Gaussian 09 GINC-KIMIK2119 CBGUSER 000005521 EM64L-G09RevD.01 14-Apr-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 149.04346099999998 0 1 AuxInfo=1/0/N:10,9,5,8,7,6,4,2,3,1/CRV:2.3,6.3,9.1,10.4/rA:22P4OO1NCC3CCC3CHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s4s5;s4;s6s8;s1;s5;s5;s7;s7;s8;s8;s9;s4;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27804.inp" -scrdir="/scratch/" chk=000005521.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 000005521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 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 (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 1 1 1 1 2 4 4 4 5 5 5 5 6 7 7 8 8 8 9 10 10 10 2 3 6 10 22 7 8 18 6 7 11 12 9 13 14 9 15 16 17 19 20 21 1.6234 1.5033 1.7442 1.796 0.981 1.4623 1.4669 1.0195 1.5038 1.5327 1.0971 1.0958 1.3417 1.0955 1.0976 1.5014 1.0965 1.0953 1.0858 1.0938 1.0938 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 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 2 2 2 3 3 6 1 7 7 8 6 6 6 7 7 11 1 1 5 4 4 4 5 5 13 4 4 4 9 9 15 6 6 8 1 1 1 19 19 20 1 1 1 1 1 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 3 6 10 6 10 10 22 8 18 18 7 11 12 11 12 12 5 9 9 5 13 14 13 14 14 9 15 16 15 16 16 8 17 17 19 20 21 20 21 21 111.798 105.0868 100.7372 122.9395 110.8568 102.883 118.8948 111.0924 109.7295 109.3031 112.7278 108.4966 110.0381 109.6856 108.2962 107.4646 117.3564 121.8623 120.7705 110.6818 109.3705 110.1233 109.1763 110.4931 106.9099 114.2014 109.8516 107.9544 108.7138 108.7355 107.1477 122.2792 119.9799 117.7403 111.2437 110.0184 110.4086 108.2132 108.5681 108.3062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 10 2 2 3 3 10 10 2 2 2 3 3 3 6 6 6 8 8 8 18 18 18 7 7 7 18 18 18 7 7 11 11 12 12 6 6 6 11 11 11 12 12 12 1 1 5 5 4 4 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 22 22 22 5 9 5 9 5 9 19 20 21 19 20 21 19 20 21 5 13 14 5 13 14 9 15 16 9 15 16 1 9 1 9 1 9 4 13 14 4 13 14 4 13 14 8 17 8 17 6 17 6 17 6 17 56.7639 -167.6466 -61.0189 16.2308 -164.9576 145.4966 -35.6918 -88.8152 89.9964 -56.0972 63.8063 -176.7059 -174.5674 -54.664 64.8239 52.2716 172.1751 -68.3371 -61.8572 177.8187 60.613 177.1635 56.8394 -60.3664 45.3138 -77.1148 166.3659 166.5437 44.1151 -72.4043 164.2794 -14.5459 -74.0363 107.1384 43.2777 -135.5476 45.9222 166.3622 -76.332 -75.0865 45.3535 162.6593 167.9122 -71.6478 45.658 179.5357 -0.734 -1.6928 178.0375 -13.4565 166.8074 109.5913 -70.1448 -134.0746 46.1893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 132 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 22 22 22 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= 3916 NPrTT= 19160 LenC2= 3750 LenP2D= 12834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.86D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00208 0.00454 0.00559 0.00919 0.00961 0.01401 0.01707 0.01894 0.03697 0.04637 0.04836 0.05467 0.05592 0.06062 0.06188 0.06451 0.06750 0.08088 0.08369 0.08840 0.09013 0.09673 0.09829 0.10933 0.11885 0.12413 0.13068 0.14272 0.15682 0.16016 0.16254 0.16744 0.18598 0.19548 0.19979 0.22442 0.23629 0.26900 0.27614 0.28550 0.30832 0.31403 0.32161 0.33991 0.34012 0.34079 0.34184 0.34219 0.34246 0.34332 0.34506 0.34751 0.35230 0.35304 0.36575 0.44323 0.51923 0.55498 0.66752 RFO step: Lambda=-1.24560530D-08. 