Gaussian 09 GINC-KIMIK2097 CBGUSER 000152428 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:16,14,15,11,13,8,6,7,9,10,12,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s6s7;s1s6;s2s5s7;s6;s3s4s5;s9;s11;s13s14;s1;s8;s4;s11;s5;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6221.inp" -scrdir="/scratch/" chk=000152428.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152428 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 11 11 13 13 14 14 15 16 16 16 9 16 10 12 7 12 18 10 12 20 8 9 11 8 10 17 13 14 19 15 21 15 22 23 24 25 26 1.3638 1.4256 1.217 1.2229 1.366 1.4036 1.0131 1.3813 1.3952 1.0136 1.4567 1.3948 1.3949 1.3476 1.4872 1.0882 1.3948 1.395 1.0874 1.3949 1.0868 1.3948 1.0861 1.086 1.0947 1.0944 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 7 7 12 10 10 12 8 8 9 4 4 8 6 6 7 1 1 6 2 2 5 6 6 14 3 3 4 9 9 15 11 11 15 13 13 14 1 1 1 24 24 25 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 18 18 12 20 20 9 11 11 8 10 10 7 17 17 6 13 13 5 7 7 14 19 19 4 5 5 15 21 21 15 22 22 14 23 23 24 25 26 25 26 26 116.9692 110.1951 124.2892 125.5158 111.8803 124.166 123.9537 121.0537 118.9441 120.0022 126.6461 107.5131 125.8408 126.2697 114.6825 119.0476 121.1864 118.8145 119.9991 129.2212 126.5528 104.226 119.9935 120.9575 119.049 126.8308 126.9837 106.1855 120.01 120.4292 119.5608 120.0043 120.0038 119.9919 119.9909 120.0065 120.0025 110.3856 111.0249 108.2158 109.9832 108.5804 108.5799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 16 16 9 9 9 12 12 18 18 7 7 18 18 12 12 20 20 10 10 20 20 9 9 11 11 8 8 11 11 8 8 9 9 4 4 10 10 4 4 8 8 1 1 6 6 6 6 19 19 9 9 21 21 11 11 22 22 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 9 9 16 16 16 7 7 7 7 12 12 12 12 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 13 24 25 26 8 10 8 10 3 5 3 5 2 7 2 7 3 4 3 4 7 17 7 17 1 13 1 13 14 19 14 19 6 17 6 17 2 5 2 5 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 23 90.0064 -90.0148 63.4452 -58.7912 -177.8595 179.9651 -0.0001 -0.0242 -179.9895 -179.9818 -0.0125 0.0073 179.9766 179.9896 -0.0211 0.0041 179.9934 179.9908 0.0216 -0.0237 -179.9929 88.9357 -91.2216 -91.0841 88.7585 -0.0321 179.9894 179.988 0.0094 -179.993 0.0091 -0.0126 179.9895 -179.9576 0.206 0.0016 -179.8349 -179.9976 0.0127 0.0367 -179.9529 -179.9853 -0.0457 -0.0062 179.9333 0.0126 -179.9928 -179.9895 0.0051 0.0062 179.9808 -179.9339 0.0407 -0.0094 -179.984 179.996 0.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 137 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6207 LenP2D= 21081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.44D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.00678 0.01089 0.01237 0.01437 0.01727 0.01762 0.01896 0.01962 0.02059 0.02112 0.02137 0.02159 0.02160 0.02187 0.02218 0.02335 0.02666 0.02854 0.04213 0.06769 0.10214 0.10528 0.13607 0.14683 0.15580 0.15920 0.15976 0.15990 0.16016 0.16049 0.16548 0.16777 0.20521 0.21830 0.22224 0.22637 0.23853 0.24071 0.24234 0.24618 0.24956 0.26481 0.30105 0.32750 0.34001 0.34356 0.34513 0.35069 0.35238 0.35256 0.35430 0.35778 0.36745 0.37305 0.38932 0.40810 0.41973 0.42534 0.44621 0.45308 0.45447 0.45683 0.45839 0.46777 0.48168 0.50107 0.52255 0.55835 0.59225 0.85230 0.95702 RFO step: Lambda=-3.08571350D-07. 1 2 3 0.00182263 0.00000171 0.00000000 0.00000124 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.62841 2.76900 2.37306 2.37035 2.68363 2.65145 1.92428 2.67974 2.67964 1.92591 2.77209 2.71141 2.69090 2.59601 2.84674 2.08165 2.67827 2.66102 2.07293 2.66637 2.06674 2.67238 2.06826 2.07044 2.08847 2.09297 2.07781 2.06241 1.97251 2.18998 2.11836 1.97729 2.16617 2.13847 2.16493 2.06273 2.05456 2.16557 1.83549 2.27774 2.26285 2.00024 2.01933 2.02757 2.15370 2.10023 2.18564 2.27713 1.81913 2.12832 2.06495 2.08915 2.23465 2.22890 1.81964 2.09806 2.10062 2.08441 2.08109 2.09903 2.10303 2.10067 2.08473 2.09768 1.93154 1.94228 1.83190 1.92706 1.91464 1.91417 -2.97811 0.22576 0.99079 -1.15880 3.05512 -3.08626 -0.03597 0.12826 -3.10463 -3.11832 0.02275 -0.04629 3.09479 3.07013 -0.02195 -0.01864 -3.11072 -3.14107 0.00104 -0.05134 3.09077 0.70044 -2.48556 -2.48936 0.60782 0.10193 -3.09991 -2.99167 0.08968 3.10934 0.00995 -0.07738 3.10643 -3.07463 0.11178 0.18295 -2.91383 -3.05491 0.03352 -0.01279 3.07564 3.03227 -0.09430 -0.04455 3.11206 0.01845 -3.11478 3.11726 -0.01597 -0.01677 3.14003 3.10995 -0.01644 0.03002 -3.12688 -3.11996 0.00632 0.00015 -0.00002 -0.00012 -0.00013 -0.00005 0.00004 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00005 -0.00006 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00006 0.00000 0.00001 0.00002 -0.00004 -0.00014 0.00004 0.00010 -0.00003 0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00006 -0.00005 0.00006 0.00005 -0.00001 0.00001 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00006 0.00000 -0.00003 0.00006 0.00010 0.00000 0.00009 0.00001 0.00001 -0.00012 0.00008 0.00010 0.00007 -0.00007 0.00003 0.00009 -0.00001 0.00002 0.00005 -0.00001 0.00006 0.00002 0.00002 0.00006 0.00001 0.00003 0.00015 