Gaussian 09 GINC-KIMIK2063 CBGUSER 000146911 EM64L-G09RevD.01 20-Jul-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 180.11919999999992 0 1 AuxInfo=1/0/N:6,14,12,13,10,11,5,8,9,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s2s4s5;s8;s8;s10;s11;s12s13;s5;s3;s6;s6;s6;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28756.inp" -scrdir="/scratch/" chk=000146911.chk nprocshared=4 mem=3GB #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 000146911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 11 11 12 12 13 13 14 7 9 5 7 16 9 25 26 6 9 15 17 18 19 8 10 11 12 20 13 21 14 22 14 23 24 1.2306 1.2287 1.4395 1.3932 1.0149 1.3788 1.0149 1.0147 1.5204 1.5209 1.0967 1.0951 1.0951 1.0962 1.4696 1.3873 1.3873 1.3948 1.0865 1.3949 1.0855 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 9 9 25 3 3 3 6 6 9 5 5 5 17 17 18 1 1 3 7 7 10 2 2 4 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 16 16 25 26 26 6 9 15 9 15 15 17 18 19 18 19 19 3 8 8 10 11 11 4 5 5 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 122.322 117.0546 120.4336 122.5421 120.853 116.6048 111.1015 108.2225 108.4436 111.012 108.9843 109.0181 111.0936 110.9987 111.1901 108.1942 107.6617 107.5459 122.9167 121.3395 115.7276 119.4467 119.4532 121.1 123.3894 123.741 112.8366 119.4533 121.4745 119.0717 119.4399 122.968 117.5568 120.002 120.0122 119.9857 120.0027 120.0317 119.9639 120.0021 120.0019 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 7 7 7 16 16 16 5 5 16 16 25 25 26 26 3 3 3 9 9 9 15 15 15 3 3 6 6 15 15 1 1 3 3 7 7 11 11 7 7 10 10 8 8 20 20 8 8 21 21 10 10 22 22 11 11 23 23 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 9 15 6 9 15 1 8 1 8 2 5 2 5 17 18 19 17 18 19 17 18 19 2 4 2 4 2 4 10 11 10 11 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -90.3458 147.5357 29.4076 84.6631 -37.4555 -155.5835 0.0016 -178.5542 -174.8427 6.6016 178.5935 0.614 -1.2647 -179.2442 59.6055 -179.9615 -60.2828 -179.9114 -59.4783 60.2004 -59.8255 60.6076 -179.7137 34.014 -148.0147 -88.1594 89.8119 151.7748 -30.2539 28.4475 -151.5842 -152.972 26.9963 179.9801 0.2371 0.0123 -179.7307 -179.9859 2.2303 -0.0182 -177.8019 -0.0004 -179.9701 179.7489 -0.2209 0.012 -179.5112 177.9148 -1.6084 -0.0055 179.8963 179.9642 -0.134 -0.0003 -179.9021 179.5232 -0.3786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5373 LenP2D= 18228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.44D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00166 0.00487 0.00625 0.01073 0.01595 0.01819 0.01851 0.01974 0.02012 0.02153 0.02156 0.02158 0.02171 0.02193 0.02237 0.02252 0.03967 0.04866 0.05017 0.05555 0.05740 0.05902 0.06233 0.12395 0.14749 0.15515 0.15818 0.15989 0.16001 0.16007 0.16038 0.16050 0.16107 0.16382 0.17548 0.18788 0.21499 0.21936 0.22030 0.23303 0.23698 0.24840 0.25470 0.26833 0.29175 0.30027 0.33530 0.34142 0.34254 0.34332 0.35112 0.35264 0.35269 0.35284 0.35337 0.35776 0.37044 0.41603 0.42378 0.43024 0.45128 0.45251 0.45417 0.45830 0.46558 0.46908 0.48238 0.49634 0.51705 0.79780 0.91894 RFO step: Lambda=-7.90511981D-07. 1 2 0.00072175 0.00000026 0.00000601 0.00000601 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.41449 2.39983 2.76643 2.60594 1.93916 2.60211 1.92435 1.92716 2.93778 2.92046 2.09480 2.08229 2.08920 2.08559 2.85156 2.68043 2.68381 2.66445 2.06912 2.66846 2.07192 2.67399 2.07034 2.67270 2.07023 2.07070 2.12241 2.00022 2.15834 2.13094 2.07162 2.08061 1.95639 1.85682 1.89403 1.94582 1.88765 1.92269 1.89183 1.94701 1.92994 1.89193 1.90670 1.89576 2.11422 2.12425 2.04471 2.04225 2.16187 2.07898 2.13691 2.12530 2.02087 2.10427 2.05542 2.12348 2.09961 2.11709 2.06629 2.09565 2.09252 2.09501 2.09813 2.08974 2.09531 2.08967 2.09805 2.09546 -1.31686 2.83523 0.76673 1.89381 -0.23728 -2.30578 0.05186 -3.09334 3.11798 -0.02722 -3.12408 0.03308 0.01200 -3.11403 1.00602 3.08777 -1.08364 3.08551 -1.11593 0.99585 -1.08130 1.00045 3.11222 0.20337 -2.95368 -1.93441 1.19173 2.25293 -0.90412 0.15839 -2.96933 -2.97958 0.17589 -3.13906 -0.00287 -0.01066 3.12552 3.13616 0.01619 0.00872 -3.11124 0.00440 -3.13872 -3.13157 0.00849 -0.00054 -3.13688 3.12004 -0.01630 0.00391 3.14028 -3.13616 0.00022 -0.00582 3.14097 3.13050 -0.00589 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00006 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00012 -0.00006 0.00019 -0.00011 0.00016 -0.00005 0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00000 0.00002 0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 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 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00009 -0.00010 -0.00002 0.00000 -0.00001 0.00000 -0.00010 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00008 0.00005 -0.00002 -0.00003 0.00002 0.00003 -0.00003 -0.00011 -0.00002 0.00012 0.00001 -0.00005 -0.00005 0.00008 0.00001 0.00000 0.00005 0.00008 -0.00013 0.00014 -0.00020 0.00004 0.00000 -0.00005 0.00005 -0.00004 0.00007 -0.00004 -0.00002 -0.00014 0.00012 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00024 -0.00013 -0.00027 -0.00103 -0.00092 -0.00106 -0.00011 -0.00005 0.00073 0.00079 0.00038 0.00054 0.00003 0.00020 0.00024 0.00032 0.00026 0.00022 0.00030 0.00023 0.00028 0.00036 0.00030 0.00126 0.00110 0.00128 0.00112 0.00130 0.00114 0.00102 0.00106 0.00096 0.00101 0.00005 0.00003 -0.00001 -0.00003 -0.00006 0.00000 -0.00002 0.00005 0.00002 0.00001 0.00003 0.00002 0.00004 0.00006 -0.00005 -0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00007 0.00008 0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00005 -0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00006 0.00004 -0.00007 0.00001 0.00005 0.00003 -0.00006 -0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00008 0.00001 0.00028 0.00022 0.00031 0.00022 0.00016 -0.00010 -0.00016 -0.00020 -0.00034 0.00005 -0.00010 -0.00013 -0.00016 -0.00013 -0.00011 -0.00014 -0.00011 -0.00013 -0.00017 -0.00013 -0.00053 -0.00038 -0.00053 -0.00039 -0.00057 -0.00043 -0.00016 -0.00010 -0.00010 -0.00004 -0.00001 0.00001 -0.00006 -0.00004 0.00002 0.00005 0.00008 0.00010 0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00005 -0.00007 -0.00007 0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00010 -0.00010 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00005 0.00002 0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00008 0.00007 -0.00015 0.00013 -0.00017 0.00005 0.00000 0.00000 -0.00001 -0.00004 0.00008 -0.00004 -0.00001 -0.00013 0.00014 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00026 -0.00021 -0.00027 -0.00074 -0.00069 -0.00075 0.00011 0.00010 0.00064 0.00064 0.00018 0.00020 0.00008 0.00010 0.00012 0.00016 0.00013 0.00011 0.00015 0.00012 0.00015 0.00019 0.00016 0.00073 0.00071 0.00075 0.00073 0.00073 0.00071 0.00086 0.00097 0.00086 0.00097 0.00004 0.00004 -0.00006 -0.00006 -0.00005 0.00006 0.00006 0.00016 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00012 -0.00009 0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00005 -0.00002 2.41447 2.39981 2.76644 2.60598 1.93916 2.60212 1.92435 1.92716 2.93780 2.92044 2.09479 2.08229 2.08920 2.08559 2.85151 2.68042 2.68380 2.66446 2.06912 2.66847 2.07193 2.67400 2.07034 2.67270 2.07023 2.07070 2.12244 2.00032 2.15823 2.13095 2.07163 2.08059 1.95639 1.85684 1.89399 1.94577 1.88767 1.92275 1.89185 1.94700 1.92992 1.89195 1.90669 1.89575 2.11430 2.12432 2.04456 2.04237 2.16170 2.07903 2.13691 2.12530 2.02087 2.10424 2.05549 2.12344 2.09960 2.11696 2.06643 2.09566 2.09252 2.09500 2.09811 2.08975 2.09531 2.08968 2.09804 2.09546 -1.31712 2.83502 0.76646 1.89307 -0.23797 -2.30653 0.05196 -3.09323 3.11861 -0.02659 -3.12390 0.03328 0.01208 -3.11393 1.00614 3.08793 -1.08350 3.08562 -1.11578 0.99597 -1.08115 1.00064 3.11239 0.20410 -2.95296 -1.93366 1.19246 2.25366 -0.90341 0.15925 -2.96836 -2.97872 0.17686 -3.13903 -0.00284 -0.01073 3.12546 3.13611 0.01625 0.00878 -3.11108 0.00443 -3.13871 -3.13155 0.00850 -0.00055 -3.13687 3.11993 -0.01639 0.00392 3.14027 -3.13612 0.00023 -0.00585 3.14098 3.13045 -0.00591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000034 0.003294 0.000722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.425201e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 11 11 12 12 13 13 14 7 9 5 7 16 9 25 26 6 9 15 17 18 19 8 10 11 12 20 13 21 14 22 14 23 24 1.2777 1.2699 1.4639 1.379 1.0262 1.377 1.0183 1.0198 1.5546 1.5454 1.1085 1.1019 1.1056 1.1036 1.509 1.4184 1.4202 1.41 1.0949 1.4121 1.0964 1.415 1.0956 1.4143 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 9 9 25 3 3 3 6 6 9 5 5 5 17 17 18 1 1 3 7 7 10 2 2 4 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 16 16 25 26 26 6 9 15 9 15 15 17 18 19 18 19 19 3 8 8 10 11 11 4 5 5 12 20 20 13 21 21 14 22 22 14 23 23 13 24 24 121.605 114.6043 123.6635 122.094 118.6952 119.2101 112.0932 106.3879 108.5198 111.4873 108.1546 110.1622 108.3941 111.5552 110.5775 108.3994 109.2461 108.6189 121.1359 121.7103 117.1535 117.0122 123.8661 119.1171 122.4359 121.7705 115.7874 120.566 117.7666 121.6666 120.2989 121.3004 118.3895 120.0721 119.8928 120.035 120.2139 119.7331 120.0524 119.729 120.2095 120.0608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 7 16 16 16 5 5 16 16 25 