Gaussian 09 GINC-KIMIK2073 CBGUSER 000284843 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:15,8,9,11,12,7,6,10,13,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s8s10;s9s10;s2s4s7;s3s4s5;s1;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18056.inp" -scrdir="/scratch/" chk=000284843.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 000284843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 7 8 8 9 9 10 10 11 12 15 15 15 10 15 13 14 13 14 22 14 26 27 7 8 9 13 16 17 11 18 12 19 11 12 20 21 23 24 25 1.3756 1.4484 1.2064 1.2091 1.4255 1.4421 1.0255 1.4111 1.0072 1.0137 1.4986 1.4108 1.3988 1.5206 1.1125 1.1169 1.3868 1.0918 1.3995 1.0904 1.4134 1.399 1.0886 1.0849 1.0934 1.0985 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 13 14 14 14 26 7 7 8 6 6 6 13 13 16 6 6 11 6 6 12 1 1 11 8 8 10 9 9 10 2 2 4 3 3 4 1 1 1 23 23 24 1 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 15 14 22 22 26 27 27 8 9 9 13 16 17 16 17 17 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 4 7 7 4 5 5 23 24 25 24 25 25 117.9456 123.8766 118.3286 117.7745 121.4051 116.4656 114.4578 119.6402 120.6486 119.7095 113.8089 111.7903 109.9217 108.5993 107.8885 104.3362 120.5492 119.6435 119.8073 120.801 120.2105 118.9879 112.5718 125.7925 121.6349 118.7692 121.837 119.3928 118.5351 119.8294 121.6343 122.1748 123.6964 114.1243 124.2493 122.1502 113.3723 110.3683 101.6766 110.3843 110.9751 112.0641 110.9138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 14 14 22 22 13 13 22 22 26 26 27 27 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 16 16 17 17 6 6 18 18 6 6 19 19 1 1 12 12 1 1 11 11 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 11 12 23 24 25 2 7 2 7 3 5 3 5 3 4 3 4 13 16 17 13 16 17 11 18 11 18 12 19 12 19 2 4 2 4 2 4 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 -178.4296 1.8772 -63.0084 179.1756 61.4232 14.7061 -166.0334 -166.9717 12.2887 34.8623 -150.5379 -143.4685 31.1313 -158.7596 26.5123 -11.0005 174.2714 -66.6164 169.8903 54.5163 113.8655 -9.6278 -125.0018 -179.9314 0.0343 -0.4087 179.557 179.8429 0.1447 0.3251 -179.3731 131.243 -48.0046 -103.5462 77.2063 8.9826 -170.265 0.3015 179.9211 -179.6642 -0.0446 -0.1387 -179.7621 179.563 -0.0603 -179.8223 0.5486 -0.1146 -179.7438 179.6996 -0.6842 0.0324 179.6486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5893 LenP2D= 19695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.73D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00205 0.00383 0.01031 0.01101 0.01251 0.01336 0.01656 0.01815 0.01978 0.02012 0.02047 0.02074 0.02091 0.02100 0.02107 0.02129 0.02225 0.03625 0.04545 0.05508 0.06343 0.09965 0.10607 0.10737 0.13784 0.15034 0.15688 0.15883 0.15988 0.16002 0.16003 0.16024 0.16066 0.16192 0.16565 0.21170 0.21961 0.22888 0.23031 0.23786 0.24037 0.24795 0.25113 0.25266 0.26310 0.28710 0.29562 0.31838 0.32483 0.32795 0.33862 0.34233 0.34401 0.34552 0.34679 0.34907 0.35228 0.35673 0.39088 0.39691 0.40698 0.41568 0.41669 0.43537 0.43672 0.44915 0.45339 0.45926 0.46401 0.48206 0.51915 0.52992 0.87907 1.01525 RFO step: Lambda=-2.80799843D-08. 1 2 3 0.00151976 0.00000195 0.00000000 0.00000127 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 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 2.64761 2.77077 2.36834 2.36825 2.65671 2.70673 1.93837 2.63811 1.92473 1.92330 2.86835 2.69159 2.67866 2.94092 2.08957 2.08889 2.65823 2.07280 2.67161 2.07281 2.68155 2.67900 2.06781 2.06738 2.09259 2.07786 2.09215 2.05322 2.21880 2.00706 2.05617 2.15817 2.03634 2.07665 2.11319 2.11503 2.05488 2.04857 1.93692 1.94111 1.83530 1.83936 1.84867 2.11912 2.08446 2.07954 2.12506 2.08221 2.07589 2.01339 2.17776 2.09203 2.09175 2.12090 2.07047 2.08352 2.08409 2.11554 2.18205 2.10955 1.99154 2.18429 2.14956 1.94897 1.94338 1.83368 1.94204 1.91435 1.91395 1.91492 -3.11635 0.02139 -1.08401 3.12807 1.05699 0.10502 -3.04657 -3.08977 0.04183 0.29080 -2.87940 -2.79628 0.31671 -2.94516 0.22437 0.02832 -3.08533 -1.53330 2.63946 0.58617 1.59357 -0.51685 -2.57014 3.12522 -0.02862 -0.00215 3.12720 -3.12497 0.02278 0.00238 -3.13306 3.10520 -0.02685 -1.01533 2.13580 0.93373 -2.19833 0.00063 3.12976 -3.12875 0.00038 -0.00109 -3.13449 3.13437 0.00097 3.13867 0.00919 0.00073 -3.12876 -3.13808 -0.00484 -0.00050 3.13275 -0.00001 0.00001 0.00004 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00006 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00010 