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00007 0.00011 -0.00004 0.00005 0.00002 -0.00009 -0.00022 0.00014 0.00010 -0.00026 0.00026 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00013 -0.00002 -0.00007 0.00009 -0.00005 0.00127 0.00108 0.00016 0.00021 0.00022 0.00040 0.00015 0.00060 0.00035 0.00023 -0.00019 0.00004 -0.00038 -0.00028 -0.00007 -0.00004 0.00017 -0.00027 0.00016 -0.00050 -0.00008 -0.00068 -0.00039 -0.00077 -0.00049 -0.00021 -0.00001 -0.00011 0.00008 0.00004 0.00007 -0.00005 -0.00003 0.00034 0.00005 0.00064 0.00035 0.00018 -0.00005 -0.00008 -0.00031 0.00009 -0.00007 -0.00010 -0.00026 0.00004 0.00009 0.00001 0.00007 0.00008 -0.00009 0.00024 0.00008 -0.00005 0.00011 -0.00010 0.00006 0.00026 -0.00011 -0.00006 -0.00007 -0.00005 0.00000 -0.00001 0.00000 -0.00007 0.00000 0.00007 0.00016 -0.00016 -0.00010 0.00000 -0.00006 -0.00006 -0.00002 0.00003 0.00002 -0.00004 -0.00014 0.00000 0.00002 0.00001 0.00005 0.00002 -0.00022 0.00000 0.00001 0.00012 0.00004 -0.00005 0.00003 -0.00013 0.00009 0.00002 -0.00003 0.00002 -0.00005 -0.00033 -0.00015 0.00047 0.00021 -0.00019 -0.00004 0.00001 0.00004 -0.00004 0.00003 0.00008 -0.00010 0.00001 0.00000 -0.00001 -0.00003 0.00011 -0.00009 0.00000 -0.00008 0.00008 0.00005 -0.00010 0.00004 -0.00026 0.00027 0.00000 -0.00006 0.00042 -0.00036 0.00182 0.00213 -0.00023 -0.00015 0.00014 0.00040 -0.00024 -0.00166 -0.00230 -0.00063 0.00026 0.00132 0.00222 0.00026 0.00005 0.00002 -0.00019 0.00071 -0.00019 0.00094 0.00005 0.00038 0.00006 -0.00020 -0.00053 -0.00077 -0.00107 -0.00018 -0.00048 0.00101 0.00086 0.00045 0.00030 -0.00008 0.00026 0.00073 0.00107 -0.00012 0.00011 -0.00081 -0.00059 0.00015 0.00048 0.00046 0.00079 -0.00038 0.00024 -0.00023 0.00039 -0.00038 0.00053 -0.00070 0.00020 0.00034 -0.00058 -0.00028 -0.00120 0.00027 -0.00016 -0.00006 -0.00010 0.00001 0.00010 -0.00001 0.00008 -0.00005 0.00002 -0.00005 0.00024 -0.00006 -0.00002 -0.00007 -0.00003 0.00003 -0.00002 0.00006 0.00007 -0.00004 -0.00008 0.00002 0.00003 0.00007 0.00006 0.00005 -0.00007 -0.00002 0.00003 0.00011 0.00003 -0.00007 0.00004 -0.00019 0.00019 -0.00003 0.00002 0.00004 -0.00014 -0.00055 -0.00002 0.00056 -0.00005 0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00006 0.00002 -0.00008 0.00002 0.00001 -0.00003 -0.00005 0.00016 -0.00011 -0.00001 -0.00008 0.00009 0.00007 -0.00011 0.00004 -0.00032 0.00040 -0.00002 -0.00013 0.00051 -0.00041 0.00309 0.00321 -0.00006 0.00006 0.00036 0.00080 -0.00009 -0.00106 -0.00194 -0.00040 0.00007 0.00137 0.00184 -0.00002 -0.00002 -0.00002 -0.00002 0.00044 -0.00003 0.00044 -0.00004 -0.00029 -0.00033 -0.00098 -0.00101 -0.00097 -0.00108 -0.00030 -0.00040 0.00104 0.00093 0.00040 0.00028 0.00025 0.00030 0.00137 0.00142 0.00006 0.00006 -0.00090 -0.00089 0.00024 0.00041 0.00036 0.00053 -0.00034 0.00033 -0.00022 0.00046 -0.00030 0.00044 -0.00046 0.00028 0.00029 -0.00046 -0.00039 -0.00114 2.62869 2.76884 2.37300 2.37024 2.68364 2.65156 1.92427 2.67982 2.67959 1.92592 2.77204 2.71165 2.69084 2.59599 2.84667 2.08162 2.67830 2.66100 2.07299 2.66644 2.06669 2.67230 2.06828 2.07047 2.08855 2.09303 2.07786 2.06233 1.97249 2.19001 2.11847 1.97732 2.16610 2.13851 2.16474 2.06293 2.05453 2.16559 1.83552 2.27760 2.26230 2.00022 2.01989 2.02752 2.15376 2.10022 2.18566 2.27714 1.81911 2.12838 2.06498 2.08907 2.23467 2.22891 1.81961 2.09801 2.10078 2.08430 2.08108 2.09895 2.10312 2.10074 2.08462 2.09771 1.93121 1.94267 1.83187 1.92693 1.91515 1.91376 -2.97502 0.22897 0.99073 -1.15874 3.05548 -3.08546 -0.03605 0.12721 -3.10657 -3.11872 0.02283 -0.04492 3.09663 3.07012 -0.02197 -0.01865 -3.11074 -3.14063 0.00101 -0.05091 3.09073 0.70015 -2.48589 -2.49034 0.60681 0.10095 -3.10099 -2.99197 0.08928 3.11038 0.01088 -0.07698 3.10670 -3.07437 0.11208 0.18432 -2.91241 -3.05485 0.03358 -0.01369 3.07474 3.03252 -0.09389 -0.04419 3.11259 0.01811 -3.11444 3.11704 -0.01551 -0.01707 3.14047 3.10949 -0.01616 0.03031 -3.12735 -3.12035 0.00518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000034 0.008448 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.648540e-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 R26 R27 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 11 11 13 13 14 14 15 16 16 16 9 16 10 12 7 12 18 10 12 20 8 9 11 8 10 17 13 14 19 15 21 15 22 23 24 25 26 1.3909 1.4653 1.2558 1.2543 1.4201 1.4031 1.0183 1.4181 1.418 1.0191 1.4669 1.4348 1.424 1.3737 1.5064 1.1016 1.4173 1.4082 1.0969 1.411 1.0937 1.4142 1.0945 1.0956 1.1052 1.1076 1.0995 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A41 A42 A43 9 7 7 12 10 10 12 8 8 9 4 4 8 6 6 7 1 1 6 2 2 5 6 6 14 3 3 4 9 9 15 11 11 15 13 13 14 1 1 1 24 24 25 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 12 18 18 12 20 20 9 11 11 8 10 10 7 17 17 6 13 13 5 7 7 14 19 19 4 5 5 15 21 21 15 22 22 14 23 23 24 25 26 25 26 26 118.1672 113.0163 125.4766 121.3733 113.2902 124.1123 122.5254 124.0416 118.186 117.7175 124.0782 105.1656 130.5048 129.6517 114.6052 115.6992 116.1712 123.3977 120.3346 125.2282 130.4702 104.2285 121.9437 118.3132 119.6992 