1 2 0.00027855 0.00000006 0.00000007 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.33312 3.03414 3.51618 3.51405 1.87300 2.78964 2.78367 1.93724 2.86892 2.92260 2.09022 2.09457 2.56952 2.08753 2.11471 2.85618 2.12100 2.09489 2.07595 2.08008 2.08022 2.08074 2.00638 1.81597 1.68686 1.97660 2.02781 1.92008 1.96908 1.99814 1.98578 1.97790 1.91523 1.91439 1.94061 1.91836 1.91183 1.86281 2.10020 2.03880 2.14411 1.90765 1.89555 1.96932 1.91853 1.89451 1.87793 1.94466 1.98615 1.90471 1.87471 1.89782 1.85190 2.14004 2.08789 2.05521 1.92290 1.88080 1.90991 1.90690 1.92759 1.91515 -0.69238 1.47920 -2.83870 0.85429 -2.27482 3.04492 -0.08419 -0.93645 2.21762 -0.85707 1.22197 -2.97961 -2.98730 -0.90826 1.17335 1.02108 3.10013 -1.10145 -1.12475 3.06534 0.98488 2.84521 0.75212 -1.32834 0.75364 -1.36910 2.84956 3.07058 0.94784 -1.11668 2.83782 -0.31703 -1.33628 1.79206 0.71998 -2.43486 0.84761 2.92652 -1.30697 -1.25908 0.81983 2.86953 2.98265 -1.22163 0.82807 3.10001 -0.03144 -0.02877 3.12297 -0.16697 2.96466 2.01926 -1.13230 -2.26695 0.86468 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00006 0.00001 0.00000 0.00003 0.00005 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00002 -0.00001 0.00010 -0.00015 0.00009 -0.00006 -0.00007 -0.00010 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00009 0.00008 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00005 0.00001 -0.00002 -0.00003 -0.00002 -0.00004 0.00010 0.00003 -0.00003 -0.00005 0.00008 -0.00007 0.00014 0.00000 -0.00005 -0.00005 0.00004 0.00047 0.00051 0.00035 -0.00018 -0.00015 -0.00011 -0.00008 -0.00011 -0.00008 -0.00031 -0.00032 -0.00019 -0.00040 -0.00041 -0.00029 -0.00034 -0.00035 -0.00023 -0.00010 -0.00006 -0.00006 0.00019 0.00023 0.00023 0.00025 0.00034 0.00034 -0.00003 0.00006 0.00006 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00007 -0.00004 0.00001 -0.00004 0.00000 0.00002 -0.00003 0.00001 0.00012 0.00017 0.00015 0.00021 -0.00028 -0.00033 -0.00036 -0.00041 -0.00030 -0.00035 0.00009 -0.00003 0.00003 0.00000 0.00001 0.00004 0.00003 0.00002 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00009 -0.00002 0.00011 0.00001 -0.00009 -0.00012 -0.00002 -0.00006 0.00005 -0.00001 0.00000 -0.00005 0.00000 0.00001 0.00004 0.00000 -0.00005 0.00002 0.00006 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00003 0.00001 -0.00003 -0.00007 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00014 -0.00018 -0.00020 0.00012 0.00020 0.00007 0.00015 0.00021 0.00029 0.00002 0.00001 0.00002 0.00007 0.00006 0.00007 -0.00001 -0.00001 -0.00001 -0.00010 -0.00012 -0.00014 0.00012 0.00011 0.00009 0.00032 0.00035 0.00035 0.00011 0.00014 0.00014 0.00023 0.00014 0.00019 0.00010 0.00019 0.00010 -0.00010 -0.00003 -0.00005 -0.00009 -0.00002 -0.00004 -0.00007 0.00000 -0.00002 0.00001 -0.00022 0.00010 -0.00013 -0.00035 -0.00012 -0.00038 -0.00015 -0.00036 -0.00014 0.00015 0.00001 -0.00003 0.00001 0.00001 0.00007 0.00008 0.00004 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00011 -0.00003 0.00021 -0.00014 0.00000 -0.00018 -0.00009 -0.00016 0.00007 -0.00005 0.00002 -0.00004 0.00001 -0.00001 -0.00005 0.00008 -0.00003 -0.00002 0.00004 -0.00004 -0.00003 0.00003 0.00001 -0.00004 -0.00004 -0.00002 -0.00005 0.00013 0.00003 0.00000 -0.00005 0.00005 -0.00014 0.00015 0.00001 -0.00002 -0.00003 0.00003 0.00033 0.00032 0.00014 -0.00006 0.00005 -0.00004 0.00007 0.00010 0.00021 -0.00029 -0.00031 -0.00017 -0.00034 -0.00035 -0.00022 -0.00035 -0.00037 -0.00024 -0.00020 -0.00018 -0.00019 0.00032 0.00034 0.00032 0.00056 0.00069 0.00069 0.00008 0.00021 0.00021 0.00025 0.00013 0.00021 0.00009 0.00018 0.00006 -0.00012 -0.00011 -0.00009 -0.00008 -0.00006 -0.00004 -0.00005 -0.00003 -0.00001 0.00014 -0.00004 0.00025 0.00007 -0.00062 -0.00045 -0.00074 -0.00056 -0.00066 -0.00048 3.33327 3.03416 3.51615 3.51406 1.87301 2.78971 2.78375 1.93729 2.86898 2.92259 2.09023 2.09456 2.56952 2.08753 2.11471 2.85616 2.12104 2.09485 2.07595 2.08009 2.08021 2.08074 2.00640 1.81599 1.68675 1.97658 2.02802 1.91994 1.96909 1.99796 1.98568 1.97774 1.91529 1.91434 1.94064 1.91832 1.91184 1.86280 2.10015 2.03888 2.14408 1.90763 1.89558 1.96928 1.91850 1.89454 1.87795 1.94462 1.98611 1.90469 