0.00007 0.00002 -0.00018 0.00009 0.00000 -0.00010 0.00010 0.00000 0.00012 0.00001 -0.00002 -0.00006 0.00000 -0.00007 0.00002 -0.00005 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00007 -0.00011 0.00018 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00007 -0.00007 -0.00007 0.00016 0.00028 -0.00012 0.00000 0.00046 0.00047 0.00074 0.00075 0.00071 0.00070 0.00013 0.00012 0.00100 0.00098 0.00108 0.00073 0.00072 0.00081 -0.00028 -0.00035 -0.00003 -0.00010 0.00028 0.00025 0.00002 -0.00001 0.00031 0.00020 0.00035 0.00024 0.00025 0.00013 0.00000 -0.00004 0.00007 0.00003 0.00000 0.00000 0.00004 0.00003 -0.00002 0.00002 0.00003 0.00007 0.00003 0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00004 -0.00005 -0.00010 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00007 0.00004 -0.00013 -0.00013 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00003 0.00010 0.00001 -0.00013 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00004 0.00005 -0.00010 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00001 0.00008 0.00022 0.00000 -0.00001 0.00000 0.00005 -0.00010 -0.00021 -0.00035 0.00018 0.00001 0.00044 0.00027 0.00102 0.00118 -0.00024 -0.00008 -0.00101 -0.00095 -0.00101 -0.00082 -0.00076 -0.00081 0.00019 0.00017 0.00000 -0.00001 -0.00016 -0.00019 0.00003 0.00000 0.00139 0.00152 0.00144 0.00158 0.00137 0.00151 -0.00004 0.00004 -0.00002 0.00005 -0.00003 -0.00006 0.00000 -0.00003 0.00018 0.00011 0.00004 -0.00003 -0.00016 -0.00012 -0.00001 0.00003 -0.00002 0.00004 0.00006 -0.00004 -0.00009 0.00007 -0.00001 0.00005 0.00002 0.00000 -0.00005 0.00006 -0.00004 0.00005 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00011 -0.00011 -0.00031 0.00006 -0.00002 -0.00006 0.00007 -0.00002 0.00015 0.00011 -0.00001 -0.00019 -0.00002 -0.00008 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00017 0.00018 0.00006 0.00008 -0.00015 -0.00003 -0.00004 -0.00001 0.00004 0.00002 0.00002 0.00008 0.00017 -0.00007 -0.00007 -0.00007 0.00021 0.00018 -0.00032 -0.00035 0.00064 0.00048 0.00117 0.00101 0.00173 0.00189 -0.00011 0.00005 -0.00001 0.00003 0.00007 -0.00008 -0.00004 0.00000 -0.00009 -0.00018 -0.00002 -0.00011 0.00012 0.00006 0.00005 -0.00001 0.00170 0.00172 0.00179 0.00182 0.00162 0.00164 -0.00004 -0.00001 0.00005 0.00008 -0.00002 -0.00007 0.00004 -0.00001 0.00016 0.00012 0.00007 0.00004 -0.00014 -0.00009 -0.00004 0.00001 2.64759 2.77081 2.36840 2.36821 2.65663 2.70681 1.93836 2.63816 1.92475 1.92330 2.86830 2.69165 2.67862 2.94096 2.08957 2.08889 2.65821 2.07281 2.67161 2.07280 2.68157 2.67898 2.06781 2.06738 2.09258 2.07785 2.09214 2.05319 2.21877 2.00717 2.05606 2.15786 2.03641 2.07662 2.11313 2.11510 2.05487 2.04872 1.93703 1.94110 1.83512 1.83935 1.84859 2.11914 2.08442 2.07956 2.12506 2.08223 2.07588 2.01340 2.17776 2.09202 2.09173 2.12092 2.07046 2.08355 2.08409 2.11551 2.18204 2.10938 1.99173 2.18435 2.14964 1.94882 1.94336 1.83364 1.94203 1.91438 1.91397 1.91494 -3.11626 0.02157 -1.08408 3.12800 1.05692 0.10523 -3.04639 -3.09009 0.04147 0.29144 -2.87892 -2.79511 0.31772 -2.94343 0.22625 0.02821 -3.08529 -1.53331 2.63949 0.58624 1.59349 -0.51689 -2.57014 3.12513 -0.02880 -0.00217 3.12709 -3.12484 0.02284 0.00244 -3.13307 3.10689 -0.02513 -1.01353 2.13762 0.93535 -2.19668 0.00059 3.12975 -3.12870 0.00046 -0.00111 -3.13456 3.13441 0.00096 3.13883 0.00931 0.00080 -3.12872 -3.13822 -0.00492 -0.00055 3.13275 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.007921 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.865485e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 15 15 15 10 15 13 14 13 14 22 14 26 27 7 8 9 13 16 17 11 18 12 19 11 12 20 21 23 24 25 1.4011 1.4662 1.2533 1.2532 1.4059 1.4323 1.0257 1.396 1.0185 1.0178 1.5179 1.4243 1.4175 1.5563 1.1058 1.1054 1.4067 1.0969 1.4138 1.0969 1.419 1.4177 1.0942 1.094 1.1073 1.0996 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 13 13 14 14 14 26 7 7 8 6 6 6 13 13 16 6 6 11 6 6 12 1 1 11 8 8 10 9 9 10 2 2 4 3 3 4 1 1 1 23 23 24 1 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 15 14 22 22 26 27 27 8 9 9 13 16 17 16 17 17 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 4 7 7 4 5 5 23 24 25 24 25 25 117.6409 127.1277 114.9962 117.8099 123.6539 116.6739 118.9831 121.0767 121.182 117.7362 117.3744 110.9771 111.2173 105.1551 105.3878 105.921 121.4166 119.431 119.1487 121.7572 119.3019 118.9399 115.3588 124.7765 