003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N C C C C C C C H H H H H H H H H -0.404619 -0.207962 -0.164535 -0.242565 -0.212081 -0.002067 0.077891 0.487315 -0.517481 -0.491462 0.144923 -0.436515 -0.653246 0.224617 0.228727 0.244972 0.313700 0.260902 0.275351 0.235675 0.233334 0.212681 0.392447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C C C C -0.012173 -0.207962 -0.164535 -0.242565 -0.212081 -0.002067 0.077891 0.487315 -0.043782 0.083139 0.144923 -0.161163 0.028444 0.224617 0.00000 2.59943955e+00 1.82654544e+00 -4.03400888e-01 1.47383187e+02 3.40283584e+00 1.21449460e+02 8.79176272e+00 -1.28138746e+01 7.73700420e+01 -7.4024 -3.3959 -0.0007 0.0005 0.0007 8.9771 31.8873 37.9976 66.0490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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