1.87466 1.89795 1.85194 2.14004 2.08784 2.05526 1.92276 1.88095 1.90992 1.90687 1.92756 1.91518 -0.69205 1.47952 -2.83855 0.85423 -2.27478 3.04488 -0.08412 -0.93635 2.21783 -0.85736 1.22167 -2.97978 -2.98764 -0.90861 1.17312 1.02073 3.09976 -1.10169 -1.12495 3.06516 0.98469 2.84553 0.75246 -1.32802 0.75420 -1.36841 2.85025 3.07066 0.94805 -1.11647 2.83807 -0.31689 -1.33607 1.79215 0.72017 -2.43480 0.84749 2.92641 -1.30706 -1.25915 0.81977 2.86949 2.98261 -1.22165 0.82806 3.10014 -0.03149 -0.02852 3.12304 -0.16759 2.96421 2.01852 -1.13286 -2.26761 0.86420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.001082 0.000279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.556039e-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 1 1 1 1 2 4 4 4 5 5 5 5 6 7 7 8 8 8 9 10 10 10 2 3 6 10 22 7 8 18 6 7 11 12 9 13 14 9 15 16 17 19 20 21 1.7638 1.6056 1.8607 1.8596 0.9911 1.4762 1.4731 1.0251 1.5182 1.5466 1.1061 1.1084 1.3597 1.1047 1.1191 1.5114 1.1224 1.1086 1.0985 1.1007 1.1008 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 7 7 8 6 6 6 7 7 11 1 1 5 4 4 4 5 5 13 4 4 4 9 9 15 6 6 8 1 1 1 19 19 20 1 1 1 1 1 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 3 6 10 6 10 10 22 8 18 18 7 11 12 11 12 12 5 9 9 5 13 14 13 14 14 9 15 16 15 16 16 8 17 17 19 20 21 20 21 21 114.9572 104.0476 96.6499 113.251 116.1848 110.0127 112.8202 114.4851 113.7766 113.3256 109.7343 109.6864 111.1889 109.9139 109.54 106.7313 120.3326 116.8148 122.8486 109.3003 108.6068 112.8336 109.9235 108.5473 107.5976 111.4206 113.798 109.1316 107.4127 108.7368 106.1063 122.6151 119.6273 117.7551 110.174 107.7618 109.4297 109.2572 110.4427 109.73 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 6 10 2 2 3 3 10 10 2 2 2 3 3 3 6 6 6 8 8 8 18 18 18 7 7 7 18 18 18 7 7 11 11 12 12 6 6 6 11 11 11 12 12 12 1 1 5 5 4 4 15 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 2 2 2 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 22 22 22 5 9 5 9 5 9 19 20 21 19 20 21 19 20 21 5 13 14 5 13 14 9 15 16 9 15 16 1 9 1 9 1 9 4 13 14 4 13 14 4 13 14 8 17 8 17 6 17 6 17 6 -39.6703 84.752 -162.6453 48.9474 -130.3378 174.4612 -4.824 -53.6545 127.0602 -49.1064 70.0139 -170.7188 -171.1598 -52.0395 67.2278 58.5038 177.6241 -63.1086 -64.4436 175.631 56.4294 163.0188 43.0934 -76.1082 43.1803 -78.4437 163.2677 175.9313 54.3074 -63.9812 162.5951 -18.1643 -76.563 102.6776 41.2521 -139.5073 48.5646 167.6772 -74.8838 -72.1397 46.9729 164.4118 170.8934 -69.994 47.445 177.6173 -1.8016 -1.6484 178.9328 -9.5665 169.8627 115.6951 -64.8758 -129.8866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 149.04346099999998 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74217 1.22742 0.95246 1.02789 1.02547 0.21495 1.83548 1.82994 1.83310 0.16322 0.16579 0.16456 0.64270 0.55742 0.60769 0.33452 0.16833 0.29504 1.13213 0.85975 0.91517 0.94762 1.08525 1.14332 1.29206 0.35074 0.42834 0.55675 1.13253 0.85920 0.95102 0.99765 1.11925 1.09889 1.17559 0.42450 0.40349 0.46310 1.15937 0.83097 0.83950 0.75721 0.93503 0.89691 1.21641 0.12717 0.04412 0.46148 1.17421 0.81415 0.72670 0.61530 0.87290 0.88486 0.94071 0.01629 0.15033 0.21048 1.17424 0.81402 0.73489 0.53870 0.91503 0.93454 0.81950 -0.03439 0.00485 0.25162 1.17428 0.81423 0.73043 0.62579 0.87654 0.86398 0.91128 0.13117 0.12890 0.20271 1.17425 0.81422 0.73410 0.63083 0.88206 0.85685 0.93401 0.12999 0.10051 0.18655 1.17441 0.81401 0.75346 0.51444 0.90336 0.95242 0.74163 0.01878 0.17404 0.21663 1.17409 0.81431 0.71522 0.77951 0.93631 0.94106 0.92296 0.23973 0.24628 0.17872 0.51113 0.22261 0.51526 0.26487 0.52012 0.24626 0.52176 0.28672 0.51690 0.27994 0.51582 0.23539 0.51764 0.22115 0.51410 0.21890 0.50597 0.24842 0.50605 0.23096 0.50518 0.22833 0.46927 0.13163 -2.7198 -2.1288 