119.8643 119.8485 121.5187 118.6291 119.3771 119.4098 121.2114 125.0224 120.8682 114.1069 125.1505 123.1607 111.6675 111.3477 105.0621 111.2706 109.6839 109.6615 109.7166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 15 15 10 10 10 14 14 22 22 13 13 22 22 26 26 27 27 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 16 16 17 17 6 6 18 18 6 6 19 19 1 1 12 12 1 1 11 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 11 12 23 24 25 2 7 2 7 3 5 3 5 3 4 3 4 13 16 17 13 16 17 11 18 11 18 12 19 12 19 2 4 2 4 2 4 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 -178.5537 1.2258 -62.1093 179.2255 60.5613 6.0173 -174.5555 -177.0307 2.3964 16.6615 -164.9774 -160.2151 18.146 -168.7454 12.8553 1.6227 -176.7766 -87.8516 151.2299 33.585 91.305 -29.6134 -147.2583 179.0619 -1.6396 -0.1229 179.1755 -179.0475 1.305 0.1365 -179.511 177.9148 -1.5387 -58.174 122.3725 53.4987 -125.9548 0.0361 179.3221 -179.2643 0.0217 -0.0626 -179.5932 179.5861 0.0555 179.8328 0.5263 0.0417 -179.2648 -179.799 -0.2771 -0.0288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,8,9,11,12,7,6,10,13,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s8s10;s9s10;s2s4s7;s3s4s5;s1;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.351820 0.000000 8.485662 2.968659 0.000000 6.218304 2.306372 2.346075 0.000000 7.215147 4.137713 2.295360 2.384383 0.000000 4.153462 3.537403 5.200170 2.918875 4.978816 0.000000 5.650910 2.408983 4.389964 2.473104 4.838757 1.498607 0.000000 3.603466 3.909502 5.768910 3.554778 5.296284 1.410796 2.515424 0.000000 3.707938 4.699272 5.852500 3.574409 5.382581 1.398784 2.517858 2.429605 0.000000 1.375557 6.072188 7.312237 4.995505 6.273046 2.784192 4.282767 2.409863 2.405487 0.000000 2.319986 5.236936 6.816406 4.566911 5.942994 2.429467 3.794105 1.386767 2.808989 1.413385 0.000000 2.469891 5.867611 6.899002 4.593283 6.029123 2.433101 3.807566 2.814703 1.399496 1.399004 2.455425 0.000000 6.401841 1.206449 2.994718 1.425546 3.683536 2.529382 1.520576 3.159404 3.566739 5.090549 4.441998 4.755026 0.000000 7.347622 2.891105 1.209063 1.442104 1.411066 4.348576 3.835591 4.848701 4.938917 6.220800 5.778247 5.865198 2.530545 0.000000 1.448432 8.423521 9.319634 7.074288 7.964232 5.079504 6.555618 4.824968 4.273157 2.420231 3.663719 2.876465 7.380058 8.173951 0.000000 6.182260 3.015101 4.557951 2.870364 5.194738 2.172861 1.112524 3.445752 2.636819 4.811955 4.596801 4.032116 2.151505 4.135833 6.893846 0.000000 6.102174 2.538826 5.071247 3.395989 5.738556 2.152653 1.116896 2.784188 3.274153 4.775825 4.104350 4.465650 2.145446 4.661252 7.091183 1.760829 0.000000 4.468885 3.474410 5.652144 3.686429 5.394107 2.169337 2.715064 1.091792 3.416570 3.404465 2.149503 3.906453 3.050157 4.850163 5.780884 3.790270 2.688529 0.000000 4.608864 4.928786 5.816517 3.732855 5.552944 2.163475 2.733520 3.421041 1.090436 3.391967 3.899408 2.150993 3.778949 5.021512 4.937426 2.388703 3.548472 4.320771 0.000000 2.496492 5.834383 7.466294 5.330867 6.497434 3.427938 4.681943 2.168133 3.897220 2.166320 1.088587 3.430439 5.188037 6.430761 3.943997 5.569285 4.863774 2.503815 4.987591 0.000000 2.779187 6.782045 7.571045 5.345503 6.618318 3.412028 4.672193 3.899534 2.155455 2.173998 3.444534 1.084875 5.627823 6.543820 2.601781 4.702353 5.367634 4.991252 2.467619 4.331603 0.000000 5.446647 3.190607 3.168880 1.025526 2.576480 2.552378 2.590789 3.278571 2.868460 4.258883 4.072613 3.757172 2.114555 2.123605 6.189526 2.902441 3.650976 3.699669 3.045325 4.918161 4.431384 0.000000 2.096665 8.372092 8.921876 6.772877 7.439524 5.150097 6.573950 5.071738 4.214393 2.741453 4.042263 2.868158 7.273337 7.764883 1.093429 6.834935 7.257705 6.068423 4.750320 4.448984 2.401107 5.820637 0.000000 1.987124 9.282484 10.190546 7.972078 8.724814 6.015353 7.508733 5.584539 5.315510 3.257147 4.302841 3.930659 8.284449 9.022744 1.098487 7.915112 7.995108 6.452228 6.022811 4.324824 3.699217 7.109221 1.806148 0.000000 2.097103 8.623020 9.680180 7.389733 8.521898 5.135056 6.556763 5.048099 4.209378 2.730698 4.019834 2.870308 7.564666 8.585818 1.093743 6.775768 7.019365 6.039221 4.748871 4.420959 2.418829 6.515703 1.813932 1.805742 0.000000 6.438939 4.441412 3.174877 2.597058 1.007162 4.709571 4.862966 4.834575 5.073356 5.607582 5.291218 5.519328 3.874485 2.118157 7.208308 5.344898 5.767467 4.990669 5.402323 5.767586 6.120858 2.521792 6.694617 7.904079 7.846754 0.000000 8.118869 