25 26 26 3 3 3 9 9 9 15 15 15 3 3 6 6 15 15 1 1 3 3 7 7 11 11 7 7 10 10 8 8 20 20 8 8 21 21 10 10 22 22 11 11 23 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 9 15 6 9 15 1 8 1 8 2 5 2 5 17 18 19 17 18 19 17 18 19 2 4 2 4 2 4 10 11 10 11 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -75.4504 162.4469 43.9305 108.5076 -13.595 -132.1114 2.9712 -177.2352 178.6468 -1.5596 -178.9964 1.8954 0.6873 -178.4209 57.6409 176.9163 -62.0878 176.7865 -63.938 57.0579 -61.9542 57.3213 178.3172 11.6522 -169.2332 -110.8337 68.281 129.0831 -51.8022 9.0748 -170.1298 -170.7175 10.0779 -179.855 -0.1647 -0.611 179.0794 179.6885 0.9279 0.4996 -178.261 0.252 -179.8353 -179.426 0.4866 -0.0309 -179.73 178.7654 -0.9337 0.2238 179.9251 -179.6887 0.0125 -0.3337 179.9646 179.3644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:6,14,12,13,10,11,5,8,9,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s2s4s5;s8;s8;s10;s11;s12s13;s5;s3;s6;s6;s6;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.909441 0.000000 2.306153 2.763833 0.000000 4.904642 2.296856 3.565461 0.000000 2.837441 2.428792 1.439464 2.417050 0.000000 3.497020 3.243471 2.441249 3.222399 1.520440 0.000000 1.230552 4.118071 1.393150 4.651917 2.481411 3.298588 0.000000 2.356896 4.892246 2.424443 5.848975 3.781031 4.550733 1.469559 0.000000 4.188787 1.228720 2.398866 1.378805 1.520939 2.506661 3.663120 4.741609 0.000000 2.850309 6.237863 3.651448 7.088732 4.908277 5.464834 2.467524 1.387286 6.024403 0.000000 3.548373 4.613624 2.816154 5.974444 4.231961 5.150625 2.467611 1.387293 4.789588 2.416063 0.000000 4.225833 7.171479 4.792479 8.251063 6.141170 6.714884 3.746538 2.402697 7.127083 1.394801 2.789840 0.000000 4.724854 5.814356 4.191220 7.316143 5.615474 6.461867 3.746616 2.402652 6.119138 2.789626 1.394932 2.415897 0.000000 4.995705 6.991350 5.008459 8.349761 6.437027 7.143909 4.243886 2.774327 7.167365 2.415777 2.416132 1.394669 1.394939 0.000000 2.500508 3.247058 2.067270 2.497648 1.096671 2.144594 2.596516 4.020548 2.145464 5.029745 4.651091 6.335651 6.039518 6.762328 0.000000 3.204506 2.424767 1.014897 3.877035 2.105001 2.930109 2.098399 2.587401 2.545498 3.883873 2.506904 4.812184 3.789225 4.774354 2.943690 0.000000 3.075940 4.212720 2.716157 4.157024 2.170141 1.095119 3.118361 4.346535 3.465882 5.015792 5.195033 6.305260 6.448849 6.926099 2.492613 3.343980 0.000000 4.275522 3.627571 3.391891 3.019768 2.168935 1.095093 4.249581 5.575266 2.762158 6.482466 6.171444 7.764097 7.506493 8.212421 2.496225 3.891128 1.774097 0.000000 4.197963 3.100878 2.723237 3.697857 2.172139 1.096165 3.734053 4.748106 2.771218 5.685019 5.157939 6.810242 6.376998 7.110072 3.067277 2.836679 1.768976 1.767647 0.000000 2.626723 6.730718 4.001974 7.309887 5.056691 5.441242 2.700231 2.163144 6.345024 1.086550 3.406850 2.144494 3.876067 3.394067 5.033298 4.437339 4.806997 6.391580 5.781961 0.000000 3.877255 3.746300 2.560227 5.260735 3.845950 4.904750 2.725996 2.177570 4.079624 3.415140 1.085494 3.874222 2.127239 3.382470 4.360836 2.037494 5.177203 5.855431 4.864788 4.327734 0.000000 4.911180 8.208207 5.747326 9.214087 7.045158 7.518284 4.619647 3.388394 8.114777 2.154173 3.875920 1.086080 3.400033 2.153773 7.180339 5.825341 6.995440 8.551673 7.634511 2.466020 4.960209 0.000000 5.661974 6.004416 4.841292 7.682394 6.217512 7.115628 4.620034 3.388518 6.489839 3.875702 2.154513 3.399847 1.086097 2.153797 6.711220 4.278595 7.227103 8.134707 6.940915 4.962136 2.440927 4.296551 0.000000 6.061645 7.927147 6.066134 9.370733 7.500273 8.191845 5.329956 3.860397 8.177655 3.400004 3.400301 2.153939 2.154117 1.086071 7.841835 5.770010 7.972058 9.266984 8.106767 4.288421 4.272692 2.480543 2.480369 0.000000 4.731212 3.210035 3.859911 1.014905 2.573671 3.248858 4.739163 6.062677 2.106328 7.197548 6.390092 8.442339 7.765535 8.690384 2.258818 4.389162 4.023261 2.867555 3.964452 7.277562 5.798808 9.345352 8.235571 9.741121 0.000000 5.865785 2.580132 4.413968 1.014744 3.370942 4.119050 5.549115 6.659190 2.089465 7.945726 6.632496 9.049691 7.921791 9.039238 3.497996 4.578373 5.105266 3.840314 4.452791 8.232284 5.813801 10.043185 8.174590 10.026243 1.726893 0.000000 1.5724173 0.3415550 0.3005127 -9.99307 -9.95050 -9.91300 -9.90906 -9.90853 -9.90767 -9.90670 -9.90534 -9.89310 -0.98241 -0.96235 -0.85393 -0.84394 -0.79457 -0.72058 -0.68926 -0.68571 -0.61295 -0.58424 -0.55749 -0.54266 -0.53225 -0.51213 -0.48881 -0.44815 -0.43118 -0.42399 -0.41445 -0.40906 -0.39266 -0.38297 -0.37755 -0.36610 -0.35203 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31.43592 31.51031 41.53884 41.57180 