4.1609 5.4076 -62.1920 -67.4403 -71.6703 -11.1514 2.4806 2.3299 4.9089 -0.3394 -4.5694 -11.1514 2.4806 2.3299 -51.3459 1.8243 -5.4461 -24.8764 -34.3441 21.1649 -10.2295 -0.3942 1.6473 8.0685 -1458.7481 -465.3931 -282.9851 -129.9892 -14.7220 -20.8393 3.3620 -10.9782 3.4510 -343.8681 -346.1173 -126.7093 24.6679 11.1173 -3.8347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.04346099999998 AuxInfo=1/0/N:10,9,5,8,7,6,4,2,3,1/CRV:2.3,6.3,9.1,10.4/rA:22P4OO1NCC3CCC3CHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s4s5;s4;s6s8;s1;s5;s5;s7;s7;s8;s8;s9;s4;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.763811 0.000000 1.605600 2.842329 0.000000 4.651687 5.295268 5.456966 0.000000 2.936010 3.322033 4.286806 2.465827 0.000000 1.860683 2.857688 2.898067 2.799261 1.518168 0.000000 4.247444 4.836974 5.388787 1.476212 1.546576 2.506462 0.000000 4.205418 5.204918 4.612300 1.473053 2.998089 2.519657 2.480240 0.000000 2.755656 3.938424 3.120924 2.465868 2.528466 1.359732 2.825043 1.511423 0.000000 1.859555 2.707143 2.944637 5.664823 3.564886 3.047677 4.825395 5.406576 4.093435 0.000000 3.301203 3.111984 4.652218 2.819213 1.106097 2.158625 2.186476 3.535780 3.133654 4.109963 0.000000 3.053270 3.381827 4.565869 3.419254 1.108400 2.179408 2.183379 3.940489 3.350324 3.060693 1.777045 0.000000 5.098415 5.415405 6.351245 2.107165 2.185536 3.457279 1.104673 3.412000 3.881267 5.545296 2.444391 2.586238 0.000000 4.475931 5.352179 5.555354 2.171082 2.178350 2.865291 1.119055 2.772570 3.082355 4.748291 3.086695 2.425986 1.794452 0.000000 4.766403 5.997570 5.054696 2.182641 3.688883 3.190562 2.957539 1.122386 2.135287 5.744255 4.416742 4.457396 3.887875 2.826024 0.000000 4.796780 5.669075 4.960201 2.114049 3.850651 3.273848 3.404476 1.108571 2.142371 6.215802 4.164006 4.874570 4.207227 3.829465 1.782985 0.000000 2.831795 4.186009 2.590955 3.465370 3.522309 2.128975 3.910774 2.244468 1.098544 4.272357 4.081487 4.242185 4.976775 4.059322 2.602356 2.526432 0.000000 5.672536 6.296248 6.438374 1.025146 3.375402 3.816716 2.109595 2.101587 3.379017 6.632343 3.660591 4.244645 2.359715 2.622813 2.500065 2.479103 4.299050 0.000000 2.466045 2.781569 3.843721 5.595861 3.263247 3.241569 4.551144 5.626454 4.473366 1.100733 3.709287 2.501496 5.082900 4.528547 6.029322 6.495688 4.884238 6.523930 0.000000 2.432824 2.944658 3.122370 6.686599 4.573794 3.979849 5.896457 6.360128 4.967576 1.100803 4.992670 4.076484 6.598501 5.848547 6.712041 7.094765 4.985925 7.672129 1.795169 0.000000 2.456123 3.693719 3.256731 5.683049 3.846224 3.269123 4.836218 5.310938 4.088067 1.101081 4.617594 3.332569 5.627099 4.513611 5.431505 6.193893 4.211777 6.591956 1.808486 1.800697 0.000000 2.334406 0.991148 2.981752 5.462153 3.815733 3.248133 5.245954 5.313483 4.104254 3.613000 3.431689 4.098680 5.818860 5.882067 6.197771 5.588214 4.253403 6.438479 3.768207 3.777506 4.550018 0.000000 2.0675316 0.6977967 0.6142992 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= 130 130 131 131 131 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19160 LenC2= 3731 LenP2D= 12644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.03D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -781.139275354484 -781.263032066824 -0.123756712340 -781.340584753569 -0.077552686745 -780.579539372702 0.761045380867 -781.522212599968 -0.942673227267 -781.565028495763 -0.042815895794 -781.566643236351 -0.001614740588 -781.566923283041 -0.000280046691 -781.566989225147 -0.000065942105 -781.566990304328 -0.000001079182 -781.567069085226 -0.000078780898 -781.567068862927 0.000000222300 -781.567069349297 -0.000000486371 -781.567069427278 -0.000000077981 -781.567069437045 -0.000000009767 -781.567069437683 -0.000000000638 -781.567069437777 -0.000000000094 -781.567069437777 0.000000000000 -781.567069438 18 7.795627288404e+02 -3.185057442872e+03 9.516139086557e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779997. IVT= 72714 IEndB= 72714 NGot= 2818572288 MDV= 2779968544 LenX= 2779968544 LenY= 2779950679 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07003472e+00 -8.37537758e-01 1.63702990e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007937602 -0.007887260 0.051919398 0.003736598 -0.066398824 -0.026863418 0.045477184 0.082698887 -0.047645787 0.003354301 -0.000639586 -0.008205522 -0.006607516 -0.004425060 0.000317739 -0.040064939 -0.015528117 -0.011976943 0.002281860 -0.004896770 -0.003598902 -0.002150978 0.004093363 -0.004931980 -0.004889213 0.006478506 0.001022725 0.006989752 -0.002186377 0.029795428 0.000992424 -0.004096190 -0.004269643 0.004270668 -0.006992473 0.001368937 -0.002882363 -0.004899054 -0.002620879 0.004169892 -0.002096834 0.014916527 -0.000901436 0.008697400 0.014437298 -0.001387726 0.007499164 -0.003335447 0.001594943 0.009195152 -0.001325925 -0.009851466 0.000332262 -0.003801392 -0.003143309 -0.004411906 0.003169884 0.006790899 0.000198875 0.000996419 -0.000696097 0.004249019 0.003610919 0.000854126 0.001015824 -0.002979433 0.082698887 0.018846586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.607373176496 -781.607379367648 -0.000006191152 -781.607379157939 0.000000209708 -781.607379397835 -0.000000239896 -781.607379412154 -0.000000014318 -781.607379412706 -0.000000000552 -781.607379412842 -0.000000000136 -781.607379412855 -0.000000000013 -781.607379413 8 7.784179003415e+02 -3.141389037562e+03 9.306439996743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779997. IVT= 72714 IEndB= 72714 NGot= 2818572288 MDV= 2779968544 LenX= 2779968544 LenY= 2779950679 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= 8778 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 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 -76.453691 -18.771933 -18.716928 -13.989474 -9.938042 -9.932017 -9.922664 -9.919647 -9.911336 -9.909251 -6.426857 -4.644642 -4.642290 -4.641050 -0.927392 -0.852731 -0.838855 -0.734195 -0.695901 -0.676120 -0.601322 -0.577863 -0.536208 -0.481082 -0.465904 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4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74225 1.22730 0.95417 1.02699 1.02061 0.36708 1.83186 1.82966 1.82974 0.16459 0.16484 0.16593 0.59425 0.56564 0.55402 0.32644 0.13008 0.37018 1.13240 0.85952 0.93657 0.95927 1.27974 1.13703 1.00768 0.56507 0.50752 0.29631 1.13271 0.85909 0.96216 1.01075 1.17928 0.96266 1.17142 0.48834 0.37065 0.50513 1.15930 0.83114 0.82862 0.74044 0.96708 0.92327 1.16876 0.17919 0.10065 0.41704 1.17426 0.81415 0.72497 0.64249 0.86445 0.87995 0.93115 0.03512 0.15550 0.18757 1.17442 0.81407 0.73459 0.57975 0.86745 0.91307 0.80504 0.01331 -0.01660 0.27079 1.17434 0.81429 0.73018 0.63181 0.86991 0.87806 0.87471 0.12437 0.15414 0.17395 1.17430 0.81426 0.73198 0.64575 0.87741 0.82982 0.93899 0.12310 0.07933 0.20403 1.17446 0.81404 0.75561 0.52920 0.89627 0.95452 0.72507 -0.00845 0.16853 0.22353 1.17415 0.81437 0.71541 0.80274 0.94023 0.93108 0.88722 0.23964 0.20346 0.18099 0.50819 0.24209 0.51186 0.28371 0.51617 0.26222 0.51216 0.29628 0.50655 0.29230 0.51045 0.25207 0.50746 0.21307 0.50601 0.21886 0.50155 0.24332 0.50033 0.21352 0.50151 0.24342 0.47429 0.14591 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 P O O N C C C C C C H H H H H H H H H H H H 1.134363 -0.681112 -0.642193 -0.315485 -0.409601 -0.155888 -0.425752 -0.418966 -0.232795 -0.889291 0.249723 0.204430 0.221612 0.191562 0.201152 0.237487 0.279470 0.275133 0.255137 0.286146 0.255069 0.379798 0.00000 -1.58307581e+00 -7.84282162e-01 