4.792392 2.515705 3.300789 1.013688 5.976148 5.767011 6.246384 6.394113 7.231510 6.876069 7.019956 4.515678 2.072100 8.855074 6.103474 6.622633 6.269444 6.537815 7.364217 7.582626 3.578947 8.293705 9.574584 9.454807 1.699215 0.000000 1.1777603 0.2724913 0.2464323 -10.03853 -10.01177 -9.97314 -9.95797 -9.92101 -9.91815 -9.91619 -9.91456 -9.91417 -9.91137 -0.99616 -0.99221 -0.97807 -0.85612 -0.82112 -0.79851 -0.72871 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80131 -18.74562 -18.74141 -14.03310 -14.02197 -10.03853 -10.01177 -9.97314 -9.95797 -9.92101 -9.91815 -9.91619 -9.91456 -9.91417 -9.91137 -0.99616 -0.99221 -0.97807 -0.85612 -0.82112 -0.79851 -0.72871 -0.69965 -0.67595 -0.63203 -0.58962 -0.57001 -0.54079 -0.51884 -0.51421 -0.49625 -0.47154 -0.45396 -0.44555 -0.43240 -0.41588 -0.40943 -0.40085 -0.39378 -0.38234 -0.37584 -0.36215 -0.35886 -0.35223 -0.34221 -0.32511 -0.31967 -0.29114 -0.28912 -0.24607 -0.24372 -0.23904 -0.22725 -0.21128 -0.19671 -0.05607 -0.04159 -0.03597 0.00765 0.04012 0.04714 0.08159 0.08290 0.08775 0.09234 0.10275 0.11027 0.12824 0.13592 0.14065 0.14802 0.15709 0.16505 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4.305722 2.453333 3.727232 2.893128 7.486012 7.838361 0.000000 6.273716 2.697654 4.923385 3.179118 5.486962 2.174466 1.105752 3.432065 2.714688 4.883840 4.611362 4.108859 2.131765 4.460744 6.976299 0.000000 6.244384 2.672478 5.115799 3.203659 5.435241 2.177210 1.105392 2.737641 3.415679 4.887434 4.118885 4.609141 2.134669 4.525952 7.257310 1.764980 0.000000 4.547063 4.479650 5.868636 3.631052 5.124598 2.183397 2.768532 1.096880 3.429831 3.434829 2.164474 3.921862 3.519813 4.854601 5.855976 3.762000 2.548159 0.000000 4.657789 4.552697 5.553563 3.670105 5.382380 2.175844 2.761579 3.430108 1.096881 3.433458 3.914624 2.168554 3.562928 4.814748 4.957403 2.508281 3.734968 4.341791 0.000000 2.561672 6.687683 7.454869 5.204440 6.034821 3.466964 4.748227 2.187565 3.911802 2.167700 1.094239 3.437111 5.546879 6.256637 4.024635 5.571395 4.841783 2.513107 5.008560 0.000000 2.792011 6.716929 7.193825 5.219140 6.249119 3.454287 4.728334 3.918893 2.171301 2.194084 3.454697 1.094008 5.557255 6.213624 2.593390 4.794708 5.543995 5.015689 2.481755 4.349471 0.000000 5.104880 3.220184 3.248422 1.025741 2.481200 2.271680 2.523615 2.748618 2.789934 3.898579 3.542391 3.581030 2.060904 2.115333 5.949541 3.295108 3.309942 3.145975 3.206662 4.336348 4.372591 0.000000 2.134979 8.536288 8.482353 6.631929 6.961804 5.225177 6.655652 5.141699 4.240046 2.784522 4.108912 2.884118 7.307203 7.379298 1.107349 6.953964 7.392639 6.144436 4.758379 4.536790 2.386629 5.653949 0.000000 2.048599 9.715293 9.891471 7.880717 8.259389 6.138555 7.646320 5.716749 5.370607 3.327559 4.431212 3.964536 8.469748 8.722218 1.099554 8.020389 8.196003 6.595200 6.053255 4.487305 3.687351 6.866782 1.804297 0.000000 2.133846 8.824334 9.344038 7.260505 8.074118 5.202536 6.636842 5.115356 4.225385 2.772314 4.086164 2.877598 7.624734 8.258616 1.107116 6.807001 7.232219 6.111301 4.745215 4.508887 2.391497 6.312004 1.810224 1.804469 0.000000 5.942082 4.739995 3.250435 2.546933 1.018526 4.427980 4.746161 4.400489 4.808865 5.124349 4.762059 5.148546 3.913438 2.135939 6.755966 5.558498 5.356638 4.584221 5.261246 5.191599 5.796653 2.303536 6.289189 7.464938 7.418646 0.000000 7.570273 5.021799 2.542404 3.269435 1.017768 5.756452 5.746627 5.969326 6.067160 6.737091 6.458427 6.553439 4.552145 2.064073 8.243893 6.402994 6.389006 6.105163 6.270069 6.937066 7.076714 3.486349 7.642954 8.971096 8.875528 1.754377 0.000000 1.0870680 0.2825384 0.2494992 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= 167 167 168 168 168 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5912 LenP2D= 19754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.66D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.191240105599 -722.023417314278 0.167822791321 -722.422939755403 -0.399522441125 -722.492792677628 -0.069852922225 -722.533331415974 -0.040538738346 -722.539462602207 -0.006131186233 -722.540159024314 -0.000696422107 -722.540183698163 -0.000024673849 -722.540187747186 -0.000004049023 -722.540168548152 0.000019199034 -722.540168658879 -0.000000110727 -722.540168905614 -0.000000246735 -722.540169044370 -0.000000138756 -722.540169065962 -0.000000021592 -722.540169067458 -0.000000001497 -722.540169067573 -0.000000000115 -722.540169067600 -0.000000000027 -722.540169067609 -0.000000000009 -722.540169068 18 7.198838570690e+02 -3.573612739034e+03 1.188623069066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34587988e+00 -1.93542964e+00 -4.29531782e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007616649 -0.000479240 -0.008551099 0.045978567 0.055607121 -0.011447903 0.057413751 0.024736665 0.022543267 -0.002867489 -0.004050674 -0.002306464 -0.002853735 0.009208586 0.002805869 0.003855012 0.000747965 0.006989622 -0.002803695 0.014043409 0.016270416 0.004765027 0.005769709 -0.002538664 0.001895751 -0.002596179 0.003897814 0.000862977 0.007282774 -0.010075733 -0.000123746 0.000001976 0.000099643 -0.004413635 -0.005579144 0.001631115 -0.030063516 -0.052350760 0.005375429 -0.049082594 -0.027383507 -0.020259680 -0.005464641 0.004313526 -0.012423135 -0.000240080 -0.002690338 -0.004202384 0.005243170 -0.005929566 -0.003957532 0.001821411 0.002597219 -0.000819101 0.001888328 -0.000448894 0.003863604 -0.002327693 0.000019845 -0.002718120 -0.003420462 -0.004776889 0.002151282 -0.000421052 0.001966740 -0.000110329 0.001855772 -0.008808517 0.002982120 -0.004030251 -0.006386362 0.003419767 -0.004295898 -0.001757381 0.007789794 -0.013310557 -0.000531755 -0.003932602 0.007755927 -0.002526331 0.003523004 0.057413751 0.015312959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.554356536339 -722.554432550286 -0.000076013947 -722.554432451756 0.000000098530 -722.554395920381 0.000036531375 -722.554395126927 0.000000793454 -722.554396473027 -0.000001346100 -722.554396537648 -0.000000064621 -722.554396575146 -0.000000037498 -722.554396575635 -0.000000000489 -722.554396576005 -0.000000000370 -722.554396576016 -0.000000000011 -722.554396576016 -0.000000000001 -722.554396576 12 7.191644051798e+02 -3.561370556897e+03 1.182845406845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.808805 -18.741890 -18.737682 -14.044127 -14.028997 -10.040999 -10.014181 -9.983078 -9.964983 -9.930769 -9.926974 -9.926117 -9.925798 -9.921997 -9.920347 -0.984556 -0.973065 -0.948706 -0.862715 -0.824826 -0.796952 -0.726540 -0.698657 -0.675137 -0.636806 -0.600863 -0.572204 -0.544821 -0.524325 -0.519324 -0.497035 -0.475598 -0.453664 -0.445970 -0.427597 -0.417861 -0.410253 -0.398951 -0.394052 -0.387974 -0.370968 -0.364845 -0.354759 -0.349746 -0.337616 -0.331054 -0.313476 -0.295332 -0.293270 -0.249222 -0.240912 -0.237885 -0.227150 -0.211813 -0.194272 -0.061520 -0.050335 -0.047408 0.014959 0.028459 0.033869 0.073175 0.077375 0.078983 0.085307 0.097077 0.108938 0.125730 0.135330 0.139356 0.142451 0.146870 0.154800 0.157557 0.164991 0.170673 0.182222 0.196703 0.205604 0.217191 0.218892 0.236005 0.248060 0.267222 0.276276 0.281788 0.283016 0.286837 0.292804 0.293253 0.313723 0.319699 0.322443 0.337146 0.344754 0.351798 0.368860 0.370484 0.376886 0.381516 0.396492 0.406899 0.407054 0.420200 0.424362 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13233 0.85936 0.94565 0.90178 1.11564 1.12058 1.19249 0.30440 0.29393 0.39831 1.13255 0.85914 0.97963 0.85427 1.15177 1.13255 1.08634 0.28274 0.36506 0.35505 1.13254 0.85916 0.97931 0.84531 1.05989 1.14146 1.17467 0.24601 0.40267 0.37711 1.15918 0.83110 0.82864 0.71936 0.98405 1.04555 1.08780 0.15911 0.27347 0.34993 1.15911 0.83135 0.82290 0.72502 1.02659 1.09918 1.01988 0.27862 0.40313 0.28365 1.17435 0.81398 0.74820 0.42021 0.85592 0.86112 0.87912 0.01145 -0.03466 -0.11017 1.17422 0.81412 0.72161 0.72185 0.84620 0.92458 0.92882 0.06408 0.22541 0.23512 1.17441 0.81405 0.75193 0.54448 0.85214 0.87186 0.88392 0.15544 0.21849 0.09071 1.17440 0.81401 0.75065 0.56375 0.84714 0.85794 0.90126 0.14138 0.11945 0.20852 1.17448 0.81404 0.77645 0.32672 0.78025 0.86627 0.87894 0.05806 -0.00114 0.01196 1.17435 0.81411 0.74990 0.54605 0.85987 0.85493 0.91064 0.13762 0.12022 0.18359 1.17432 0.81414 0.74641 0.52917 0.87018 0.88740 0.87852 0.15882 0.19984 0.09149 1.17461 0.81415 0.79471 0.25885 0.90459 0.78895 0.76543 0.04673 0.09186 0.11562 1.17453 0.81447 0.79549 0.13074 0.85015 0.80057 0.82698 0.08575 0.15434 0.09538 1.17435 0.81432 0.74854 0.68882 0.90010 0.79621 0.93864 0.17353 0.10709 0.19607 0.50623 0.23896 0.50640 0.23899 0.51490 0.23887 0.51490 0.24343 0.51084 0.23313 0.51488 0.23912 0.48877 0.17752 0.51169 0.26705 0.51260 0.23779 0.51136 0.26352 0.49228 0.19346 0.48712 0.16630 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.264469 -0.199105 -0.218133 -0.438198 -0.649426 0.380479 -0.656008 -0.357423 -0.378486 0.313968 -0.351266 -0.350285 0.244513 0.271609 -0.537668 0.254814 0.254609 0.246235 0.241673 0.256027 0.245993 0.333710 0.221261 0.249614 0.225119 0.314261 0.346582 0.00000 -2.80411389e+00 -1.38263250e+00 -1.22524760e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1273 -3.5143 -3.1143 8.5351 -113.9557 -80.1723 -85.5400 0.9346 -19.7464 -1.0697 -20.7331 13.0504 7.6826 0.9346 -19.7464 -1.0697 -234.9939 10.5616 -81.1569 -34.8555 -62.8438 -92.7468 -15.7663 -3.3981 -42.8059 7.8049 -4525.5041 -816.2476 -684.3903 -120.9344 -540.3263 -211.9178 -153.5373 -288.2573 -171.0230 -718.2325 -840.9103 -253.0531 -40.1118 -128.2818 -128.2010 0 -722.5543966 4.705E-9 1.788E-5 -15.4145194,9.702662,5.7118573,0.6948208,-14.6809708,-0.7953228 C01 [X(C10H12N2O3)] -2.8041139 -1.3826325 -1.2252476 @ 0.000015622 0.000005263 -0.000003205 0.000025106 0.000019644 0.000019630 -0.000034455 0.000004168 -0.000033516 0.000009993 0.000031156 0.000019526 -0.000019254 -0.000040037 -0.000007040 0.000013715 -0.000015606 0.000036074 -0.000036127 0.000005076 -0.000019908 -0.000021720 -0.000000300 -0.000022242 0.000004219 0.000016778 -0.000003755 -0.000015239 -0.000013499 0.000021303 0.000008866 0.000017539 0.000007377 -0.000003268 0.000000522 -0.000010608 -0.000016760 -0.000053982 -0.000053207 0.000053136 0.000018796 0.000021384 -0.000010913 -0.000014654 0.000020652 0.000016026 0.000000128 0.000009843 0.000001396 -0.000004557 0.000005825 -0.000001632 0.000000676 0.000004266 0.000002476 -0.000004148 -0.000002547 -0.000005192 -0.000000220 0.000006163 0.000003139 -0.000002365 0.000002843 0.000005602 -0.000008350 -0.000006125 0.000001800 0.000003403 0.000002049 0.000000931 0.000004255 0.000006726 0.000003460 -0.000001368 0.000004332 0.000003779 0.000024591 -0.000013031 -0.000004706 0.000007093 -0.000012810 196.11859999999996 AuxInfo=1/0/N:15,8,9,11,12,7,6,10,13,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s8s10;s9s10;s2s4s7;s3s4s5;s1;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000284843 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,8,9,11,12,7,6,10,13,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s8s10;s9s10;s2s4s7;s3s4s5;s1;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18907.inp" -scrdir="/scratch/" chk=000284843-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 000284843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000044 0.118672 0.032213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.217925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.8063629036 174 408 174 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,8,9,11,12,7,6,10,13,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s8s10;s9s10;s2s4s7;s3s4s5;s1;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.860963 0.000000 8.273291 2.967435 0.000000 6.112322 2.359979 2.385179 0.000000 6.745755 4.311734 2.330967 2.340313 0.000000 4.253169 3.777016 5.168549 2.829360 4.747234 0.000000 5.770499 2.448273 4.521139 2.487107 4.783918 1.517865 0.000000 3.684390 4.603078 5.814246 3.447945 4.964060 1.424328 2.562136 0.000000 3.761316 4.643721 5.640352 3.473019 5.117363 1.417484 2.557566 2.432535 0.000000 1.401053 6.495980 7.117858 4.870321 5.830622 2.855411 4.373181 2.445256 2.444351 0.000000 2.383175 5.915813 6.757039 4.436017 5.507259 2.469044 3.860284 1.406672 2.817786 1.419017 0.000000 2.497701 5.955251 6.612475 4.462237 5.651204 2.473346 3.865289 2.825067 1.413757 1.417664 2.454956 0.000000 6.619276 1.253271 3.019981 1.405871 3.683513 2.626438 1.556266 3.476293 3.501727 5.262748 4.730712 4.757109 0.000000 7.079458 2.994065 1.253223 1.432341 1.396026 4.229727 3.872615 4.738422 4.717946 5.959591 5.584286 5.572340 2.541451 0.000000 1.466228 8.723240 8.979298 6.946344 7.487456 5.161000 6.650969 4.897043 4.305721 2.453333 3.727232 2.893128 7.486012 7.838361 0.000000 6.273715 2.697655 4.923385 3.179118 5.486962 2.174466 1.105752 3.432065 2.714688 4.883840 4.611362 4.108859 2.131765 4.460744 6.976299 0.000000 6.244384 2.672479 5.115799 3.203659 5.435241 2.177210 1.105392 2.737641 3.415679 4.887434 4.118885 4.609141 2.134670 4.525953 7.257310 1.764980 0.000000 4.547062 4.479650 5.868636 3.631051 5.124598 2.183397 2.768532 1.096879 3.429831 3.434829 2.164473 3.921862 3.519814 4.854600 5.855975 3.761999 2.548159 0.000000 4.657789 4.552697 5.553564 3.670106 5.382380 