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 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 -18.74986 -18.72735 -14.03252 -14.01686 -10.01539 -9.99307 -9.95050 -9.91300 -9.90906 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-250.2670 -5.1768 -245.9348 18.8644 16.8071 -4.2646 -12.4771 -710.4763 -662.1358 -174.5041 21.9887 -22.3889 -10.0559 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 0 180.11919999999992 AuxInfo=1/0/N:6,14,12,13,10,11,5,8,9,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s2s4s5;s8;s8;s10;s11;s12s13;s5;s3;s6;s6;s6;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.873949 0.000000 2.314354 2.658896 0.000000 5.199455 2.320479 3.670405 0.000000 2.811674 2.463293 1.463934 2.477090 0.000000 3.219776 3.480966 2.504367 3.109290 1.554607 0.000000 1.277693 4.012940 1.379002 4.871010 2.482067 3.206949 0.000000 2.436462 4.784243 2.465362 6.097242 3.838997 4.569932 1.508982 0.000000 4.274539 1.269935 2.410003 1.376977 1.545438 2.562277 3.711656 4.824696 0.000000 2.836379 6.179001 3.729017 7.338978 4.975326 5.508826 2.496635 1.418425 6.122644 0.000000 3.732359 4.569615 2.937743 6.324952 4.394104 5.280073 2.585053 1.420212 4.978144 2.447323 0.000000 4.244486 7.162746 4.915166 8.549708 6.255598 6.820697 3.808188 2.456419 7.279337 1.409968 2.826662 0.000000 4.889147 5.832555 4.346292 7.698116 5.805122 6.638883 3.866962 2.456534 6.348113 2.822916 1.412091 2.446934 0.000000 5.098317 7.019411 5.166555 8.710448 6.607788 7.310617 4.347484 2.840337 7.379297 2.447398 2.450386 1.415016 1.414330 0.000000 2.617072 3.225702 2.098293 2.721744 1.108521 2.172449 2.674167 4.107130 2.190474 5.090043 4.834582 6.422144 6.222391 6.907629 0.000000 3.255332 2.133384 1.026159 3.779515 2.108792 3.150967 2.126838 2.681529 2.407387 4.076469 2.619489 5.061558 3.983659 5.027939 2.884933 0.000000 2.611349 4.372004 2.726135 4.106643 2.170732 1.101899 2.926018 4.273600 3.500954 4.967671 5.222907 6.311236 6.515499 6.983983 2.493856 3.554654 0.000000 4.019696 3.959945 3.462623 2.891636 2.214037 1.105558 4.180708 5.604120 2.865489 6.512122 6.327282 7.854550 7.703631 8.380597 2.513106 4.084362 1.790384 0.000000 3.897522 3.397150 2.794811 3.454902 2.200207 1.103646 3.625354 4.770528 2.795102 5.765372 5.284158 6.971416 6.580858 7.327045 3.096343 3.148728 1.798315 1.794271 0.000000 2.452728 6.610219 4.002292 7.453625 5.024326 5.384722 2.640709 2.158212 6.346479 1.094933 3.426987 2.192676 3.917437 3.450645 4.988110 4.577208 4.670693 6.304454 5.772648 0.000000 4.107080 3.679041 2.661590 5.634195 4.021589 5.031566 2.848364 2.199335 4.285344 3.452028 1.096415 3.922568 2.160645 3.431915 4.581640 2.004211 5.205275 6.029940 4.957715 4.343864 0.000000 4.886371 8.208704 5.870461 9.497179 7.148033 7.617584 4.670877 3.446996 8.258371 2.174403 3.922237 1.095579 3.440730 2.180474 7.241645 6.097482 6.998325 8.623436 7.803995 2.530872 5.018104 0.000000 5.859383 6.054989 5.009810 8.099313 6.437065 7.327180 4.755496 3.446847 6.756093 3.918407 2.174542 3.440884 1.095518 2.179993 6.923791 4.455849 7.324054 8.378405 7.177439 5.012850 2.476814 4.347864 0.000000 6.168231 7.984583 6.241489 9.752230 7.689702 8.385463 5.443080 3.936106 8.413527 3.441045 3.442727 2.182503 2.180291 1.095769 7.995531 6.046977 8.053525 9.461677 8.362015 4.361489 4.331611 2.514736 2.511854 0.000000 5.136922 3.240014 4.030415 1.018323 2.644018 3.009975 5.061373 6.420527 2.103107 7.550983 6.846037 8.839628 8.246856 9.149814 2.587079 4.367120 3.898400 2.496063 3.580003 7.518564 6.274387 9.722468 8.747318 10.218690 0.000000 6.160031 2.553962 4.472660 1.019810 3.416371 4.030025 5.737131 6.865729 2.069924 8.162848 6.932236 9.314588 8.258694 9.360794 3.700693 4.399884 5.068035 3.776772 4.213611 8.352148 6.131979 10.297408 8.547080 10.370482 1.758008 0.000000 1.6004131 0.3294797 0.2833568 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5886 NPrTT= 30220 LenC2= 5345 LenP2D= 18069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.84D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.095823996114 -647.007246002822 0.088577993293 -647.314874938955 -0.307628936134 -647.341181587597 -0.026306648641 -647.410034345003 -0.068852757406 -647.417864038461 -0.007829693458 -647.418501719060 -0.000637680599 -647.418588410761 -0.000086691701 -647.418601577510 -0.000013166749 -647.418669885316 -0.000068307807 -647.418669834718 0.000000050599 -647.418670090225 -0.000000255507 -647.418670150874 -0.000000060649 -647.418670167769 -0.000000016895 -647.418670169749 -0.000000001980 -647.418670169787 -0.000000000038 -647.418670169791 -0.000000000004 -647.418670169789 0.000000000002 -647.418670170 18 6.451950346805e+02 -3.207087289355e+03 1.066627159992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.15514063e-01 1.16980040e-01 1.19023779e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013944909 -0.055609894 0.021536460 0.013085123 0.046393286 -0.019470293 0.016536738 -0.002958045 0.003091436 -0.007529351 -0.000731026 0.004735527 0.002161217 -0.003655288 0.005063481 -0.007319981 -0.006257404 -0.011160633 -0.009058578 0.037772852 -0.015512733 -0.016085238 0.001056028 -0.003818574 -0.018529310 -0.036961682 0.018713521 0.013611397 -0.014066856 -0.001144262 0.006363924 0.021063597 -0.000160471 0.007988820 -0.007569409 -0.000806195 0.001631614 0.011908697 0.000455859 0.012078174 0.006303213 -0.001536136 0.002957129 -0.004657111 0.004073702 -0.001109962 0.006165698 -0.002876625 0.003638662 -0.003976094 0.001791379 -0.006793111 -0.003166059 -0.000331658 0.000533618 0.004550973 -0.003797547 -0.005530618 -0.004680105 0.001406645 -0.007138906 0.001270633 0.001630944 0.005104136 -0.003847563 -0.000797564 0.000732480 0.006464320 0.000275054 0.006081484 0.002820355 -0.000605041 0.002376481 -0.003643854 0.001223062 -0.001841031 0.006010740 -0.001979338 0.055609894 0.012916771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -647.432719962374 -647.432922613407 -0.000202651033 -647.432922820508 -0.000000207101 -647.432922647737 0.000000172771 -647.432979112501 -0.000056464765 -647.432979117940 -0.000000005439 -647.432979213461 -0.000000095521 -647.432979305928 -0.000000092467 -647.432979317811 -0.000000011884 -647.432979318404 -0.000000000592 -647.432979318466 -0.000000000063 -647.432979318479 -0.000000000013 -647.432979318 12 6.442676785213e+02 -3.182301410314e+03 1.054860490450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 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 -18.755521 -18.724990 -14.042871 -14.020936 -10.024314 -9.997006 -9.961254 -9.920282 -9.915819 -9.912891 -9.912122 -9.909539 -9.905908 -9.898296 -0.968538 -0.938158 -0.849591 -0.842944 -0.780768 -0.712986 -0.681955 -0.678284 -0.611347 -0.580470 -0.552926 -0.541599 -0.527860 -0.516190 -0.484759 -0.445080 -0.436564 -0.419102 -0.405126 -0.403337 -0.385115 -0.376700 -0.375541 -0.365619 -0.351087 -0.342018 -0.336191 -0.327477 -0.313785 -0.310467 -0.301513 -0.250943 -0.232102 -0.228595 -0.227242 -0.213558 -0.198356 -0.069748 -0.042365 -0.040957 0.016687 0.036490 0.068025 0.083138 0.101562 0.108180 0.109211 0.126821 0.127186 0.136597 0.140347 0.149770 0.158525 0.166199 0.177520 0.182707 0.185105 0.206432 0.215237 0.219916 0.229496 0.255230 0.258108 0.267443 0.273070 0.276829 0.282733 0.288249 0.307080 0.319429 0.322396 0.331859 0.347859 0.353771 0.363640 0.370549 0.375799 0.378819 0.391544 0.392303 0.399760 0.404298 0.410241 0.416624 0.421781 0.441200 0.459236 0.474235 0.478183 0.488146 0.492890 0.511198 0.513809 0.537657 0.558609 0.593179 0.609500 0.618449 0.622157 0.639762 0.662743 0.680816 0.714955 0.732610 0.759926 0.777270 0.790708 0.814188 0.824649 0.867498 0.894630 0.899296 0.911248 0.919304 0.947120 0.968172 0.981580 0.992445 1.014105 1.046422 1.056481 1.083973 1.103133 1.119320 1.144890 1.157138 1.174715 1.216335 1.253861 1.300157 1.327405 1.367109 1.472954 1.485686 1.653041 1.717186 22.284327 22.408894 22.500726 22.551400 22.575485 22.593801 22.619095 22.668343 22.677837 22.773883 31.430452 31.519990 41.526186 41.577351 29.117823 29.117817 22.045816 22.044494 15.958004 15.957184 15.958655 15.953811 15.954816 15.956131 15.955854 15.955804 15.954463 15.956506 2.451309 2.427732 2.140272 2.142601 1.505791 1.582625 1.636802 1.626538 1.528160 1.684812 1.517248 1.564754 1.466777 1.423030 1.221115 1.417201 1.252647 1.544117 1.504567 1.385245 1.374168 1.201816 1.597447 1.698393 1.577388 1.588864 1.470545 1.293618 1.489763 1.334954 1.471129 1.999238 1.212377 2.140432 1.403113 1.980308 2.389764 1.654818 2.111596 1.426745 1.889628 1.345859 1.511017 1.291174 1.091907 1.463357 1.598590 1.406556 1.256202 1.428856 1.398318 1.657069 1.020349 1.268196 1.294652 1.744418 1.352298 1.629879 1.185119 1.318500 1.282965 1.402207 1.367256 1.409764 1.443436 1.898013 1.595244 1.323414 1.906882 1.700580 1.469754 1.407872 1.600174 1.912814 1.602020 1.736774 1.551866 2.015460 1.754191 1.961229 1.719783 1.920515 2.084527 2.025649 2.018643 2.471039 2.255860 2.321156 2.126475 2.641005 2.146402 2.020192 1.915788 2.599185 2.279617 2.063778 2.214232 2.424187 3.087737 2.249726 2.000161 2.332483 2.897829 2.388305 2.691172 2.751155 2.484848 2.592164 2.772374 2.879251 2.999194 2.857272 2.997238 