Gaussian 09 GINC-KIMIK2026 CBGUSER 000257586 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1661999999999 0 1 AuxInfo=1/0/N:14,12,10,11,7,8,13,9,6,5,4,2,3,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:25SO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s5;s7s9;s8s9;s1;s4s5;s13;s7;s8;s10;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26048.inp" -scrdir="/scratch/" chk=000257586.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257586 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 14 14 14 2 3 6 12 13 9 13 22 7 8 10 15 11 16 10 11 17 18 19 20 21 14 23 24 25 1.4535 1.4558 1.7294 1.7582 1.2107 1.4237 1.424 1.0237 1.3992 1.3991 1.3926 1.097 1.3919 1.0978 1.4078 1.4153 1.0962 1.0865 1.1002 1.1002 1.0946 1.5012 1.0984 1.1049 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 9 9 13 1 1 7 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 1 1 1 19 19 20 4 4 5 13 13 13 23 23 24 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 6 12 6 12 12 13 22 22 7 8 8 10 15 15 11 16 16 10 11 11 9 17 17 9 18 18 19 20 21 20 21 21 5 14 14 23 24 25 24 25 25 119.4734 108.8693 107.5402 108.2169 107.5632 104.1205 126.2911 115.6901 118.017 120.3839 119.8736 119.7054 120.7557 119.9842 119.2572 120.6549 119.8016 119.5411 122.5757 117.2012 120.2222 119.3369 120.1819 120.4783 119.2967 119.7248 120.9755 112.1633 112.087 114.4957 105.4074 106.0531 105.9643 122.2126 124.3916 113.3954 112.821 109.7159 112.6747 106.635 108.0626 106.5706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 12 12 2 2 2 3 3 3 6 6 6 13 13 22 22 9 9 22 22 1 1 8 8 1 1 7 7 6 6 15 15 6 6 16 16 5 5 11 11 5 5 10 10 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 7 8 7 8 7 8 19 20 21 19 20 21 19 20 21 10 11 10 11 4 14 4 14 10 15 10 15 11 16 11 16 9 17 9 17 9 18 9 18 7 17 7 17 8 18 8 18 23 24 25 23 24 25 28.3365 -149.4411 159.6274 -18.1502 -86.1446 96.0778 3.5087 121.8612 -117.4035 -126.3787 -8.0262 112.7091 118.9294 -122.7181 -1.9828 2.5789 -177.7572 -176.925 2.7389 1.2587 -178.9591 -179.2477 0.5345 -179.7873 -0.4116 -2.0059 177.3697 179.6107 0.1805 1.8179 -177.6123 1.049 -179.5623 -178.3312 1.0575 -0.6828 179.9381 178.7488 -0.6303 179.7527 0.3658 0.0986 -179.2882 -179.9521 -0.581 -0.2799 179.0912 118.725 -0.0078 -118.5663 -61.0518 -179.7845 61.657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5440 LenP2D= 18017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00124 0.00371 0.01066 0.01371 0.01443 0.01785 0.01917 0.01994 0.02085 0.02134 0.02143 0.02160 0.02326 0.02442 0.04045 0.06325 0.06555 0.06705 0.07222 0.08041 0.08711 0.09668 0.12083 0.12619 0.14405 0.15723 0.15753 0.15855 0.15984 0.16011 0.16060 0.16494 0.16875 0.17160 0.17648 0.19056 0.20962 0.21982 0.22954 0.23773 0.23949 0.24618 0.24929 0.26756 0.31495 0.33459 0.33575 0.33661 0.33758 0.33889 0.33968 0.34038 0.34456 0.35034 0.35120 0.35945 0.39505 0.40824 0.41491 0.43759 0.44312 0.45004 0.45947 0.48909 0.49214 0.56267 0.91068 0.92949 RFO step: Lambda=-4.28975207D-09. 