2.175843 2.761579 3.430108 1.096881 3.433458 3.914624 2.168553 3.562928 4.814748 4.957402 2.508281 3.734968 4.341790 0.000000 2.561672 6.687683 7.454870 5.204440 6.034821 3.466964 4.748227 2.187565 3.911802 2.167699 1.094239 3.437111 5.546879 6.256636 4.024634 5.571395 4.841783 2.513107 5.008559 0.000000 2.792011 6.716929 7.193825 5.219140 6.249118 3.454287 4.728334 3.918893 2.171301 2.194085 3.454697 1.094008 5.557255 6.213623 2.593390 4.794707 5.543995 5.015688 2.481754 4.349470 0.000000 5.104881 3.220184 3.248422 1.025740 2.481200 2.271680 2.523615 2.748618 2.789935 3.898579 3.542390 3.581030 2.060904 2.115333 5.949541 3.295107 3.309942 3.145975 3.206662 4.336348 4.372591 0.000000 2.134980 8.536288 8.482354 6.631930 6.961805 5.225177 6.655652 5.141699 4.240046 2.784523 4.108912 2.884118 7.307203 7.379298 1.107349 6.953964 7.392639 6.144436 4.758379 4.536790 2.386629 5.653949 0.000000 2.048599 9.715293 9.891471 7.880717 8.259389 6.138555 7.646320 5.716749 5.370607 3.327559 4.431212 3.964536 8.469748 8.722217 1.099555 8.020389 8.196003 6.595200 6.053255 4.487305 3.687351 6.866783 1.804297 0.000000 2.133846 8.824333 9.344038 7.260505 8.074117 5.202535 6.636842 5.115355 4.225384 2.772314 4.086164 2.877597 7.624734 8.258616 1.107116 6.807001 7.232219 6.111300 4.745215 4.508886 2.391497 6.312004 1.810224 1.804469 0.000000 5.942082 4.739994 3.250434 2.546932 1.018526 4.427980 4.746160 4.400489 4.808865 5.124349 4.762059 5.148546 3.913437 2.135938 6.755965 5.558497 5.356638 4.584220 5.261245 5.191599 5.796653 2.303536 6.289189 7.464938 7.418645 0.000000 7.570273 5.021798 2.542404 3.269434 1.017768 5.756452 5.746627 5.969326 6.067161 6.737091 6.458426 6.553439 4.552145 2.064073 8.243893 6.402994 6.389006 6.105162 6.270068 6.937066 7.076714 3.486349 7.642955 8.971095 8.875527 1.754377 0.000000 C10H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,8,9,11,12,7,6,10,13,14,5,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1;s8s10;s9s10;s2s4s7;s3s4s5;s1;s7;s7;s8;s9;s11;s12;s4;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0870681 0.2825384 0.2494992 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= 6555 NPrTT= 33762 LenC2= 5912 LenP2D= 19754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.66D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.201850910440 -721.877091603374 0.324759307066 -722.417550262265 -0.540458658891 -722.534313432715 -0.116763170450 -722.546263902719 -0.011950470004 -722.553631479627 -0.007367576907 -722.554300351155 -0.000668871528 -722.554318878886 -0.000018527732 -722.554327504673 -0.000008625786 -722.554339927823 -0.000012423150 -722.554338876007 0.000001051816 -722.554340231650 -0.000001355643 -722.554340218178 0.000000013472 -722.554340249338 -0.000000031160 -722.554340251464 -0.000000002126 -722.554340251657 -0.000000000194 -722.554340251697 -0.000000000040 -722.554340251675 0.000000000022 -722.554340252 18 7.191647275307e+02 -3.561371093841e+03 1.182845663155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595606. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 3.12D+02 6.74D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.15D+02 1.60D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 4.53D-01 6.30D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 2.86D-04 1.44D-03. 59 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 3.90D-08 3.20D-05. 8 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 5.34D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 1.43D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.420 -25.853 116.512 -3.122 1.543 106.099 311.495 -79.975 197.602 -21.258 7.165 214.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1186.400S 2018-03-29T09:22:24.000+02:00 -18.80882 -18.74189 -18.73768 -14.04413 -14.02900 -10.04100 -10.01418 -9.98307 -9.96499 -9.93076 -9.92696 -9.92610 -9.92578 -9.92198 -9.92034 -0.98456 -0.97307 -0.94871 -0.86272 -0.82483 -0.79693 -0.72654 -0.69865 -0.67513 -0.63681 -0.60086 -0.57220 -0.54482 -0.52433 -0.51933 -0.49701 -0.47560 -0.45366 -0.44596 -0.42760 -0.41786 -0.41025 -0.39895 -0.39405 -0.38798 -0.37097 -0.36484 -0.35476 -0.34974 -0.33761 -0.33105 -0.31348 -0.29533 -0.29327 -0.24922 -0.24091 -0.23789 -0.22715 -0.21182 -0.19427 -0.06152 -0.05033 -0.04740 0.01496 0.02846 0.03387 0.07318 0.07738 0.07901 0.08531 0.09708 0.10894 0.12573 0.13535 0.13936 0.14247 0.14688 0.15480 0.15757 0.16500 