128.0359 127.7067 104.2575 120.2098 120.3565 119.4282 119.2376 120.2658 120.4949 120.3597 119.4464 120.1881 110.6689 111.2843 104.9599 110.4125 109.7007 109.6739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D56 16 16 9 9 9 12 12 18 18 7 7 18 18 12 12 20 20 10 10 20 20 9 9 11 11 8 8 11 11 8 8 9 9 4 4 10 10 4 4 8 8 1 1 6 6 6 6 19 19 9 9 21 21 11 11 22 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 9 9 16 16 16 7 7 7 7 12 12 12 12 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 13 24 25 26 8 10 8 10 3 5 3 5 2 7 2 7 3 4 3 4 7 17 7 17 1 13 1 13 14 19 14 19 6 17 6 17 2 5 2 5 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 -170.6332 12.9353 56.7683 -66.3946 175.0454 -176.8299 -2.0608 7.3489 -177.882 -178.6666 1.3036 -2.6521 177.3181 175.9057 -1.2578 -1.0678 -178.2313 -179.9698 0.0598 -2.9417 177.0879 40.1323 -142.4123 -142.6297 34.8256 5.8399 -177.6117 -171.41 5.1384 178.1518 0.5703 -4.4334 177.9851 -176.1631 6.4044 10.4825 -166.9499 -175.0333 1.9207 -0.733 176.2211 173.7365 -5.403 -2.5527 178.3078 1.0568 -178.4636 178.6057 -0.9148 -0.9606 179.9105 178.1869 -0.942 1.7203 -179.1573 -178.7604 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,14,15,11,13,8,6,7,9,10,12,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s6s7;s1s6;s2s5s7;s6;s3s4s5;s9;s11;s13s14;s1;s8;s4;s11;s5;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.794664 0.000000 6.466553 4.622633 0.000000 4.537194 3.475681 2.350243 0.000000 5.025268 2.348467 2.344193 2.237999 0.000000 2.403184 2.962096 5.951128 3.782016 4.390441 0.000000 3.509639 2.418422 3.451746 1.365992 2.264841 2.502130 0.000000 2.853568 3.003265 4.711503 2.424752 3.571235 1.456703 1.347602 0.000000 1.363768 3.394047 6.693958 4.626822 5.034355 1.394792 3.376571 2.482660 0.000000 3.916673 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77222 -18.76099 -18.76096 -14.05826 -14.05763 -10.05379 -10.02557 -9.96644 -9.95494 -9.94470 -9.92402 -9.91501 -9.90345 -9.90227 -9.89944 -9.89935 -1.01951 -0.98884 -0.97939 -0.93411 -0.86144 -0.79060 -0.73723 -0.68964 -0.68223 -0.64320 -0.63161 -0.61049 -0.57388 -0.54860 -0.52614 -0.49974 -0.49337 -0.47967 -0.45391 -0.44222 -0.43432 -0.41979 -0.40998 -0.39668 -0.39208 -0.38756 -0.37648 -0.37193 -0.36886 -0.33500 -0.32973 -0.32103 -0.31396 -0.28920 -0.26214 -0.25327 -0.23607 -0.22149 -0.21905 -0.21376 -0.20804 -0.09352 -0.03657 -0.03096 0.00119 0.04079 0.04414 0.06291 0.06637 0.08737 0.10338 0.11195 0.12079 0.12590 0.13744 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13215 0.85960 0.92974 0.88968 1.31334 0.96533 1.21259 0.45239 0.11653 0.39898 1.13247 0.85917 0.97617 0.84321 1.18292 1.05510 1.15980 0.30557 0.32748 0.32763 1.13247 0.85923 0.97521 0.82718 1.05470 1.11513 1.23382 0.20583 0.38182 0.40999 1.15902 0.83117 0.82141 0.72404 0.97902 1.13777 1.05011 0.07577 0.38784 0.26540 1.15910 0.83110 0.83102 0.70113 0.99720 1.11506 1.04302 0.07874 0.38348 0.26478 1.17426 0.81385 0.75587 0.39703 0.88717 0.90847 0.85058 -0.01537 -0.05262 0.04527 1.17430 0.81402 0.76871 0.27612 0.89022 0.84695 0.88402 -0.12342 0.13376 0.00962 1.17425 0.81404 0.74224 0.53770 0.92112 0.83024 0.89663 0.05589 0.23304 0.19070 1.17435 0.81382 0.77037 0.30819 0.91132 0.80852 0.85344 0.00689 0.04450 0.09863 1.17440 0.81393 0.79053 0.19651 0.85627 0.81224 0.88114 0.05681 0.15075 0.15425 1.17436 0.81398 0.75435 0.53064 0.90079 0.88772 0.84140 0.11420 0.10593 0.23698 1.17438 0.81433 0.78932 0.10304 0.88797 0.81310 0.83456 0.07786 0.16626 0.19928 1.17434 0.81402 0.75348 0.52053 0.89329 0.90349 0.84370 0.12805 0.10771 0.22266 1.17437 0.81413 0.75509 0.51091 0.89307 0.90674 0.82964 0.04339 0.17012 0.14171 1.17438 0.81412 0.75625 0.51443 0.91170 0.88745 0.82544 0.15383 0.03001 0.14457 1.17431 0.81431 0.74902 0.66777 0.96203 0.80129 0.89592 0.19235 0.11011 0.16074 0.51807 0.25260 0.48709 0.17964 0.51933 0.23525 0.48302 0.15748 0.51637 0.23385 0.52037 0.24765 0.52035 0.24816 0.51866 0.26187 0.52040 0.27316 0.51713 0.24568 2.0783 -1.4754 -2.8919 3.8547 -100.5163 -83.2441 -88.2554 -3.8139 -1.4934 2.2120 -9.8444 7.4278 2.4165 -3.8139 -1.4934 2.2120 139.3315 -9.1372 -4.1974 7.5521 24.5005 34.5117 -29.6496 -0.8196 -11.2428 -14.1783 -4198.7291 -863.6952 -424.9907 -44.0735 -20.0838 -8.2838 -18.3723 -0.5383 13.5770 -676.8636 -606.8370 -229.5542 32.3616 -16.9865 3.5079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,14,15,11,13,8,6,7,9,10,12,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s6s7;s1s6;s2s5s7;s6;s3s4s5;s9;s11;s13s14;s1;s8;s4;s11;s5;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750446 0.000000 6.028745 4.723771 0.000000 4.255986 3.557049 2.389729 0.000000 4.185239 2.375337 2.399959 2.226968 0.000000 2.398689 3.349532 6.136391 3.867127 4.605213 0.000000 3.036386 2.510367 3.567332 1.420114 2.308750 2.571173 0.000000 2.872389 3.215020 4.815036 2.467825 3.659654 1.466929 1.373749 0.000000 1.390897 3.137800 6.667550 4.609711 4.833485 1.434818 3.242129 2.562630 0.000000 2.991107 1.255767 3.578574 2.324947 1.418056 3.294868 1.506431 2.616256 3.465506 