5.69128085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0238 -1.9934 1.4466 4.7178 -67.4834 -73.3265 -63.1748 -7.6438 0.2870 -1.7900 0.5115 -5.3316 4.8201 -7.6438 0.2870 -1.7900 -90.7402 -15.7161 -37.9043 -44.6235 -15.2762 -4.7772 6.8061 -4.0587 -9.0270 2.2528 -1622.4685 -523.9253 -287.7575 -45.1411 -46.9154 -32.0352 28.5156 -94.1213 44.8275 -424.5757 -310.8816 -135.5704 2.7135 -13.6190 -14.0717 0 -781.6073794 8.384E-9 1.359E-5 0.3802911,-3.9639367,3.5836456,-5.6829837,0.2133665,-1.3308415 C01 [X(C6H12N1O2P1)] -1.5830758 -0.7842822 0.5691281 @ -0.000001660 0.000060843 0.000020215 0.000010827 -0.000044233 -0.000015456 -0.000014229 -0.000018262 -0.000005933 0.000002569 -0.000015187 -0.000026247 -0.000014226 -0.000007822 0.000012845 0.000026191 0.000018902 0.000008574 0.000004149 -0.000002773 0.000013224 0.000016501 0.000016871 -0.000019183 -0.000017989 -0.000013754 -0.000012679 0.000004459 -0.000009066 0.000000897 -0.000002737 -0.000003534 0.000004011 -0.000001603 0.000004253 0.000003640 0.000001823 -0.000000707 0.000006895 -0.000002688 0.000008063 0.000000236 0.000000643 0.000005254 0.000006285 -0.000004057 -0.000007403 0.000002387 0.000004540 -0.000000959 -0.000009087 -0.000008967 0.000005997 0.000000489 -0.000005123 0.000006413 0.000000249 -0.000001868 0.000000145 0.000006857 0.000000097 0.000006663 0.000001223 0.000003346 -0.000009703 0.000000559 149.04346099999998 AuxInfo=1/0/N:10,9,5,8,7,6,4,2,3,1/CRV:2.3,6.3,9.1,10.4/rA:22P4OO1NCC3CCC3CHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s4s5;s4;s6s8;s1;s5;s5;s7;s7;s8;s8;s9;s4;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000005521 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12NO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.04346099999998 0 1 AuxInfo=1/0/N:10,9,5,8,7,6,4,2,3,1/CRV:2.3,6.3,9.1,10.4/rA:22P4OO1NCC3CCC3CHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s4s5;s4;s6s8;s1;s5;s5;s7;s7;s8;s8;s9;s4;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26553.inp" -scrdir="/scratch/" chk=000005521-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 000005521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 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 (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| 0.000201 0.000061 0.048459 0.016006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.795041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.7197810995 132 300 132 43 43 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 22 22 22 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 0 149.04346099999998 AuxInfo=1/0/N:10,9,5,8,7,6,4,2,3,1/CRV:2.3,6.3,9.1,10.4/rA:22P4OO1NCC3CCC3CHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s4s5;s4;s6s8;s1;s5;s5;s7;s7;s8;s8;s9;s4;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.763811 0.000000 1.605599 2.842329 0.000000 4.651687 5.295268 5.456966 0.000000 2.936010 3.322033 4.286806 2.465826 0.000000 1.860683 2.857688 2.898067 2.799261 1.518168 0.000000 4.247445 4.836974 5.388786 1.476212 1.546576 2.506462 0.000000 4.205419 5.204919 4.612300 1.473054 2.998089 2.519658 2.480240 0.000000 2.755656 3.938424 3.120924 2.465867 2.528466 1.359732 2.825043 1.511423 0.000000 1.859555 2.707142 2.944637 5.664822 3.564886 3.047676 4.825394 5.406576 4.093435 0.000000 3.301203 3.111984 4.652218 2.819212 1.106096 2.158624 2.186476 3.535780 3.133653 4.109962 0.000000 3.053270 3.381827 4.565869 3.419254 1.108400 2.179407 2.183379 3.940490 3.350324 3.060693 1.777045 0.000000 5.098415 5.415405 6.351245 2.107164 2.185536 3.457279 1.104673 3.412000 3.881267 5.545296 2.444391 2.586238 0.000000 4.475931 5.352179 5.555354 2.171082 2.178350 2.865291 1.119055 2.772571 3.082355 4.748291 3.086695 2.425987 1.794452 0.000000 4.766403 5.997570 