1 2 3 0.00130679 0.00000250 0.00000000 0.00000238 0.00000001 0.00000001 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 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 3.09278 3.09614 3.57254 3.62341 2.38869 2.68388 2.65054 1.93212 2.65248 2.65468 2.66524 2.06996 2.65840 2.06945 2.69104 2.69192 2.06162 2.07320 2.07586 2.07679 2.07583 2.88373 2.08580 2.08483 2.08588 2.14055 1.88070 1.86083 1.86847 1.86147 1.82933 2.24518 2.01370 2.02431 2.07477 2.05864 2.14818 2.07563 2.09951 2.10759 2.05825 2.09912 2.12529 2.14305 2.04413 2.09592 2.08414 2.11638 2.08264 2.10384 2.08474 2.09458 1.86770 1.82770 1.86812 1.95844 1.97208 1.95890 2.15381 2.12970 1.99967 1.99288 1.90037 1.90041 1.89978 1.89736 1.86917 0.43312 -2.64961 2.76637 -0.31636 -1.54406 1.65639 -0.92749 1.15436 -3.04625 3.04141 -1.15993 0.92264 1.06371 -3.13763 -1.05506 0.02825 -3.12789 -3.10954 0.01751 0.00778 -3.13091 -3.13764 0.00686 -3.10939 0.00000 -0.02985 3.07954 3.10696 -0.00083 0.02688 -3.08090 0.01038 -3.13875 -3.09886 0.03520 -0.00479 -3.13817 3.10245 -0.03093 3.13707 0.00287 0.01043 -3.12377 -3.14079 -0.00745 -0.01332 3.12002 3.09965 0.97271 -1.05968 -0.04480 -2.17174 2.07906 0.00001 0.00000 0.00001 -0.00001 -0.00003 -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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00002 0.00005 -0.00001 -0.00008 -0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00004 0.00000 -0.00005 -0.00003 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00002 -0.00005 -0.00006 0.00009 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00032 0.00032 0.00009 0.00008 -0.00034 -0.00068 -0.00010 -0.00045 -0.00001 -0.00002 0.00002 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00006 -0.00001 -0.00006 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00004 -0.00001 0.00003 0.00339 0.00346 0.00346 0.00374 0.00380 0.00381 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00011 -0.00013 -0.00009 -0.00010 -0.00012 -0.00013 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00008 -0.00007 -0.00011 -0.00010 0.00000 -0.00004 0.00003 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00004 0.00006 -0.00005 0.00005 0.00006 -0.00006 0.00003 -0.00008 0.00009 0.00008 -0.00001 -0.00002 -0.00001 0.00010 -0.00002 0.00009 -0.00007 -0.00006 -0.00006 -0.00005 0.00048 0.00049 0.00048 0.00052 0.00053 0.00052 0.00002 0.00003 0.00004 -0.00007 -0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 0.00003 -0.00005 -0.00003 -0.00002 0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00004 -0.00007 -0.00005 0.00002 -0.00003 -0.00005 0.00010 0.00001 -0.00013 -0.00017 -0.00008 -0.00012 -0.00010 -0.00014 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00006 0.00000 -0.00001 -0.00003 0.00024 0.00025 -0.00002 -0.00002 -0.00033 -0.00072 -0.00007 -0.00046 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00010 -0.00004 0.00006 0.00001 -0.00007 0.00000 -0.00008 0.00008 0.00002 -0.00002 -0.00008 0.00003 0.00011 0.00002 0.00010 -0.00007 -0.00002 -0.00007 -0.00001 0.00388 0.00396 0.00395 0.00426 0.00434 0.00433 3.09280 3.09617 3.57258 3.62333 2.38865 2.68385 2.65055 1.93213 2.65247 2.65467 2.66523 2.06995 2.65840 2.06944 2.69105 2.69191 2.06162 2.07321 2.07586 2.07679 2.07583 2.88373 2.08580 2.08487 2.08585 2.14059 1.88073 1.86078 1.86844 1.86145 1.82936 2.24517 2.01372 2.02428 2.07479 2.05861 2.14819 2.07563 2.09951 2.10759 2.05825 2.09913 2.12529 2.14306 2.04413 2.09591 2.08415 2.11637 2.08265 2.10385 2.08473 2.09458 1.86771 1.82768 1.86814 1.95843 1.97209 1.95888 2.15385 2.12974 1.99960 1.99284 1.90039 1.90039 1.89973 1.89746 1.86918 0.43299 -2.64978 2.76630 -0.31648 -1.54416 1.65625 -0.92751 1.15433 -3.04631 3.04138 -1.15997 0.92258 1.06371 -3.13764 -1.05509 0.02849 -3.12764 -3.10956 0.01750 0.00745 -3.13163 -3.13771 0.00640 -3.10943 -0.00003 -0.02985 3.07955 3.10695 -0.00073 0.02683 -3.08085 0.01039 -3.13882 -3.09886 0.03512 -0.00471 -3.13815 3.10243 -0.03100 3.13710 0.00297 