0.000000 3.688682 4.505002 7.216662 4.898117 5.806685 1.423964 3.728424 2.480491 2.446823 4.520939 0.000000 4.854413 3.566593 1.254333 1.403089 1.418005 4.923596 2.354469 3.660031 5.433985 2.368907 6.041382 0.000000 2.472539 4.120971 8.044761 6.000825 6.100893 2.474155 4.612674 3.844037 1.417277 4.707035 2.815364 6.802249 0.000000 4.223826 5.248742 8.505647 6.224992 6.902542 2.476362 4.969444 3.791880 2.838947 5.537381 1.408152 7.298092 2.451073 0.000000 3.744173 5.071963 8.860999 6.683666 7.016135 2.852480 5.319184 4.317664 2.451933 5.601401 2.434757 7.616532 1.410984 1.414165 0.000000 1.465293 3.322946 6.917360 5.462596 4.931749 3.739367 4.318549 4.320378 2.450674 3.885397 4.896953 5.810059 2.878283 5.132505 4.288917 0.000000 3.815734 4.269416 5.026511 2.656269 4.362405 2.170468 2.100732 1.101562 3.427838 3.538448 2.695377 4.023499 4.601515 4.082995 4.859104 5.280450 0.000000 4.892900 4.525213 2.709019 1.018285 3.200201 4.263660 2.175352 2.800681 5.157597 3.316075 5.139291 2.119719 6.538139 6.520840 7.115699 6.170830 2.573648 0.000000 4.560576 5.080016 7.166492 4.852576 6.046388 2.170868 3.908185 2.657370 3.437745 4.898377 1.096948 6.074955 3.912280 2.171818 3.429822 5.862198 2.474962 4.929228 0.000000 4.804375 2.720130 2.736794 3.203878 1.019146 5.453112 3.297923 4.622530 5.532238 2.161141 6.653210 2.145562 6.711414 7.667996 7.679676 5.310570 5.366957 4.138913 6.939070 0.000000 2.746017 4.487054 8.610649 6.715984 6.562812 3.467230 5.342269 4.740377 2.184376 5.221495 3.908892 7.385646 1.093670 3.436853 2.168729 2.555769 5.558959 7.314444 5.005833 7.061947 0.000000 5.317249 6.223302 9.348753 7.055785 7.832029 3.463903 5.870558 4.655724 3.933365 6.495091 2.175850 8.168140 3.444493 1.094475 2.183713 6.204588 4.778389 7.274824 2.503317 8.603534 4.341504 0.000000 4.635596 5.956610 9.921674 7.769982 8.011239 3.947921 6.395486 5.412913 3.440595 6.593370 3.430977 8.672787 2.170542 2.181392 1.095630 4.935353 5.935743 8.211291 4.339580 8.623053 2.487010 2.520506 0.000000 2.124072 3.090410 7.247141 5.882881 5.050616 4.032595 4.666812 4.726526 2.737322 3.969967 5.076342 6.118304 2.885747 5.170097 4.227708 1.105173 5.764648 6.686889 6.067991 5.297553 2.432371 6.203934 4.766060 0.000000 2.133533 4.382717 7.858577 6.297682 5.975159 4.180197 5.152109 4.938263 2.815167 4.907587 5.169467 6.760523 2.857136 5.199306 4.205076 1.107553 5.793755 6.908861 6.184178 6.391723 2.292966 6.220816 4.697389 1.817117 0.000000 2.046425 3.469072 6.498183 5.358161 4.640785 4.435089 4.425678 4.704732 3.318826 3.867038 5.716047 5.505083 3.947370 6.108511 5.353036 1.099531 5.643523 6.082292 6.602589 4.914932 3.648898 7.194626 6.030357 1.802681 1.804333 0.000000 1.1344048 0.3200954 0.2727489 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6194 LenP2D= 20945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.66D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.031778140270 -758.820813724408 0.210964415862 -759.274880130466 -0.454066406058 -759.336704063737 -0.061823933271 -759.367845718883 -0.031141655146 -759.378803645904 -0.010957927021 -759.380292080572 -0.001488434668 -759.380348053691 -0.000055973118 -759.380361548559 -0.000013494868 -759.380250460381 0.000111088178 -759.380249711162 0.000000749219 -759.380250935272 -0.000001224109 -759.380250966522 -0.000000031251 -759.380251000770 -0.000000034247 -759.380251002670 -0.000000001900 -759.380251002800 -0.000000000130 -759.380251002823 -0.000000000023 -759.380251002840 -0.000000000017 -759.380251003 18 7.570797521455e+02 -3.885056329019e+03 1.313313162221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.17676406e-01 -5.80463355e-01 -1.13774605e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024951307 -0.014530132 0.027793585 0.033191797 0.026834275 0.036930985 -0.044589330 -0.006547726 -0.003098061 -0.020457253 -0.002489090 -0.001770279 -0.006277066 0.006858309 0.011413137 -0.009276014 0.006068486 -0.002276738 0.029588453 0.001866639 -0.001328041 -0.001613467 -0.009035839 -0.010367541 0.018165786 0.011407379 -0.002830094 -0.004988574 -0.016515959 -0.023836350 0.004509794 0.010054685 -0.004449433 0.007977817 -0.006310712 -0.011254330 0.011302822 -0.001040478 0.005640350 0.004387437 0.010770701 -0.004993244 0.008838277 0.002981648 0.004388252 0.002546738 -0.012194092 -0.004922846 -0.004038371 -0.005388373 -0.008391630 -0.007516286 -0.001814003 -0.001320158 -0.005324649 0.001235305 -0.002716425 -0.005140292 0.000786974 0.002429839 0.000582831 -0.005183733 0.004254032 0.002218554 0.005835639 -0.001997709 0.005832409 0.001952336 0.002537763 0.009515579 -0.002436760 -0.003178614 -0.001243523 -0.000552848 -0.010616494 -0.003242161 -0.002612631 0.003960045 0.044589330 0.012207408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.410361105636 -759.410406922952 -0.000045817315 -759.410406186952 0.000000735999 -759.410407158241 -0.000000971288 -759.410407196159 -0.000000037919 -759.410407224192 -0.000000028032 -759.410407224573 -0.000000000381 -759.410407224681 -0.000000000107 -759.410407224674 