5.054695 2.182642 3.688883 3.190562 2.957539 1.122386 2.135287 5.744254 4.416741 4.457397 3.887875 2.826024 0.000000 4.796780 5.669075 4.960202 2.114049 3.850652 3.273848 3.404476 1.108571 2.142371 6.215801 4.164005 4.874571 4.207226 3.829466 1.782985 0.000000 2.831795 4.186009 2.590955 3.465370 3.522309 2.128975 3.910774 2.244469 1.098544 4.272356 4.081487 4.242185 4.976774 4.059322 2.602356 2.526433 0.000000 5.672537 6.296248 6.438374 1.025146 3.375403 3.816716 2.109595 2.101588 3.379017 6.632343 3.660590 4.244645 2.359715 2.622813 2.500065 2.479104 4.299051 0.000000 2.466045 2.781568 3.843720 5.595861 3.263247 3.241568 4.551144 5.626454 4.473366 1.100732 3.709287 2.501496 5.082901 4.528547 6.029322 6.495688 4.884238 6.523930 0.000000 2.432824 2.944657 3.122370 6.686598 4.573794 3.979849 5.896457 6.360128 4.967576 1.100803 4.992670 4.076484 6.598501 5.848547 6.712041 7.094765 4.985925 7.672129 1.795168 0.000000 2.456123 3.693719 3.256730 5.683048 3.846224 3.269122 4.836217 5.310938 4.088066 1.101081 4.617593 3.332569 5.627099 4.513610 5.431505 6.193893 4.211777 6.591956 1.808486 1.800697 0.000000 2.334406 0.991148 2.981752 5.462152 3.815732 3.248132 5.245953 5.313483 4.104254 3.613000 3.431688 4.098679 5.818859 5.882067 6.197771 5.588214 4.253403 6.438479 3.768207 3.777507 4.550018 0.000000 C6H12NO2P 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 0 149.04346099999998 AuxInfo=1/0/N:10,9,5,8,7,6,4,2,3,1/CRV:2.3,6.3,9.1,10.4/rA:22P4OO1NCC3CCC3CHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s4s5;s4;s6s8;s1;s5;s5;s7;s7;s8;s8;s9;s4;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0675320 0.6977967 0.6142992 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= 3916 NPrTT= 19160 LenC2= 3731 LenP2D= 12644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.03D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -781.180501894328 -781.285896170264 -0.105394275935 -781.239523596620 0.046372573644 -780.817454634095 0.422068962525 -780.817503558148 -0.000048924054 -776.334005284384 4.483498273764 -780.844877394743 -4.510872110359 -781.226745382191 -0.381867987448 -781.588605118377 -0.361859736185 -781.601824611589 -0.013219493213 -781.606340781079 -0.004516169490 -781.607226930630 -0.000886149551 -781.607296209819 -0.000069279190 -781.607298915912 -0.000002706093 -781.607299139040 -0.000000223128 -781.607299168393 -0.000000029353 -781.607299174333 -0.000000005940 -781.607299174863 -0.000000000530 -781.607299174903 -0.000000000040 -781.607299174906 -0.000000000003 -781.607299175 20 7.784183179003e+02 -3.141389810116e+03 9.306444119411e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780217. IVT= 72934 IEndB= 72934 NGot= 2818572288 MDV= 2779968324 LenX= 2779968324 LenY= 2779950459 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713832. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.55D-15 1.45D-09 XBig12= 1.62D+02 6.26D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.55D-15 1.45D-09 XBig12= 5.79D+01 1.60D+00. 66 vectors produced by pass 2 Test12= 5.55D-15 1.45D-09 XBig12= 8.51D-02 5.28D-02. 66 vectors produced by pass 3 Test12= 5.55D-15 1.45D-09 XBig12= 3.04D-05 8.31D-04. 35 vectors produced by pass 4 Test12= 5.55D-15 1.45D-09 XBig12= 2.80D-09 9.29D-06. 6 vectors produced by pass 5 Test12= 5.55D-15 1.45D-09 XBig12= 2.23D-13 5.04D-08. 1 vectors produced by pass 6 Test12= 5.55D-15 1.45D-09 XBig12= 9.61D-17 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 306 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.477 7.854 103.368 0.539 -0.662 77.345 176.123 17.290 212.220 -2.407 -12.441 129.