0.01045 -3.12367 -3.14086 -0.00747 -0.01339 3.12000 3.10353 0.97666 -1.05573 -0.04054 -2.16740 2.08339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.006247 0.001307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.245539e-09 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 1 1 1 1 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 14 14 14 2 3 6 12 13 9 13 22 7 8 10 15 11 16 10 11 17 18 19 20 21 14 23 24 25 1.6366 1.6384 1.8905 1.9174 1.264 1.4202 1.4026 1.0224 1.4036 1.4048 1.4104 1.0954 1.4068 1.0951 1.424 1.4245 1.091 1.0971 1.0985 1.099 1.0985 1.526 1.1038 1.1032 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 9 9 13 1 1 7 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 1 1 1 19 19 20 4 4 5 13 13 13 23 23 24 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 6 12 6 12 12 13 22 22 7 8 8 10 15 15 11 16 16 10 11 11 9 17 17 9 18 18 19 20 21 20 21 21 5 14 14 23 24 25 24 25 25 122.6444 107.7562 106.6175 107.0554 106.6544 104.8128 128.6392 115.3763 115.9843 118.8754 117.9511 123.0819 118.9249 120.2931 120.7559 117.9293 120.271 121.7704 122.7875 117.1201 120.0872 119.4126 121.2597 119.3263 120.5412 119.4468 120.0104 107.0114 104.7197 107.0354 112.2101 112.9916 112.2368 123.4045 122.0226 114.5726 114.1838 108.883 108.8857 108.8495 108.7109 107.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 12 12 2 2 2 3 3 3 6 6 6 13 13 22 22 9 9 22 22 1 1 8 8 1 1 7 7 6 6 15 15 6 6 16 16 5 5 11 11 5 5 10 10 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 7 8 7 8 7 8 19 20 21 19 20 21 19 20 21 10 11 10 11 4 14 4 14 10 15 10 15 11 16 11 16 9 17 9 17 9 18 9 18 7 17 7 17 8 18 8 18 23 24 25 23 24 24.816 -151.8117 158.5016 -18.1261 -88.4682 94.9041 -53.141 66.1398 -174.5375 174.2601 -66.4591 52.8636 60.9461 -179.7731 -60.4504 1.6183 -179.2146 -178.1636 1.0035 0.4457 -179.3879 -179.7735 0.3929 -178.1549 -0.0001 -1.7104 176.4444 178.0155 -0.0473 1.54 -176.5228 0.5945 -179.8371 -177.5515 2.0169 -0.2746 -179.804 177.7575 -1.772 179.741 0.1642 0.5978 -178.979 -179.9538 -0.427 -0.7631 178.7637 177.597 55.7322 -60.7151 -2.5669 -124.4317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1661999999999 AuxInfo=1/0/N:14,12,10,11,7,8,13,9,6,5,4,2,3,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:25SO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s5;s7s9;s8s9;s1;s4s5;s13;s7;s8;s10;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453521 0.000000 1.455800 2.512834 0.000000 6.817543 7.040883 7.759872 0.000000 5.949785 6.575532 6.533922 2.308982 0.000000 1.729426 2.594146 2.585422 5.207364 4.220628 0.000000 2.719654 2.979615 3.855333 4.140255 3.739778 1.399199 0.000000 2.712744 3.824486 2.915192 5.267319 3.701081 1.399143 2.419830 0.000000 4.527392 5.180816 5.166288 2.914699 1.423669 2.798036 2.417048 2.422498 0.000000 4.018125 4.348386 4.989898 2.802382 2.483304 2.426917 1.392592 2.805051 1.407764 0.000000 4.011976 4.970486 4.294782 4.310026 2.423264 2.425035 2.802493 1.391879 1.415347 2.447622 0.000000 1.758213 2.597002 2.599121 7.362915 6.614996 2.750611 3.507394 3.601365 5.251749 4.717871 4.789068 0.000000 6.924899 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AuxInfo=1/0/N:14,12,10,11,7,8,13,9,6,5,4,2,3,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:25SO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s5;s7s9;s8s9;s1;s4s5;s13;s7;s8;s10;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636629 0.000000 1.638405 2.873292 0.000000 7.058885 7.281679 8.078430 