0.000000000006 -759.410407225 9 7.558761591300e+02 -3.861453057644e+03 1.302311104916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795729 -18.757768 -18.755618 -14.054990 -14.051349 -10.047253 -10.025375 -9.974319 -9.972614 -9.950948 -9.933182 -9.928620 -9.916120 -9.915244 -9.911769 -9.907814 -0.993066 -0.975310 -0.961076 -0.909918 -0.838751 -0.786384 -0.733046 -0.687806 -0.683834 -0.641613 -0.625687 -0.601010 -0.565987 -0.548570 -0.525072 -0.487288 -0.481518 -0.471422 -0.444786 -0.436472 -0.428324 -0.415928 -0.408882 -0.404602 -0.386224 -0.372743 -0.372524 -0.367051 -0.352156 -0.343407 -0.336205 -0.321939 -0.310232 -0.288051 -0.276557 -0.251054 -0.247664 -0.244033 -0.219927 -0.210513 -0.189125 -0.103673 -0.039500 -0.029696 0.000693 0.036661 0.041492 0.049276 0.069167 0.084901 0.090848 0.097583 0.107277 0.123814 0.128858 0.141313 0.143903 0.157885 0.167463 0.171532 0.173170 0.189688 0.197794 0.209041 0.216315 0.220115 0.230119 0.244265 0.248039 0.252626 0.266716 0.268401 0.277854 0.294804 0.301184 0.302447 0.309272 0.315046 0.319185 0.338612 0.347188 0.351774 0.361158 0.369531 0.379952 0.384138 0.392812 0.397657 0.409840 0.418497 0.424951 0.432237 0.438923 0.448597 0.458461 0.479435 0.486442 0.495060 0.522930 0.531788 0.547590 0.550730 0.560365 0.576721 0.585725 0.602902 0.627791 0.632908 0.661514 0.687075 0.700114 0.717516 0.736354 0.759162 0.772406 0.785084 0.806264 0.825769 0.850412 0.862359 0.873120 0.887908 0.908550 0.921631 0.929230 0.947064 0.958444 0.967634 0.982404 1.017238 1.034301 1.047397 1.071577 1.090252 1.111165 1.128508 1.141963 1.169176 1.187321 1.245693 1.315450 1.325812 1.366604 1.445647 1.465131 1.631618 1.724923 1.817998 22.255184 22.390199 22.449727 22.513145 22.533494 22.553185 22.567275 22.658100 22.667504 22.722243 22.771642 31.437713 31.501259 41.523715 41.549507 41.578989 29.116007 29.116978 29.117729 22.044061 22.043574 15.958838 15.956615 15.956026 15.955838 15.958262 15.954414 15.954415 15.955854 15.954831 15.954314 15.955690 2.195288 2.533747 2.637764 2.317994 2.112968 1.556204 1.658019 1.726716 1.731050 1.653983 1.560547 1.817107 1.675166 1.473347 1.669199 1.534302 1.363284 1.664515 1.541294 1.325557 1.365160 1.231726 1.400160 1.276068 1.990414 1.565403 2.132374 1.880798 1.634042 1.109022 1.462071 1.439088 1.492784 1.774544 1.846860 1.930323 1.566423 2.355643 2.376315 1.674626 1.732738 1.829700 1.517302 1.654600 2.347004 1.965726 1.892111 1.559860 1.420675 1.589311 1.194974 1.396443 1.681598 1.664926 1.425010 1.252566 1.356167 1.621796 1.771715 1.322452 1.624370 2.039485 2.192975 1.513058 1.662959 1.251518 1.540697 1.437041 1.355547 1.472424 1.624047 1.652238 1.352601 1.425763 2.011229 1.468740 1.502576 1.422797 1.628931 1.966496 2.176273 1.732609 1.847330 1.676883 1.940809 2.180397 1.630053 2.120099 1.920760 2.204776 2.347614 1.924212 2.233687 2.184300 2.141366 1.744698 1.744250 2.987470 2.298436 2.137956 2.006923 2.453592 2.085389 2.358672 2.229713 2.603947 2.370864 2.312854 1.967815 2.583010 2.553055 2.723784 2.458298 2.554485 2.606228 2.766520 2.741712 2.704722 2.974317 2.877088 2.964820 2.730509 2.859315 2.886987 2.883854 2.844391 2.922749 2.921941 2.914864 2.873729 2.935273 2.913751 2.552464 2.780741 2.694316 2.843264 2.816212 2.570088 2.746753 2.718551 3.230449 3.212614 2.923325 3.944394 3.016156 5.101375 5.193976 5.456083 57.410879 57.397949 57.408525 57.390282 57.395789 57.400391 57.405159 57.395599 57.403095 57.395004 57.381908 80.072418 80.077324 105.846433 105.842315 105.840887 7.558761591300D+02 PT5813.700S Sat Sep 2 10:32:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.270322 -0.169526 -0.195376 -0.431546 -0.404626 0.235480 0.325708 -0.395861 0.209960 0.113174 -0.360367 0.139896 -0.361259 -0.239167 -0.212184 -0.527856 0.229325 0.333264 0.245417 0.359504 0.249783 0.231984 0.231494 0.219475 0.206437 0.237193 0.00000 -10.04725 -10.02538 -9.97432 -9.97261 -9.95095 -9.93318 -9.92862 -9.91612 -9.91524 -9.91177 -9.90781 -0.99307 -0.97531 -0.96108 -0.90992 -0.83875 -0.78638 -0.73305 -0.68781 -0.68383 -0.64161 -0.62569 -0.60101 -0.56599 -0.54857 -0.52507 -0.48729 -0.48152 -0.47142 -0.44479 -0.43647 -0.42832 -0.41593 -0.40888 -0.40460 -0.38622 -0.37274 -0.37252 -0.36705 -0.35216 -0.34341 -0.33620 -0.32194 -0.31023 -0.28805 -0.27656 -0.25105 -0.24766 -0.24403 -0.21993 -0.21051 -0.18913 -0.10367 -0.03950 -0.02970 0.00069 0.03666 0.04149 0.04928 0.06917 0.08490 0.09085 0.09758 0.10728 0.12381 0.12886 0.14131 0.14390 0.15789 0.16746 0.17153 0.17317 0.18969 0.19779 0.20904 0.21632 0.22012 0.23012 0.24426 0.24804 0.25263 0.26672 0.26840 0.27785 0.29480 0.30118 0.30245 0.30927 0.31505 0.31919 0.33861 0.34719 0.35177 0.36116 0.36953 0.37995 0.38414 0.39281 0.39766 0.40984 0.41850 0.42495 0.43224 0.43892 0.44860 0.45846 0.47943 0.48644 0.49506 0.52293 0.53179 0.54759 0.55073 0.56037 0.57672 0.58572 0.60290 0.62779 0.63291 0.66151 0.68707 0.70011 0.71752 0.73635 0.75916 0.77241 0.78508 0.80626 0.82577 0.85041 0.86236 0.87312 0.88791 0.90855 0.92163 0.92923 0.94706 0.95844 0.96763 