2.973427 2.878667 2.854189 2.961165 2.975066 2.843379 3.008280 2.664772 2.765506 2.785972 2.629975 2.601512 2.701803 2.690759 2.699908 2.884163 2.883049 2.832867 3.308280 3.365320 3.358677 5.094754 5.159129 57.411033 57.407928 57.408843 57.406042 57.399503 57.401166 57.383065 57.390993 57.396108 57.381108 80.074017 80.073459 105.845830 105.844110 6.442676785213D+02 PT3240.700S 2017-07-20T12:28:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.255634 -0.237355 -0.415010 -0.617164 -0.166088 -0.682262 0.152876 0.297552 0.210973 -0.373396 -0.391579 -0.227616 -0.247014 -0.233276 0.256710 0.337504 0.259127 0.213397 0.229480 0.272533 0.248400 0.236414 0.236004 0.236613 0.323517 0.335296 0.00000 -9.99701 -9.96125 -9.92028 -9.91582 -9.91289 -9.91212 -9.90954 -9.90591 -9.89830 -0.96854 -0.93816 -0.84959 -0.84294 -0.78077 -0.71299 -0.68195 -0.67828 -0.61135 -0.58047 -0.55293 -0.54160 -0.52786 -0.51619 -0.48476 -0.44508 -0.43656 -0.41910 -0.40513 -0.40334 -0.38511 -0.37670 -0.37554 -0.36562 -0.35109 -0.34202 -0.33619 -0.32748 -0.31379 -0.31047 -0.30151 -0.25094 -0.23210 -0.22860 -0.22724 -0.21356 -0.19836 -0.06975 -0.04237 -0.04096 0.01669 0.03649 0.06802 0.08314 0.10156 0.10818 0.10921 0.12682 0.12719 0.13660 0.14035 0.14977 0.15853 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13251 0.85921 0.96926 0.86582 1.31293 1.02672 1.03919 0.46408 0.23476 0.39724 1.13252 0.85921 0.97214 0.85893 1.25334 1.07027 1.05518 0.43968 0.24148 0.39467 1.15913 0.83112 0.82127 0.72903 0.94491 1.00638 1.16867 0.10759 0.18363 0.47874 1.15912 0.83130 0.82647 0.72300 0.98264 0.99601 1.16603 0.20086 0.20505 0.51206 1.17432 0.81416 0.73304 0.57939 0.78328 0.89522 0.92930 0.04607 0.04519 0.13777 1.17425 0.81432 0.72689 0.68899 0.92432 0.91700 0.86543 0.21192 0.21237 0.13783 1.17452 0.81402 0.78974 0.23926 0.89754 0.85506 0.74043 0.07854 0.06356 0.17386 1.17437 0.81387 0.75341 0.47694 0.90090 0.91702 0.78324 -0.07274 -0.24307 0.22987 1.17459 0.81407 0.79239 0.25042 0.85078 0.88861 0.72262 0.08009 0.07036 0.15555 1.17440 0.81401 0.75525 0.56343 0.91290 0.96060 0.73144 0.02472 0.19306 0.22047 1.17439 0.81403 0.75141 0.56139 0.93224 0.92042 0.75733 0.12935 0.05616 0.24588 1.17441 0.81415 0.75552 0.52658 0.93300 0.92118 0.75157 0.08638 0.01507 0.24744 1.17441 0.81413 0.75514 0.52421 0.90984 0.94015 0.75485 -0.02285 0.15009 0.24402 1.17444 0.81416 0.75853 0.52354 0.93569 0.91670 0.74371 0.12852 -0.00878 0.24164 0.50849 0.22645 0.48124 0.16552 0.50546 0.21551 0.51112 0.29224 0.50840 0.26472 0.50929 0.21446 0.51784 0.26511 0.51566 0.25405 0.51569 0.25504 0.51561 0.25356 0.49175 0.18195 0.48652 0.17091 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.301715 -0.277419 -0.430484 -0.602539 -0.137745 -0.673324 0.173464 0.266183 0.200512 -0.350286 -0.342600 -0.225324 -0.243988 -0.228142 0.265059 0.353243 0.279027 0.196635 0.226880 0.276250 0.217050 0.230283 0.229271 0.230834 0.326302 0.342572 0.00000 -1.14117808e+00 2.27476633e-01 4.76326880e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9006 0.5782 0.1211 2.9601 -47.4428 -89.0519 -85.2245 8.3343 -5.2164 1.1561 26.4636 -15.1455 -11.3181 8.3343 -5.2164 1.1561 -90.5755 15.5066 7.3601 25.2287 -15.8386 28.4453 -11.7313 -1.3327 -0.6659 -0.3695 -2856.3765 -825.3449 -196.1457 -25.9512 -147.4003 6.8558 -27.6404 44.7480 -38.5367 -735.4079 -729.9219 -169.1719 -4.7826 3.6544 -19.2699 0 -647.4329793 9.054E-9 1.951E-5 19.6750136,-11.2602749,-8.4147387,6.1963842,-3.8782655,0.8595422 C01 [X(C10H12N2O2)] -1.1411781 0.2274766 0.0476327 @ -0.000023207 0.000007846 -0.000001959 0.000004884 0.000001416 -0.000004812 -0.000011250 -0.000032955 0.000018611 -0.000009037 0.000002824 0.000009992 0.000015210 0.000003412 0.000014717 0.000000613 -0.000008025 -0.000005066 -0.000023874 0.000004691 -0.000059607 0.000021394 0.000002625 0.000050117 0.000008530 -0.000000538 -0.000001350 0.000017084 0.000011936 -0.000003947 0.000041550 -0.000023918 0.000012246 -0.000001525 0.000015404 -0.000001797 -0.000034168 0.000017917 0.000007807 0.000002426 -0.000013590 -0.000005981 0.000003002 0.000001681 -0.000002619 -0.000049430 -0.000035424 0.000041778 -0.000001734 0.000006366 -0.000004846 -0.000001228 0.000008420 0.000008835 -0.000004670 0.000001902 0.000001201 -0.000018854 0.000004048 -0.000010051 0.000061717 0.000039256 -0.000049385 -0.000000375 0.000001910 -0.000004147 0.000000210 0.000001752 0.000001652 -0.000001825 0.000003785 -0.000003032 0.000003285 -0.000020487 -0.000012528 0.000001269 -0.000002253 0.000004169 180.11919999999992 