0.000000 6.096992 6.783074 6.729890 2.348893 0.000000 1.890507 2.853024 2.841708 5.292199 4.207501 0.000000 2.847288 3.141917 4.103944 4.253942 3.767821 1.403630 0.000000 2.834978 4.082855 3.078422 5.385382 3.727630 1.404798 2.469051 0.000000 4.678551 5.398280 5.379435 2.985845 1.420246 2.788658 2.447391 2.458622 0.000000 4.164344 4.522982 5.233625 2.895495 2.497083 2.423701 1.410383 2.853373 1.424036 0.000000 4.145337 5.211157 4.464682 4.387116 2.427105 2.409083 2.830827 1.406762 1.424503 2.467989 0.000000 1.917425 2.854813 2.856850 7.745559 6.881127 3.017288 3.765607 3.821776 5.521945 4.994384 5.028936 0.000000 7.098497 7.566263 7.904098 1.264043 1.402607 5.231508 4.475319 4.990912 2.544038 3.069057 3.776394 7.828667 0.000000 8.504808 9.045463 9.186746 2.443797 2.464982 6.619101 5.968034 6.188695 3.845180 4.571853 4.853560 9.220045 1.526004 0.000000 2.955562 2.697815 4.435386 4.709500 4.673143 2.172814 1.095373 3.452069 3.447657 2.183823 3.925276 3.763573 5.173461 6.696367 0.000000 2.933731 4.384371 2.592531 6.430601 4.616420 2.173406 3.451507 1.095104 3.461765 3.947543 2.191001 3.860362 5.945360 7.040043 4.339843 0.000000 5.032554 5.134995 6.216109 2.172826 2.738260 3.423667 2.185470 3.944135 2.177133 1.090965 3.451162 5.778064 2.770582 4.285121 2.536887 5.038262 0.000000 5.002641 6.177026 5.044453 4.896788 2.639417 3.406765 3.927837 2.167962 2.190005 3.461493 1.097092 5.829266 4.038931 4.812794 5.022079 2.522986 4.355506 0.000000 2.472986 2.985564 3.766126 7.273240 6.712927 3.160561 3.496036 4.161014 5.401698 4.675222 5.183931 1.098499 7.501432 8.928096 3.304466 4.456187 5.300866 6.078050 0.000000 2.440318 3.056370 3.060998 8.777979 7.938721 3.941817 4.702550 4.740922 6.561358 5.998055 6.020881 1.098990 8.890100 10.293092 4.568669 4.636495 6.757916 6.791086 1.824051 0.000000 2.473314 3.764475 2.985634 7.794837 6.682548 3.156342 4.084975 3.570454 5.393301 5.129430 4.722350 1.098480 7.724196 9.023606 4.340208 3.449945 5.996758 5.373722 1.831940 1.824320 0.000000 6.562631 7.408053 6.980126 3.222177 1.022436 4.706629 4.522521 3.935440 2.075358 3.378157 2.531360 7.345191 2.066226 2.528972 5.504903 4.645350 3.742715 2.293314 7.291353 8.393882 7.020886 0.000000 8.642366 9.347604 9.146512 3.366436 2.576000 6.758467 6.324404 6.105232 3.987162 4.991514 4.708196 9.364617 2.219686 1.103760 7.171470 6.829906 4.926717 4.420392 9.184126 10.436118 9.058166 2.186076 0.000000 9.108095 9.642706 9.885669 2.738217 3.210184 7.235779 6.512972 6.873823 4.519538 5.120397 5.570500 9.639779 2.153034 1.103244 7.176243 7.745549 4.722072 5.560547 9.257414 10.727548 9.423446 3.328995 1.795071 0.000000 9.061547 9.468347 9.738267 2.768555 3.177789 7.201418 6.479434 6.832418 4.485675 5.089451 5.529070 9.927527 2.153481 1.103799 7.135062 7.692669 4.694841 5.513235 9.635003 10.977329 9.808946 3.281444 1.793968 1.775239 0.000000 1.7810059 0.2442714 0.2279497 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= 164 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5390 LenP2D= 17693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.11D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1026.38959121850 -1026.30367754423 0.085913674265 -1026.79249070517 -0.488813160944 -1026.81911801308 -0.026627307907 -1026.93786733533 -0.118749322252 -1026.95191213833 -0.014044802995 -1026.95484822233 -0.002936084003 -1026.95521885070 -0.000370628365 -1026.95524462912 -0.000025778426 -1026.95524573215 -0.000001103029 -1026.95524632320 -0.000000591052 -1026.95523561397 0.000010709233 -1026.95523581515 -0.000000201175 -1026.95523580189 0.000000013254 -1026.95523582110 -0.000000019207 -1026.95523582191 -0.000000000809 -1026.95523582202 -0.000000000116 -1026.95523582203 -0.000000000005 -1026.95523582205 -0.000000000020 -1026.95523582 19 1.024782051659e+03 -4.407511666138e+03 1.359280568346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27419718e+00 -1.49834524e+00 -1.57617946e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.055252491 -0.004308339 -0.088431741 0.032697825 0.162904504 0.083111739 0.076580688 -0.154199979 0.062960792 0.007952067 0.073172262 -0.005827871 0.000873712 0.005027527 0.000282307 -0.059876445 -0.008286494 -0.001004874 0.008304302 0.011707211 -0.001149785 0.010686098 -0.014917561 -0.000578511 -0.017378084 -0.009621276 -0.001175130 -0.006571671 0.013246827 0.000716591 -0.001528146 0.004954641 0.000928500 0.023715483 0.007971675 -0.074881464 0.003501267 -0.070816039 0.005442686 -0.020090609 0.001109962 -0.000112123 0.000707121 -0.000896226 0.000400576 0.000677781 0.002000515 0.000183007 0.002351338 -0.004985431 0.000017398 -0.003124968 -0.005703825 0.000126538 -0.002072760 0.003613680 0.008185245 -0.000285413 -0.004786448 0.007985036 -0.007686862 -0.001539777 0.002596760 -0.001687179 0.001643225 -0.000225473 0.001941124 -0.004114438 -0.003203712 0.003737016 0.000206291 -0.000008535 0.001828807 -0.003382486 0.003662045 0.162904504 0.036773849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.03736192220 -1027.03737451317 -0.000012590972 -1027.03737449344 0.000000019728 -1027.03737452025 -0.000000026804 -1027.03737452494 -0.000000004695 -1027.03737452649 -0.000000001553 -1027.03737452653 -0.000000000039 -1027.03737452656 -0.000000000023 -1027.03737453 8 1.023028978553e+03 -4.331964815552e+03 1.322846066102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.288689 -18.759489 -18.754082 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74102 1.22740 0.97741 1.00569 1.13214 0.60994 1.79774 1.79672 1.79731 0.20942 0.20784 0.20957 0.70620 0.70967 0.69921 0.50877 0.26933 0.47465 1.13287 0.85893 0.97783 1.02020 1.22311 0.89014 1.14521 0.50329 0.33759 0.45947 1.13287 0.85893 0.97734 1.01872 1.17860 0.87068 1.21072 0.48103 0.32489 0.50144 1.13252 0.85919 0.97391 0.86270 1.32204 1.03806 1.01839 0.44197 0.21691 0.38033 1.15917 0.83109 0.82656 0.74285 0.96791 0.98869 1.15857 0.12841 0.16547 0.48610 1.17443 0.81392 0.74371 0.60169 0.78996 0.94029 0.84774 -0.04502 -0.00928 0.25950 1.17439 0.81401 0.75405 0.56052 0.91805 0.94976 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-0.000002745 0.000005754 -0.000001425 -0.000001786 0.000002869 0.000005520 0.000001422 -0.000008945 -0.000009151 -0.000003181 -0.000001474 0.000004800 0.000001323 -0.000006769 -0.000005256 0.000004198 0.000004901 -0.000003636 -0.000000554 0.000007908 0.000003134 0.000037538 -0.000000343 0.000000538 -0.000002600 -0.000013541 0.000000891 -0.000001377 0.000000578 -0.000002555 -0.000000699 0.000003411 0.000001698 0.000000785 0.000003871 -0.000001388 -0.000000203 -0.000000366 0.000002834 -0.000002171 0.000003516 0.000002715 -0.000004531 0.000004498 0.000002986 -0.000003889 0.000002792 -0.000006418 -0.000000011 -0.000003821 0.000006646 0.000001343 -0.000002360 0.000006572 0.000004749 -0.000001043 -0.000004155 0.000005272 0.000003117 202.1661999999999 