0.17068 0.18222 0.19672 0.20563 0.21719 0.21889 0.23600 0.24805 0.26722 0.27627 0.28181 0.28303 0.28685 0.29282 0.29327 0.31373 0.31970 0.32246 0.33714 0.34474 0.35182 0.36884 0.37045 0.37691 0.38152 0.39652 0.40689 0.40706 0.42021 0.42440 0.45002 0.45062 0.47042 0.48256 0.49533 0.50917 0.52406 0.53795 0.55082 0.57244 0.58493 0.60551 0.61219 0.62860 0.65479 0.67630 0.68939 0.72264 0.73792 0.75080 0.76452 0.77188 0.78175 0.79500 0.81944 0.83673 0.85138 0.85826 0.87932 0.90014 0.92188 0.93608 0.94566 0.96619 0.97962 1.02513 1.03033 1.03370 1.04092 1.06885 1.09480 1.10590 1.12008 1.15962 1.17686 1.25067 1.28147 1.32205 1.34710 1.40372 1.46353 1.64975 1.68025 1.77454 22.27988 22.36951 22.43088 22.49774 22.52260 22.55536 22.60775 22.65983 22.68444 22.76449 31.42624 31.46943 41.53498 41.54535 41.54740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.264432 -0.199118 -0.218114 -0.438147 -0.649392 0.380489 -0.656090 -0.357360 -0.378449 0.313981 -0.351329 -0.350185 0.244506 0.271531 -0.537763 0.254818 0.254627 0.246196 0.241648 0.256040 0.245945 0.333696 0.221286 0.249629 0.225143 0.314259 0.346587 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 O O O N N C C C C C C C C C C -0.264432 -0.199118 -0.218114 -0.104451 0.011454 0.380489 -0.146645 -0.111165 -0.136801 0.313981 -0.095289 -0.104241 0.244506 0.271531 0.158294 0.00000 -3.13311388e+00 1.20484045e+00 9.05275658e-02 1.77419987e+02 -2.58526512e+01 1.16511659e+02 -3.12194880e+00 1.54341455e+00 1.06099363e+02 -11.0303 -0.0007 -0.0006 0.0001 0.9829 3.4936 11.2694 24.9438 32.8933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0714 24.9059 32.8815 42.3085 93.3980 122.2532 143.2851 185.3249 212.8056 240.3914 296.3491 319.2527 341.4249 383.8292 413.4023 418.5723 457.3567 477.9038 523.4201 537.8865 555.4075 562.1901 632.0873 645.6914 662.0920 717.9561 723.7938 749.2043 816.1010 826.5196 844.5148 900.3262 916.3565 939.4776 963.1017 968.4809 985.3670 1001.6989 1056.3042 1109.2528 1111.6737 1156.8342 1169.7063 1176.8642 1182.9989 1215.7906 1234.3201 1283.4855 1302.1302 1307.1267 1377.4550 1417.4679 1436.6555 1439.7609 1450.8417 1468.3672 1473.1178 1501.6192 1577.7735 1608.4675 1621.5351 1643.9581 1699.1199 2962.9181 3009.0815 3052.1210 3063.5681 3125.5784 3127.7862 3129.5137 3163.5792 3168.3335 3475.2713 3530.3827 3686.6265 5.4927 4.3798 4.7962 5.5747 3.6863 4.6042 5.0500 4.5061 2.8689 1.2316 5.5934 2.7877 4.9910 1.6292 2.9608 2.1318 4.4479 3.9625 3.2668 1.3866 2.7599 3.3069 6.7059 3.6078 1.1593 4.8078 5.8000 4.8393 1.7982 1.8509 2.0167 4.2415 2.1263 1.5825 2.4453 1.6790 8.6399 2.6672 1.9761 1.3719 1.2600 1.3413 2.7529 1.1872 1.1712 2.0659 3.9541 1.8372 2.6055 1.3145 4.8854 3.4043 1.1829 1.3861 1.4864 1.0506 1.0770 2.4769 6.9459 1.1937 6.2507 5.4421 7.3057 1.0329 1.0608 1.1041 1.1001 1.0898 1.0905 1.0986 1.0939 1.0953 1.0761 1.0457 1.1041 0.0003 0.0016 0.0031 0.0059 0.0189 0.0405 0.0611 0.0912 0.0765 0.0419 0.2894 0.1674 0.3428 0.1414 0.2981 0.2201 0.5482 0.5332 0.5273 0.2364 0.5016 0.6158 1.5786 0.8862 0.2994 1.4601 1.7902 1.6004 0.7056 0.7450 0.8474 2.0257 1.0520 0.8230 1.3364 0.9279 4.9426 1.5768 1.2991 0.9946 0.9174 1.0576 2.2192 0.9688 0.9657 1.7992 3.5494 1.7831 2.6029 1.3232 5.4614 4.0300 1.4385 1.6929 1.8434 1.3346 1.3770 3.2906 10.1875 1.8196 9.6835 8.6656 12.4269 5.3427 5.6591 6.0597 6.0833 6.2726 6.2855 6.3392 6.4502 6.4783 7.6572 7.6792 8.8414 13.6692 2.6481 3.6539 0.8754 7.1216 0.8801 1.0097 3.5896 3.2211 0.1353 6.1545 2.1644 2.5328 44.8943 0.0509 40.3965 2.7311 12.2602 46.7815 163.8437 33.5169 26.6205 1.0600 1.6402 48.7284 15.2033 32.6030 9.9458 25.4053 0.4456 37.6342 9.5167 5.3918 2.5581 3.5735 1.3808 45.0304 6.5123 11.5885 15.6300 0.1595 1.0732 157.1423 23.0792 32.0020 16.3938 181.8073 27.3631 127.9506 2.1022 9.7524 2.4501 36.8130 429.9358 272.9301 12.8637 57.0291 126.8223 8.8864 56.8236 35.4692 84.8110 486.7265 61.9547 12.7184 46.0621 3.0607 11.0623 22.7288 9.9429 11.8737 3.3785 86.5674 34.5994 35.3187 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 0.09 0.01 -0.01 0.36 0.09 -0.05 0.14 0.00 0.02 -0.12 -0.03 0.04 -0.21 0.00 0.01 -0.11 0.00 0.02 -0.18 0.03 -0.05 -0.08 -0.04 0.06 -0.07 -0.01 -0.01 0.02 0.03 -0.07 -0.02 -0.04 0.05 -0.01 0.00 0.01 0.07 0.02 0.00 -0.04 -0.04 0.02 0.13 0.03 0.21 -0.29 -0.05 -0.14 -0.31 0.06 -0.09 -0.12 -0.07 0.11 -0.10 0.05 -0.12 0.00 -0.07 0.09 0.02 -0.01 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