0.98240 1.01724 1.03430 1.04740 1.07158 1.09025 1.11116 1.12851 1.14196 1.16918 1.18732 1.24569 1.31545 1.32581 1.36660 1.44565 1.46513 1.63162 1.72492 1.81800 22.25518 22.39020 22.44973 22.51315 22.53349 22.55318 22.56727 22.65810 22.66750 22.72224 22.77164 31.43771 31.50126 41.52372 41.54951 41.57899 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85937 0.94292 0.90828 1.20910 1.03446 1.19165 0.40068 0.21879 0.37199 1.13253 0.85913 0.97683 0.86010 1.18137 1.03371 1.15669 0.33242 0.37124 0.31129 1.13253 0.85917 0.97784 0.84206 1.02424 1.07448 1.27834 0.21962 0.38722 0.42785 1.15909 0.83116 0.81986 0.75003 0.96417 1.16944 1.00134 0.10005 0.45704 0.20841 1.15917 0.83110 0.82899 0.72437 0.97882 1.14666 0.99613 0.09170 0.46014 0.20457 1.17431 0.81394 0.75198 0.43368 0.89153 0.88666 0.83875 -0.09027 -0.10210 0.09576 1.17438 0.81408 0.76332 0.34531 0.84461 0.84828 0.87814 -0.12236 0.18340 -0.06787 1.17432 0.81402 0.74528 0.57079 0.91083 0.80376 0.90519 0.03440 0.23277 0.16101 1.17446 0.81383 0.77496 0.35033 0.89467 0.79746 0.83080 0.01268 -0.02390 0.12514 1.17451 0.81398 0.78767 0.26202 0.82818 0.76122 0.90287 0.04679 0.16212 0.13558 1.17440 0.81403 0.75389 0.54975 0.91359 0.87863 0.81296 0.08219 0.15092 0.22990 1.17445 0.81440 0.78939 0.12533 0.87535 0.79328 0.83451 0.05862 0.16260 0.21706 1.17431 0.81411 0.74713 0.52834 0.89021 0.90662 0.84266 0.07465 0.14166 0.24428 1.17437 0.81418 0.75032 0.53395 0.90635 0.89306 0.81905 0.05005 0.14751 0.17708 1.17443 0.81411 0.75603 0.54002 0.92690 0.87111 0.79981 0.14666 0.03135 0.16505 1.17435 0.81430 0.74898 0.68996 0.94525 0.83229 0.85661 0.19655 0.14089 0.13725 0.51271 0.27602 0.48670 0.18275 0.51596 0.25116 0.48288 0.16775 0.51538 0.24375 0.51568 0.25372 0.51574 0.25648 0.50999 0.25007 0.51236 0.27299 0.51325 0.24391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.269556 -0.215317 -0.223359 -0.460600 -0.421626 0.305772 0.338714 -0.352367 0.249572 0.125069 -0.360255 0.155017 -0.363971 -0.265932 -0.225472 -0.536434 0.211273 0.330548 0.232880 0.349375 0.240863 0.230596 0.227781 0.239945 0.214647 0.242837 0.00000 1.34335790e+00 -1.47520711e-01 -4.38582304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4145 -0.3750 -1.1148 3.6114 -102.2739 -84.2396 -86.6146 -4.0693 1.0370 -9.6131 -11.2312 6.8031 4.4281 -4.0693 1.0370 -9.6131 170.2317 21.3135 23.2558 14.1188 25.2137 43.8445 -34.0430 14.0754 16.5008 -4.3815 -4457.5283 -729.4861 -578.1969 -199.0185 8.0907 -160.6926 139.9758 101.6230 164.1708 -719.5154 -664.9189 -212.6608 -1.6684 13.0318 -47.8675 0 -759.4104072 8.628E-9 5.233E-5 -8.3501283,5.0579461,3.2921822,-3.0254588,0.7709584,-7.1470862 C01 [X(C11H10N2O3)] 1.3433579 -0.1475207 -0.4385823 @ -0.000112882 -0.000117943 0.000034718 -0.000069806 0.000003274 -0.000092829 0.000126786 0.000019461 0.000016728 0.000061531 -0.000042884 -0.000045793 -0.000045453 0.000026316 -0.000034616 -0.000009196 0.000100822 0.000010915 0.000035165 -0.000071706 -0.000001984 -0.000115787 -0.000004162 -0.000093621 0.000098685 0.000050584 0.000007278 0.000103380 0.000041305 0.000109402 0.000004377 -0.000053150 0.000047884 -0.000126146 -0.000032625 0.000044050 0.000019383 0.000002935 -0.000040223 0.000030856 -0.000094191 -0.000037516 -0.000055477 0.000057596 0.000022325 -0.000070229 0.000066202 0.000051279 0.000030553 0.000015507 0.000019107 0.000005837 0.000036097 0.000009632 0.000004818 0.000007504 -0.000005861 0.000009978 0.000003606 0.000009239 0.000019638 0.000019897 -0.000006301 -0.000011817 0.000010527 0.000004164 0.000011005 -0.000019536 -0.000020961 0.000034117 0.000028920 0.000000758 0.000004270 -0.000023598 0.000034213 0.000016413 -0.000030759 -0.000041987 208.12929999999994 AuxInfo=1/0/N:16,14,15,11,13,8,6,7,9,10,12,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s6s7;s1s6;s2s5s7;s6;s3s4s5;s9;s11;s13s14;s1;s8;s4;s11;s5;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000152428 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,14,15,11,13,8,6,7,9,10,12,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s6s7;s1s6;s2s5s7;s6;s3s4s5;s9;s11;s13s14;s1;s8;s4;s11;s5;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9396.inp" -scrdir="/scratch/" chk=000152428-Freq.chk nprocshared=8 mem=21GB #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 000152428 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000057 0.023277 0.006210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.929688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.8553902667 180 424 180 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,14,15,11,13,8,6,7,9,10,12,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s6s7;s1s6;s2s5s7;s6;s3s4s5;s9;s11;s13s14;s1;s8;s4;s11;s5;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750446 0.000000 6.028744 4.723771 0.000000 4.255985 3.557048 2.389729 0.000000 4.185239 2.375337 2.399959 2.226968 0.000000 2.398689 3.349532 6.136391 3.867127 4.605213 0.000000 3.036386 2.510367 3.567332 1.420114 2.308751 2.571173 0.000000 2.872389 3.215020 4.815035 2.467825 3.659654 