AuxInfo=1/0/N:6,14,12,13,10,11,5,8,9,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s2s4s5;s8;s8;s10;s11;s12s13;s5;s3;s6;s6;s6;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000146911 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:6,14,12,13,10,11,5,8,9,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s2s4s5;s8;s8;s10;s11;s12s13;s5;s3;s6;s6;s6;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29778.inp" -scrdir="/scratch/" chk=000146911-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 000146911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 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 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 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 (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| 0.000109 0.000036 0.089972 0.026450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.875847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.7402685340 164 384 164 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:6,14,12,13,10,11,5,8,9,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s2s4s5;s8;s8;s10;s11;s12s13;s5;s3;s6;s6;s6;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.873949 0.000000 2.314355 2.658895 0.000000 5.199455 2.320479 3.670405 0.000000 2.811675 2.463292 1.463934 2.477089 0.000000 3.219776 3.480965 2.504367 3.109289 1.554607 0.000000 1.277693 4.012939 1.379002 4.871010 2.482067 3.206948 0.000000 2.436462 4.784243 2.465362 6.097241 3.838996 4.569931 1.508982 0.000000 4.274540 1.269934 2.410003 1.376977 1.545438 2.562277 3.711656 4.824695 0.000000 2.836379 6.179000 3.729017 7.338978 4.975326 5.508826 2.496635 1.418425 6.122645 0.000000 3.732359 4.569615 2.937744 6.324952 4.394105 5.280073 2.585054 1.420212 4.978145 2.447322 0.000000 4.244486 7.162746 4.915166 8.549707 6.255598 6.820696 3.808188 2.456419 7.279337 1.409968 2.826662 0.000000 4.889148 5.832555 4.346293 7.698116 5.805123 6.638884 3.866963 2.456535 6.348114 2.822916 1.412091 2.446934 0.000000 5.098317 7.019411 5.166555 8.710448 6.607788 7.310617 4.347484 2.840338 7.379297 2.447398 2.450386 1.415016 1.414330 0.000000 2.617072 3.225701 2.098293 2.721744 1.108522 2.172449 2.674167 4.107130 2.190474 5.090044 4.834583 6.422144 6.222391 6.907629 0.000000 3.255333 2.133383 1.026158 3.779515 2.108792 3.150966 2.126838 2.681529 2.407387 4.076470 2.619489 5.061558 3.983660 5.027939 2.884933 0.000000 2.611349 4.372004 2.726135 4.106643 2.170732 1.101899 2.926017 4.273600 3.500955 4.967671 5.222907 6.311235 6.515499 6.983983 2.493857 3.554654 0.000000 4.019695 3.959944 3.462623 2.891635 2.214037 1.105558 4.180708 5.604119 2.865489 6.512122 6.327282 7.854549 7.703631 8.380596 2.513106 4.084361 1.790384 0.000000 3.897522 3.397149 2.794811 3.454901 2.200206 1.103646 3.625354 4.770527 2.795101 5.765372 5.284158 6.971415 6.580859 7.327045 3.096343 3.148727 1.798315 1.794271 0.000000 2.452727 6.610218 4.002292 7.453625 5.024326 5.384722 2.640709 2.158212 6.346479 1.094933 3.426987 2.192675 3.917437 3.450646 4.988110 4.577208 4.670692 6.304453 5.772648 0.000000 4.107081 3.679041 2.661590 5.634195 4.021589 5.031566 2.848365 2.199335 4.285344 3.452028 1.096415 3.922568 2.160645 3.431916 4.581640 2.004211 5.205275 6.029940 4.957715 4.343864 0.000000 4.886370 8.208704 5.870461 9.497179 7.148034 7.617584 4.670878 3.446996 8.258372 2.174403 3.922237 1.095579 3.440730 2.180474 7.241645 6.097482 6.998325 8.623436 7.803995 2.530872 5.018104 0.000000 5.859383 6.054989 5.009809 8.099313 6.437065 7.327179 4.755496 3.446847 6.756093 3.918407 2.174542 3.440884 1.095518 2.179993 6.923791 4.455849 7.324054 8.378404 7.177439 5.012850 2.476814 4.347864 0.000000 6.168231 7.984582 6.241488 9.752229 7.689701 8.385463 5.443080 3.936106 8.413527 3.441045 3.442726 2.182503 2.180290 1.095768 7.995530 6.046977 8.053525 9.461676 8.362014 4.361489 4.331611 2.514736 2.511854 0.000000 5.136922 3.240015 4.030416 1.018323 2.644018 3.009975 5.061373 6.420527 2.103108 7.550983 6.846038 8.839627 8.246857 9.149815 2.587079 4.367120 3.898400 2.496063 3.580003 7.518564 6.274388 9.722468 8.747318 10.218690 0.000000 6.160031 2.553962 4.472660 1.019810 3.416371 4.030025 5.737130 6.865729 2.069924 8.162847 6.932236 9.314588 8.258695 9.360794 3.700693 4.399884 5.068035 3.776772 4.213610 8.352147 6.131979 10.297407 8.547080 10.370481 1.758008 0.000000 C10H12N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:6,14,12,13,10,11,5,8,9,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1,14.1/rA:26O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s2s4s5;s8;s8;s10;s11;s12s13;s5;s3;s6;s6;s6;s10;s11;s12;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6004131 