AuxInfo=1/0/N:14,12,10,11,7,8,13,9,6,5,4,2,3,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:25SO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s5;s7s9;s8s9;s1;s4s5;s13;s7;s8;s10;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000257586 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1661999999999 0 1 AuxInfo=1/0/N:14,12,10,11,7,8,13,9,6,5,4,2,3,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:25SO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s5;s7s9;s8s9;s1;s4s5;s13;s7;s8;s10;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27776.inp" -scrdir="/scratch/" chk=000257586-Freq.chk nprocshared=4 mem=7GB #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 000257586 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000040 0.000011 0.033195 0.009705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.885836e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 959.0523875042 170 392 170 56 56 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 25 25 25 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 0 202.1661999999999 AuxInfo=1/0/N:14,12,10,11,7,8,13,9,6,5,4,2,3,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:25SO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s5;s7s9;s8s9;s1;s4s5;s13;s7;s8;s10;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636629 0.000000 1.638405 2.873292 0.000000 7.058885 7.281679 8.078429 0.000000 6.096992 6.783075 6.729890 2.348893 0.000000 1.890507 2.853025 2.841708 5.292199 4.207502 0.000000 2.847288 3.141918 4.103944 4.253941 3.767821 1.403631 0.000000 2.834977 4.082855 3.078422 5.385381 3.727630 1.404798 2.469051 0.000000 4.678550 5.398280 5.379435 2.985844 1.420247 2.788658 2.447391 2.458621 0.000000 4.164343 4.522982 5.233624 2.895495 2.497084 2.423701 1.410382 2.853373 1.424035 0.000000 4.145337 5.211158 4.464682 4.387115 2.427105 2.409084 2.830828 1.406762 1.424503 2.467990 0.000000 1.917425 2.854812 2.856851 7.745559 6.881128 3.017289 3.765608 3.821776 5.521946 4.994384 5.028937 0.000000 7.098497 7.566263 7.904098 1.264043 1.402607 5.231508 4.475319 4.990912 2.544038 3.069057 3.776394 7.828668 0.000000 8.504808 9.045463 9.186746 2.443797 2.464982 6.619101 5.968034 6.188695 3.845180 4.571854 4.853560 9.220045 1.526004 0.000000 2.955562 2.697816 4.435385 4.709500 4.673143 2.172814 1.095372 3.452069 3.447656 2.183823 3.925276 3.763572 5.173460 6.696367 0.000000 2.933731 4.384372 2.592531 6.430600 4.616421 2.173406 3.451508 1.095105 3.461765 3.947543 2.191001 3.860363 5.945360 7.040044 4.339842 0.000000 5.032554 5.134995 6.216108 2.172826 2.738260 3.423668 2.185470 3.944134 2.177132 1.090965 3.451162 5.778065 2.770581 4.285121 2.536887 5.038262 0.000000 5.002640 6.177027 5.044453 4.896788 2.639417 3.406766 3.927838 2.167962 2.190005 3.461493 1.097092 5.829267 4.038931 4.812794 5.022079 2.522986 4.355505 0.000000 2.472986 2.985564 3.766126 7.273239 6.712927 3.160560 3.496035 4.161014 5.401698 4.675221 5.183932 1.098499 7.501431 8.928095 3.304465 4.456187 5.300866 6.078050 0.000000 2.440318 3.056370 3.060998 8.777979 7.938722 3.941817 4.702550 4.740922 6.561358 5.998055 6.020882 1.098990 8.890100 10.293092 4.568669 4.636495 6.757916 6.791087 1.824051 0.000000 2.473314 3.764475 2.985635 7.794836 6.682548 3.156342 4.084975 3.570454 5.393301 5.129429 4.722351 1.098480 7.724196 9.023606 4.340207 3.449945 5.996758 5.373722 1.831940 1.824321 0.000000 6.562631 7.408054 6.980127 3.222177 1.022436 4.706630 4.522521 3.935440 2.075359 3.378157 2.531360 7.345192 2.066226 2.528972 5.504903 4.645351 3.742715 2.293314 7.291353 