1.466929 1.373748 0.000000 1.390896 3.137800 6.667551 4.609711 4.833486 1.434819 3.242129 2.562630 0.000000 2.991107 1.255767 3.578574 2.324947 1.418056 3.294868 1.506430 2.616255 3.465507 0.000000 3.688682 4.505002 7.216662 4.898117 5.806685 1.423964 3.728423 2.480491 2.446823 4.520939 0.000000 4.854412 3.566593 1.254333 1.403089 1.418005 4.923595 2.354469 3.660030 5.433985 2.368906 6.041381 0.000000 2.472539 4.120972 8.044761 6.000825 6.100894 2.474155 4.612673 3.844037 1.417277 4.707035 2.815363 6.802249 0.000000 4.223827 5.248743 8.505648 6.224992 6.902543 2.476362 4.969444 3.791881 2.838948 5.537381 1.408152 7.298091 2.451074 0.000000 3.744174 5.071963 8.860999 6.683666 7.016135 2.852480 5.319184 4.317665 2.451933 5.601402 2.434757 7.616532 1.410984 1.414165 0.000000 1.465294 3.322946 6.917361 5.462596 4.931750 3.739367 4.318549 4.320378 2.450674 3.885398 4.896953 5.810059 2.878283 5.132505 4.288917 0.000000 3.815733 4.269415 5.026511 2.656269 4.362405 2.170468 2.100731 1.101561 3.427838 3.538447 2.695377 4.023498 4.601514 4.082995 4.859105 5.280450 0.000000 4.892900 4.525213 2.709019 1.018286 3.200201 4.263660 2.175352 2.800681 5.157598 3.316075 5.139291 2.119719 6.538139 6.520840 7.115700 6.170830 2.573648 0.000000 4.560575 5.080015 7.166492 4.852575 6.046388 2.170867 3.908184 2.657370 3.437745 4.898377 1.096948 6.074955 3.912279 2.171817 3.429821 5.862198 2.474962 4.929228 0.000000 4.804374 2.720129 2.736795 3.203878 1.019145 5.453112 3.297922 4.622529 5.532237 2.161141 6.653210 2.145562 6.711414 7.667995 7.679676 5.310570 5.366956 4.138913 6.939069 0.000000 2.746018 4.487055 8.610650 6.715984 6.562813 3.467230 5.342269 4.740377 2.184376 5.221496 3.908892 7.385647 1.093670 3.436853 2.168730 2.555769 5.558960 7.314445 5.005833 7.061947 0.000000 5.317248 6.223302 9.348752 7.055784 7.832029 3.463903 5.870557 4.655724 3.933365 6.495091 2.175849 8.168140 3.444493 1.094475 2.183713 6.204588 4.778388 7.274824 2.503317 8.603533 4.341504 0.000000 4.635596 5.956610 9.921674 7.769981 8.011239 3.947920 6.395486 5.412913 3.440595 6.593369 3.430976 8.672786 2.170542 2.181392 1.095629 4.935353 5.935743 8.211291 4.339580 8.623052 2.487010 2.520506 0.000000 2.124072 3.090410 7.247141 5.882881 5.050616 4.032595 4.666811 4.726526 2.737322 3.969967 5.076342 6.118304 2.885748 5.170098 4.227709 1.105174 5.764647 6.686889 6.067990 5.297552 2.432372 6.203934 4.766060 0.000000 2.133534 4.382717 7.858577 6.297682 5.975160 4.180198 5.152109 4.938263 2.815167 4.907588 5.169467 6.760523 2.857136 5.199307 4.205077 1.107553 5.793755 6.908862 6.184178 6.391723 2.292966 6.220816 4.697389 1.817117 0.000000 2.046425 3.469071 6.498183 5.358161 4.640785 4.435089 4.425677 4.704731 3.318825 3.867038 5.716046 5.505082 3.947370 6.108511 5.353036 1.099530 5.643522 6.082292 6.602588 4.914931 3.648898 7.194626 6.030356 1.802681 1.804333 0.000000 C11H10N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,14,15,11,13,8,6,7,9,10,12,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s4;s6s7;s1s6;s2s5s7;s6;s3s4s5;s9;s11;s13s14;s1;s8;s4;s11;s5;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1344048 0.3200954 0.2727489 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= 35346 LenC2= 6194 LenP2D= 20945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.66D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.074261795407 -759.140544982732 -0.066283187325 -759.254925509636 -0.114380526904 -758.593212782535 0.661712727101 -759.363251888419 -0.770039105884 -759.406849269269 -0.043597380851 -759.409798257511 -0.002948988242 -759.410367330730 -0.000569073218 -759.410413406965 -0.000046076235 -759.410421311681 -0.000007904716 -759.410390139356 0.000031172324 -759.410389899284 0.000000240073 -759.410390397598 -0.000000498315 -759.410390434015 -0.000000036416 -759.410390463450 -0.000000029436 -759.410390464798 -0.000000001347 -759.410390464882 -0.000000000085 -759.410390464916 -0.000000000033 -759.410390464914 0.000000000001 -759.410390465 19 7.558762098171e+02 -3.861453139888e+03 1.302311149339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 2818572288 MDV= 2685763476 LenX= 2685763476 LenY= 2685730635 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 1.04D+03 2.50D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 2.13D+02 2.48D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 9.85D-01 1.18D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 1.05D-03 2.51D-03. 62 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 2.77D-07 8.07D-05. 12 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 2.54D-11 5.63D-07. 3 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 7.48D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 389 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.490 9.988 140.742 -10.397 5.958 79.196 566.896 34.259 286.461 -29.535 26.496 140.