0.3294797 0.2833568 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= 5886 NPrTT= 30220 LenC2= 5345 LenP2D= 18069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.84D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.116747575741 -646.958627772443 0.158119803297 -647.326118856190 -0.367491083747 -647.377177463589 -0.051058607398 -647.422800117096 -0.045622653507 -647.432000409895 -0.009200292799 -647.432881438114 -0.000881028219 -647.432957528971 -0.000076090857 -647.432977024928 -0.000019495957 -647.432968083550 0.000008941378 -647.432967910012 0.000000173538 -647.432968261730 -0.000000351718 -647.432968289699 -0.000000027969 -647.432968317059 -0.000000027360 -647.432968319389 -0.000000002331 -647.432968319419 -0.000000000030 -647.432968319439 -0.000000000020 -647.432968319440 0.000000000000 -647.432968319 18 6.442677133351e+02 -3.182301570113e+03 1.054860619924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 3.03D+02 1.06D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 1.11D+02 2.13D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 3.77D-01 6.99D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 2.29D-04 1.15D-03. 56 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 2.99D-08 1.79D-05. 4 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 4.44D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 1.02D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.108 -7.496 130.313 -3.798 6.741 65.114 296.326 -17.117 289.363 -11.310 32.368 101.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1016.600S 2017-07-20T12:33:15.000+02:00 -18.75552 -18.72499 -14.04287 -14.02094 -10.02431 -9.99700 -9.96125 -9.92028 -9.91582 -9.91289 -9.91212 -9.90954 -9.90591 -9.89829 -0.96854 -0.93816 -0.84959 -0.84294 -0.78077 -0.71298 -0.68195 -0.67828 -0.61135 -0.58047 -0.55293 -0.54160 -0.52786 -0.51619 -0.48476 -0.44508 -0.43656 -0.41910 -0.40512 -0.40333 -0.38511 -0.37670 -0.37554 -0.36562 -0.35109 -0.34202 -0.33619 -0.32748 -0.31379 -0.31047 -0.30151 -0.25094 -0.23210 -0.22860 -0.22724 -0.21356 -0.19835 -0.06975 -0.04237 -0.04095 0.01669 0.03649 0.06802 0.08313 0.10157 0.10818 0.10921 0.12682 0.12719 0.13660 0.14035 0.14976 0.15854 0.16620 0.17751 0.18271 0.18511 0.20644 0.21525 0.21991 0.22951 0.25524 0.25813 0.26744 0.27309 0.27683 0.28274 0.28827 0.30706 0.31942 0.32240 0.33186 0.34788 0.35377 0.36364 0.37054 0.37579 0.37881 0.39156 0.39226 0.39977 0.40430 0.41025 0.41662 0.42177 0.44121 0.45923 0.47423 0.47819 0.48814 0.49289 0.51120 0.51380 0.53766 0.55862 0.59318 0.60950 0.61845 0.62216 0.63978 0.66264 0.68082 0.71497 0.73261 0.75992 0.77727 0.79072 0.81418 0.82466 0.86750 0.89463 0.89930 0.91124 0.91930 0.94711 0.96819 0.98161 0.99245 1.01411 1.04639 1.05650 1.08399 1.10313 1.11933 1.14491 1.15715 1.17472 1.21635 1.25388 1.30019 1.32742 1.36709 1.47294 1.48568 1.65303 1.71719 22.28433 22.40890 22.50073 22.55140 22.57549 22.59380 22.61911 22.66835 22.67784 22.77388 31.43045 31.51999 41.52618 41.57735 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.301722 -0.277410 -0.430496 -0.602612 -0.137638 -0.673358 0.173465 0.266246 0.200512 -0.350297 -0.342619 -0.225304 -0.243957 -0.228177 0.265030 0.353242 0.279048 0.196624 0.226885 0.276218 0.217051 0.230269 0.229255 0.230851 0.326316 0.342578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.301722 -0.277410 -0.077254 0.066281 0.127392 0.029199 0.173465 0.266246 0.200512 -0.074079 -0.125569 0.004965 -0.014702 0.002674 0.00000 1.13835153e+00 2.46493790e-01 5.77914308e-03 1.83107931e+02 -7.49626270e+00 1.30312652e+02 -3.79765289e+00 6.74082217e+00 6.51142263e+01 -11.8065 -8.0384 0.0006 0.0007 0.0008 5.1690 13.7301 46.7639 59.7102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1438 46.7518 59.7064 80.6758 93.7366 179.1895 214.4140 217.2514 234.0827 293.7711 320.2185 369.1576 400.3130 439.9678 450.4376 516.1676 524.8570 569.2393 601.9580 614.4003 640.7525 662.1426 687.6768 702.4969 711.2092 777.4850 795.7879 853.3225 871.7816 916.6730 935.8933 985.5981 989.4269 1007.9867 1024.2712 1036.8436 1064.5006 1078.6470 1086.4668 1104.8591 1171.9422 1182.2971 1195.5709 1224.8547 1280.4719 1318.4407 1323.2114 1365.4868 1385.3050 1395.2787 1431.9102 1453.7494 1471.8337 1484.8555 1500.3069 1557.7684 1593.2673 1603.1943 1611.7315 1645.4896 2990.5237 2991.5009 3089.6341 3113.5978 3121.7107 3131.0701 3144.5061 3157.8206 3168.7527 3479.7623 3521.8903 3673.9266 4.0075 4.4854 4.6845 5.4228 5.4121 4.6516 3.1854 4.2551 1.2012 3.4701 6.7834 3.3645 2.7984 4.8172 3.8021 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