8.393882 7.020886 0.000000 8.642366 9.347604 9.146512 3.366435 2.575999 6.758467 6.324403 6.105231 3.987161 4.991514 4.708195 9.364617 2.219686 1.103760 7.171469 6.829906 4.926716 4.420392 9.184125 10.436117 9.058166 2.186075 0.000000 9.108095 9.642707 9.885669 2.738217 3.210184 7.235780 6.512972 6.873823 4.519538 5.120397 5.570500 9.639780 2.153034 1.103244 7.176243 7.745549 4.722072 5.560547 9.257414 10.727548 9.423446 3.328995 1.795071 0.000000 9.061546 9.468348 9.738267 2.768555 3.177789 7.201418 6.479434 6.832417 4.485675 5.089451 5.529070 9.927527 2.153481 1.103799 7.135062 7.692668 4.694841 5.513234 9.635003 10.977329 9.808945 3.281444 1.793967 1.775239 0.000000 C9H11NO3S 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 0 202.1661999999999 AuxInfo=1/0/N:14,12,10,11,7,8,13,9,6,5,4,2,3,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:25SO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s5;s7s9;s8s9;s1;s4s5;s13;s7;s8;s10;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7810058 0.2442714 0.2279497 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= 6105 NPrTT= 30707 LenC2= 5390 LenP2D= 17693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.11D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1026.41917569677 -1025.87427550036 0.544900196413 -1026.70919878538 -0.834923285021 -1026.49452405730 0.214674728078 -1026.98309183896 -0.488567781659 -1027.00055303337 -0.017461194411 -1027.03467774283 -0.034124709461 -1027.03671091059 -0.002033167758 -1027.03717313504 -0.000462224445 -1027.03723502870 -0.000061893661 -1027.03723823824 -0.000003209539 -1027.03737821795 -0.000139979712 -1027.03737835139 -0.000000133435 -1027.03737831644 0.000000034945 -1027.03737842432 -0.000000107882 -1027.03737845728 -0.000000032955 -1027.03737846011 -0.000000002837 -1027.03737846027 -0.000000000152 -1027.03737846028 -0.000000000011 -1027.03737846029 -0.000000000011 -1027.03737846 20 1.023028948950e+03 -4.331964809364e+03 1.322846094450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147954. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 4.13D+02 9.97D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 1.98D+02 3.28D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 6.03D-01 1.36D-01. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 5.69D-04 2.98D-03. 57 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 1.49D-07 4.17D-05. 11 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 1.24D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 2.29D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.732 1.078 134.874 2.609 0.681 83.046 350.408 18.832 351.623 -8.908 7.677 146.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1023.500S 2018-02-23T00:34:14.000+01:00 -88.28869 -18.75949 -18.75408 -18.75400 -14.06928 -10.03175 -9.98676 -9.95854 -9.94733 -9.94351 -9.94167 -9.94049 -9.92898 -9.92410 -7.88080 -5.90053 -5.89877 -5.89799 -0.97478 -0.95946 -0.88944 -0.86765 -0.80856 -0.73356 -0.71119 -0.70924 -0.68215 -0.62250 -0.59850 -0.57010 -0.54124 -0.51588 -0.47708 -0.45424 -0.43398 -0.42846 -0.42600 -0.42287 -0.41912 -0.40970 -0.40493 -0.38498 -0.37852 -0.37493 -0.36847 -0.36321 -0.34072 -0.33725 -0.29697 -0.25860 -0.24342 -0.23150 -0.23136 -0.22881 -0.22612 -0.22260 -0.08628 -0.06853 -0.06701 -0.03789 -0.00694 -0.00182 0.01540 0.02609 0.07223 0.07782 0.08545 0.09552 0.11070 0.12417 0.12951 0.14051 0.14282 0.14803 0.15024 0.15759 0.17493 0.17644 0.20294 0.21115 0.22603 0.22907 