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT509.900S 2017-04-14T03:18:35.000+02:00 -76.45368 -18.77194 -18.71691 -13.98945 -9.93804 -9.93201 -9.92264 -9.91964 -9.91133 -9.90925 -6.42685 -4.64463 -4.64228 -4.64104 -0.92740 -0.85272 -0.83885 -0.73419 -0.69590 -0.67612 -0.60132 -0.57786 -0.53621 -0.48107 -0.46590 -0.42730 -0.41295 -0.41155 -0.39996 -0.38479 -0.37600 -0.37197 -0.35809 -0.35080 -0.33834 -0.31835 -0.30341 -0.29636 -0.25489 -0.23596 -0.21674 -0.20769 -0.17585 -0.05105 0.00538 0.03125 0.05434 0.06333 0.07763 0.08435 0.09249 0.10153 0.11059 0.13101 0.13884 0.14460 0.15607 0.15883 0.16373 0.17898 0.18266 0.19321 0.19640 0.20785 0.24376 0.25240 0.26108 0.26992 0.28107 0.29376 0.31199 0.32600 0.33884 0.35725 0.36288 0.37328 0.37411 0.41723 0.43658 0.44453 0.47962 0.48480 0.51112 0.53964 0.56153 0.58634 0.61095 0.62799 0.63227 0.67762 0.71269 0.73061 0.77164 0.77818 0.79697 0.81658 0.83122 0.86262 0.88758 0.89344 0.92949 0.93823 0.97832 0.99811 1.01865 1.04249 1.07078 1.09113 1.10129 1.11334 1.12078 1.18236 1.20393 1.28461 1.37934 1.39274 1.48193 1.64221 4.67628 4.71551 4.77419 6.30384 22.39865 22.54727 22.57097 22.58468 22.66246 22.70974 31.48135 41.42543 41.52999 166.68004 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 P O O N C C C C C C H H H H H H H H H H H H 1.134645 -0.681165 -0.642289 -0.315490 -0.409547 -0.155692 -0.425926 -0.418911 -0.232859 -0.889382 0.249637 0.204380 0.221633 0.191575 0.201169 0.237480 0.279444 0.275121 0.255143 0.286156 0.255082 0.379797 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P O O N C C C C C C 1.134645 -0.301368 -0.642289 -0.040369 0.044470 -0.155692 -0.012718 0.019738 0.046585 -0.093002 0.00000 1.53919330e+00 -9.34447380e-01 -4.50613204e-01 1.17476970e+02 7.85391910e+00 1.03368134e+02 5.38951379e-01 -6.61508803e-01 7.73447261e+01 -22.3662 -15.7153 -2.2598 -0.0006 0.0008 0.0019 46.5299 79.4978 126.8242 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5341 79.4591 126.8008 138.9127 167.4385 221.6859 232.1267 240.9204 271.0199 294.4332 318.0737 349.7335 388.2518 445.5495 482.5093 528.7993 624.8994 660.6500 706.4652 763.9485 846.7933 861.8893 915.3117 932.3730 948.7540 957.8640 985.9791 995.5264 1023.1940 1053.4899 1066.2097 1077.1065 1176.5533 1188.6666 1203.1923 1235.2824 1294.2935 1310.7104 1333.5070 1345.1301 1381.2625 1429.8803 1441.7001 1444.4184 1445.9874 1458.3161 1475.2164 1659.7809 2829.2825 2864.5885 2984.6737 2993.4088 3020.0818 3037.8037 3048.8500 3118.8096 3141.8699 3143.2953 3492.4106 3592.2786 3.4660 3.3497 5.1538 1.2190 1.7718 2.1272 3.8161 3.3693 2.3911 1.7328 2.7903 4.0242 5.1401 2.2122 2.0802 3.7481 3.3469 6.2835 5.1486 1.9151 1.3155 2.7135 1.5966 2.4616 1.5099 2.1952 1.8490 1.6134 2.4122 2.5745 2.1032 1.8707 1.2564 2.1140 1.1640 1.2616 1.2177 1.3101 1.1758 1.9076 1.4512 1.0498 1.0941 1.0795 1.2405 1.1132 1.0963 6.9750 1.0717 1.0715 1.0609 1.0843 1.0318 1.0963 1.0923 1.0919 1.1017 1.1020 1.0758 1.0660 0.0042 0.0125 0.0488 0.0139 0.0293 0.0616 0.1211 0.1152 0.1035 0.0885 0.1663 0.2900 0.4565 0.2587 0.2853 0.6175 0.7700 1.6158 1.5140 0.6585 0.5558 1.1876 0.7881 1.2608 0.8008 1.1867 1.0591 0.9421 1.4879 1.6835 1.4087 1.2787 1.0247 1.7598 0.9928 1.1343 1.2019 1.3261 1.2319 2.0336 1.6313 1.2646 1.3399 1.3270 1.5281 1.3949 1.4057 11.3213 5.0544 5.1806 5.5683 5.7242 5.5446 5.9605 5.9820 6.2576 6.4078 6.4153 7.7308 8.1045 0.7518 0.3385 1.3734 3.0077 0.4274 41.4077 1.5773 0.5375 13.2671 66.1406 33.8089 28.4948 85.9987 49.5746 27.1443 27.6183 79.6420 106.7550 109.6881 4.3754 9.3888 0.5606 7.7508 7.9882 17.5966 34.3345 14.6079 60.3508 64.8763 85.5383 8.6962 21.0195 4.7169 13.2302 2.2031 2.4828 4.7945 17.1770 30.2545 7.9362 1.5529 7.9985 1.8748 19.8268 5.6861 16.6599 6.5297 16.7409 90.0442 119.2358 24.0943 27.8861 2.6628 21.9836 42.4647 0.7250 4.5525 3.5889 0.1172 39.9250 15 8 8 7 6 6 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