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1032.400S Sat Sep 2 10:34:26 2017 -18.79573 -18.75778 -18.75562 -14.05499 -14.05133 -10.04725 -10.02537 -9.97431 -9.97262 -9.95095 -9.93318 -9.92862 -9.91612 -9.91524 -9.91176 -9.90781 -0.99306 -0.97531 -0.96108 -0.90992 -0.83875 -0.78638 -0.73305 -0.68781 -0.68384 -0.64161 -0.62569 -0.60101 -0.56599 -0.54857 -0.52507 -0.48729 -0.48151 -0.47142 -0.44478 -0.43647 -0.42832 -0.41593 -0.40888 -0.40460 -0.38623 -0.37275 -0.37252 -0.36705 -0.35216 -0.34341 -0.33620 -0.32194 -0.31023 -0.28805 -0.27656 -0.25105 -0.24766 -0.24403 -0.21993 -0.21051 -0.18913 -0.10368 -0.03950 -0.02970 0.00070 0.03666 0.04149 0.04928 0.06917 0.08490 0.09085 0.09759 0.10728 0.12382 0.12886 0.14131 0.14391 0.15787 0.16747 0.17151 0.17316 0.18969 0.19780 0.20904 0.21635 0.22009 0.23012 0.24428 0.24807 0.25262 0.26676 0.26839 0.27784 0.29482 0.30118 0.30244 0.30926 0.31507 0.31920 0.33862 0.34718 0.35178 0.36117 0.36954 0.37998 0.38416 0.39281 0.39766 0.40984 0.41848 0.42496 0.43224 0.43895 0.44861 0.45846 0.47944 0.48647 0.49507 0.52295 0.53178 0.54758 0.55074 0.56035 0.57672 0.58572 0.60290 0.62780 0.63290 0.66155 0.68705 0.70011 0.71751 0.73633 0.75916 0.77240 0.78508 0.80626 0.82577 0.85040 0.86234 0.87312 0.88788 0.90853 0.92163 0.92923 0.94705 0.95843 0.96765 0.98240 1.01724 1.03430 1.04737 1.07159 1.09026 1.11115 1.12854 1.14199 1.16917 1.18733 1.24569 1.31543 1.32580 1.36662 1.44565 1.46513 1.63164 1.72495 1.81801 22.25519 22.39020 22.44973 22.51314 22.53350 22.55319 22.56728 22.65811 22.66750 22.72224 22.77164 31.43772 31.50126 41.52371 41.54950 41.57899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.269584 -0.215289 -0.223334 -0.460631 -0.421634 0.305593 0.338728 -0.352235 0.249807 0.125053 -0.360134 0.154965 -0.363962 -0.265982 -0.225485 -0.536554 0.211228 0.330558 0.232839 0.349363 0.240815 0.230615 0.227774 0.239972 0.214643 0.242871 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 O O O N N C C C C C C C C C C C -0.269584 -0.215289 -0.223334 -0.130073 -0.072271 0.305593 0.338728 -0.141007 0.249807 0.125053 -0.127294 0.154965 -0.123147 -0.035367 0.002289 0.160932 0.00000 -1.34310544e+00 -1.30588517e-02 -4.64091447e-01 2.63489801e+02 9.98768177e+00 1.40742390e+02 -1.03971752e+01 5.95751484e+00 7.91956976e+01 -7.6427 -5.5609 -0.0008 -0.0008 0.0004 7.6572 47.4178 50.4447 73.1193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.3810 50.4245 73.1075 107.5748 150.1012 161.7761 195.6446 209.7166 244.8855 260.9792 282.1443 329.7560 368.6683 408.0536 441.4531 483.0366 514.8665 528.8537 547.1296 557.9422 603.9843 623.8342 634.5594 706.2294 709.6266 728.6618 750.0123 755.1860 756.6953 779.3852 841.3914 857.6238 872.3941 936.6449 973.8074 978.0242 985.1974 1044.7297 1104.5229 1110.7960 1117.7017 1154.9557 1175.8146 1201.6491 1225.8417 1241.7935 1277.1762 1296.6551 1307.6002 1316.5604 1382.5514 1395.5471 1427.1494 1445.3005 1465.2174 1470.6527 1489.2701 1577.6444 1602.1306 1643.2284 1675.6711 1708.1816 2967.6958 3065.0038 3074.2348 3123.2468 3129.8895 3137.2532 3160.3296 3173.0790 3603.6380 3604.6954 5.3130 7.8454 3.7546 3.4946 5.4033 7.1635 6.8514 1.5654 3.7983 3.2162 4.1305 3.1620 9.8064 5.1599 4.2133 3.5347 2.8444 1.4838 4.0936 4.1242 6.8789 10.2676 1.1105 4.7495 8.7721 4.6185 3.5093 1.8585 4.1526 4.1105 1.4655 2.0585 2.9820 1.3982 1.3299 3.4042 8.1226 2.2365 4.3294 1.2798 1.9263 1.3673 1.0964 1.8624 2.8743 2.6868 1.5677 3.8727 2.2456 2.1816 5.2396 1.9022 1.3742 1.8028 1.0894 1.0828 2.2499 6.8423 6.0883 8.8933 8.4759 8.4587 1.0334 1.1027 1.0874 1.0878 1.1004 1.0887 1.0939 1.0985 1.0789 1.0822 0.0070 0.0118 0.0118 0.0238 0.0717 0.1105 0.1545 0.0406 0.1342 0.1291 0.1937 0.2026 0.7853 0.5062 0.4838 0.4859 0.4442 0.2445 0.7220 0.7564 1.4785 2.3543 0.2635 1.3957 2.6026 1.4448 1.1631 0.6245 1.4009 1.4711 0.6113 0.8921 1.3371 0.7227 0.7430 1.9185 4.6450 1.4382 3.1119 0.9304 1.4178 1.0746 0.8931 1.5844 2.5448 2.4411 1.5067 3.8363 2.2622 2.2280 5.9009 2.1827 1.6491 2.2187 1.3780 1.3798 2.9401 10.0339 9.2076 14.1485 14.0221 14.5419 5.3624 6.1031 6.0548 6.2516 6.3514 6.3135 6.4372 6.5167 8.2548 8.2851 1.0197 0.9806 6.6402 1.5443 0.8042 4.6173 0.5576 0.9030 0.9900 2.4536 0.5054 4.5790 13.8084 2.0089 12.6837 0.9900 16.8715 45.9716 4.9654 8.0349 11.6623 44.9825 164.8351 3.1420 25.4470 5.7916 17.2467 32.1860 63.0797 36.7342 17.1010 15.1180 2.6518 3.4531 0.4072 57.5588 38.2434 9.2529 32.0569 0.7484 28.2184 1.2905 12.5989 95.5454 25.7108 87.0587 38.0504 236.6567 149.7743 64.8359 16.4942 14.2125 12.8995 12.1161 32.8294 29.1180 31.2893 17.7283 33.1113 148.5214 131.5845 799.2511 69.7198 30.9351 24.1442 6.9378 17.6159 6.7236 25.4106 23.0178 88.3603 49.1684 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.13 -0.13 -0.17 0.04 -0.01 0.06 0.11 0.02 0.07 -0.11 -0.08 -0.09 0.14 0.02 0.01 -0.08 -0.01 0.00 -0.11 0.01 0.02 -0.18 0.03 0.02 -0.04 -0.07 -0.10 0.03 0.05 0.03 0.02 -0.02 0.02 0.05 0.07 0.04 0.10 0.08 0.05 0.16 0.10 0.05 0.20 -0.01 0.00 -0.19 -0.01 0.08 -0.29 0.07 0.14 -0.18 0.04 0.02 -0.01 -0.12 -0.14 0.24 0.08 0.04 0.14 0.10 0.06 0.24 0.13 0.07 0.32 0.09 0.08 -0.19 -0.09 -0.06 -0.12 -0.06 -0.01 -0.33 0.15 -0.08 0.06 -0.04 -0.22 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