0.23597 0.24674 0.25123 0.25671 0.26188 0.28405 0.29465 0.30658 0.31479 0.32156 0.32449 0.34397 0.35071 0.35654 0.36857 0.38072 0.38724 0.39972 0.41405 0.41563 0.43162 0.44288 0.46100 0.47381 0.48457 0.48754 0.55394 0.55907 0.58435 0.59368 0.60587 0.61215 0.62950 0.63413 0.65375 0.69118 0.70388 0.70986 0.75072 0.76289 0.77873 0.78223 0.79085 0.80514 0.82071 0.84226 0.87521 0.90670 0.91772 0.92372 0.93544 0.96369 0.97243 1.01981 1.02792 1.03692 1.04087 1.05737 1.08093 1.08694 1.11932 1.18024 1.19884 1.27766 1.33828 1.37333 1.39223 1.44412 1.50500 1.65975 5.06082 5.09473 5.11826 7.37750 22.25990 22.38644 22.50251 22.52617 22.54689 22.59004 22.60423 22.68655 22.75065 31.46713 41.42396 41.44547 41.52145 191.62258 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 S O O O N C C C C C C C C C H H H H H H H H H H H 0.919942 -0.548626 -0.555213 -0.246040 -0.454829 -0.116989 -0.240072 -0.226399 0.497932 -0.320181 -0.423999 -0.740893 0.229877 -0.778027 0.284449 0.290953 0.320875 0.232196 0.266847 0.293478 0.264316 0.308120 0.214977 0.263379 0.263927 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 S O O O N C C C C C C C C C 0.919942 -0.548626 -0.555213 -0.246040 -0.146709 -0.116989 0.044377 0.064554 0.497932 0.000694 -0.191803 0.083747 0.229877 -0.035744 0.00000 -2.14044558e+00 1.47655769e+00 1.72777419e+00 2.21731610e+02 1.07776218e+00 1.34874277e+02 2.60943486e+00 6.80910085e-01 8.30455267e+01 -7.8326 -0.0002 0.0021 0.0026 5.2721 6.7992 36.3067 40.3320 54.5967 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 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 36.2938 40.2987 54.5897 74.2778 97.0107 114.4157 158.9821 175.0937 187.3375 206.7160 234.5949 300.6950 311.7075 344.4765 376.3465 378.4512 413.8179 422.3158 517.0209 540.7474 586.1909 597.5499 619.6807 653.4817 675.0427 727.3148 785.8778 823.4143 837.2641 870.3621 885.5166 930.5280 963.2284 967.6094 989.7967 995.4120 998.8774 1006.2721 1040.7636 1056.4562 1119.6413 1181.7545 1214.3459 1263.2140 1293.8475 1300.7994 1369.3880 1390.6497 1404.7356 1407.8892 1421.7308 1448.4763 1469.4680 1475.9499 1501.6605 1595.8329 1600.6717 1632.0704 2997.8591 3029.3745 3098.2129 3102.3858 3122.2883 3151.7115 3157.7306 3179.3070 3183.4213 3197.9440 3534.1276 3.3983 1.7010 2.2070 4.3255 5.9195 3.6751 1.2191 3.6609 4.1663 6.8351 4.2608 6.5773 7.4121 5.3670 5.5694 5.1220 2.9727 5.8532 2.9474 4.3151 6.4914 3.2097 6.9667 1.1917 6.0066 3.4060 12.0045 4.7316 1.4159 1.4519 3.1035 6.0220 1.3530 1.4113 2.8460 1.8819 1.3361 1.8617 1.6401 2.4370 1.3083 1.1258 3.4361 1.8720 1.4123 1.1409 4.1684 1.2324 4.5594 1.0529 1.0604 1.0455 1.1626 2.0715 2.2633 6.8896 5.7803 4.9025 1.0363 1.0246 1.0993 1.0993 1.0899 1.0913 1.0954 1.1070 1.1078 1.0949 1.0765 0.0026 0.0016 0.0039 0.0141 0.0328 0.0283 0.0182 0.0661 0.0861 0.1721 0.1382 0.3504 0.4243 0.3752 0.4648 0.4322 0.2999 0.6151 0.4642 0.7434 1.3142 0.6752 1.5762 0.2998 1.6127 1.0615 4.3682 1.8901 0.5848 0.6480 1.4338 3.0722 0.7396 0.7785 1.6428 1.0986 0.7854 1.1107 1.0467 1.6025 0.9663 0.9263 2.9853 1.7600 1.3930 1.1374 4.6054 1.4042 5.3009 1.2296 1.2629 1.2923 1.4792 2.6587 3.0071 10.3375 8.7258 7.6938 5.4872 5.5400 6.2169 6.2340 6.2602 6.3866 6.4351 6.5928 6.6147 6.5975 7.9222 4.9383 4.3569 2.1634 5.5769 2.0820 4.0696 0.5270 2.2592 1.5885 6.6285 1.1388 14.7950 3.4507 32.2264 7.4769 0.5918 0.0016 26.1091 21.1668 26.5719 96.8572 12.3865 4.5338 58.1792 4.0826 2.5926 73.1365 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