Gaussian 09 GINC-KIMIK2074 CBGUSER 000281612 EM64L-G09RevD.01 25-Apr-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 234.14339999999987 0 1 AuxInfo=1/0/N:18,14,15,13,11,12,16,10,6,7,17,8,9,5,4,1,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:29O1O1OO1NC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s6;s7;s10;s11;s12s14;s13;s3s4s16;s3;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11272.inp" -scrdir="/scratch/" chk=000281612.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281612 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 5 5 5 6 6 6 7 7 10 10 10 11 11 12 12 13 13 14 14 15 16 16 18 18 18 8 9 17 18 17 8 9 10 7 8 11 9 12 13 19 20 14 21 15 22 16 23 15 24 25 17 26 27 28 29 1.2013 1.2013 1.3814 1.4521 1.2104 1.4444 1.4444 1.4764 1.424 1.5015 1.3777 1.5015 1.3777 1.5026 1.1207 1.1207 1.4161 1.0911 1.4161 1.0911 1.3381 1.098 1.3895 1.0916 1.0916 1.474 1.0925 1.0946 1.0946 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 17 8 8 9 7 7 8 6 6 9 1 1 5 2 2 5 5 5 5 13 13 19 6 6 14 7 7 15 10 10 16 11 11 15 12 12 14 13 13 17 3 3 4 3 3 3 27 27 28 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 9 10 10 8 11 11 9 12 12 5 6 6 5 7 7 13 19 20 19 20 20 14 21 21 15 22 22 16 23 23 15 24 24 14 25 25 17 26 26 4 16 16 27 28 29 28 29 29 116.4088 112.7843 123.592 123.5917 109.085 121.2233 129.6917 109.0853 121.2231 129.6915 124.1224 131.3495 104.5226 124.122 131.3501 104.5224 112.0306 108.57 108.5702 110.1706 110.1673 107.1893 117.6787 121.4824 120.8389 117.6787 121.4824 120.8389 122.125 116.5261 121.3489 121.0981 118.863 120.0389 121.0981 118.863 120.039 120.7897 123.9499 115.2604 121.5608 108.5548 129.8845 109.5715 109.6253 102.5702 110.6573 112.0513 112.0521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 18 18 17 17 17 9 9 10 10 8 8 10 10 8 8 8 9 9 9 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 5 5 19 19 20 20 6 6 21 21 7 7 22 22 10 10 23 23 11 11 24 24 13 13 26 26 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 4 16 27 28 29 1 6 1 6 2 7 2 7 13 19 20 13 19 20 9 12 9 12 1 5 1 5 14 21 14 21 2 5 2 5 15 22 15 22 16 23 16 23 16 23 15 24 15 24 14 25 14 25 17 26 17 26 12 25 12 25 3 4 3 4 0.031 -179.9769 61.2624 -60.357 -179.56 -179.0568 0.1701 2.9363 -177.8368 179.0571 -0.1706 -2.9361 177.8362 88.9006 -149.2052 -32.9894 -88.8933 33.0009 149.2167 -0.0009 179.9701 -179.9715 -0.0005 179.0484 -0.0991 -0.9843 179.8682 0.029 179.9731 -179.9349 0.0092 -179.0478 0.1005 0.9844 -179.8673 -0.0284 -179.9728 179.936 -0.0084 179.9742 -0.0273 59.0007 -121.0008 -59.0545 120.9441 -0.0286 179.9314 -179.9731 -0.0131 0.0286 -179.9315 179.9735 0.0133 179.9995 -0.0014 0.001 -179.9999 -0.0002 179.9595 -179.9597 -0.0001 179.9954 -0.0133 -0.0038 179.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7155 LenP2D= 23452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.63D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00146 0.00629 0.00793 0.01046 0.01102 0.01225 0.01601 0.01700 0.01715 0.01948 0.01985 0.02045 0.02063 0.02119 0.02140 0.02202 0.02221 0.02915 0.03505 0.04355 0.05009 0.05823 0.06401 0.10006 0.10190 0.10571 0.12616 0.13066 0.15733 0.15843 0.15971 0.15999 0.16002 0.16020 0.16023 0.16227 0.20250 0.21758 0.22001 0.22368 0.22778 0.23254 0.24012 0.24191 0.24534 0.24898 0.25007 0.25083 0.25542 0.27996 0.30319 0.30943 0.31536 0.31717 0.31931 0.32657 0.33372 0.33979 0.34277 0.34306 0.34542 0.34579 0.34633 0.34687 0.34692 0.34923 0.35559 0.36008 0.37835 0.39158 0.40751 0.42784 0.44510 0.46165 0.47866 0.49954 0.58878 0.76567 0.96763 1.03679 RFO step: Lambda=-1.37113069D-08. 1 2 0.00135632 0.00000088 0.00000140 0.00000119 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D58 D59 D60 D61 D62 D63 D64 D65 2.37105 2.37271 2.64947 2.79886 2.37337 2.69944 2.69804 2.78374 2.67779 2.83284 2.65049 2.83086 2.65056 2.86242 2.09199 2.08512 2.68270 2.06816 2.68244 2.06815 2.56761 2.07714 2.67957 2.06962 2.06956 2.80317 2.06954 2.08485 2.08470 2.07646 2.01386 1.95731 2.16439 2.16147 1.89481 2.11914 2.26922 1.89391 2.12031 2.26897 2.18064 2.26396 1.83849 2.17732 2.26561 1.84022 1.95499 1.85888 1.88853 1.91683 1.93649 1.90594 2.05155 2.10847 2.12317 2.05128 2.10874 2.12316 2.16271 2.04342 2.07692 2.11230 2.08785 2.08303 2.11180 2.08827 2.08312 2.11240 2.13360 2.03716 2.14696 1.91731 2.21892 1.92451 1.92470 1.83015 1.90248 1.94088 1.94056 -0.00224 3.13905 1.05359 -1.04831 -3.13881 -3.11918 0.00837 0.02778 -3.12785 3.12733 -0.00725 -0.01962 3.12898 1.49644 -2.69077 -0.64360 -1.63916 0.45680 2.50398 0.00192 -3.13742 3.13830 -0.00104 3.12049 -0.00614 -0.01530 3.14126 0.00223 -3.14015 3.13737 -0.00501 -3.13104 0.00306 0.00804 -3.14105 -0.00084 3.14112 -3.13965 0.00232 -2.15989 0.99976 2.06149 -1.06205 -0.04733 3.11232 -0.00159 3.13974 3.14079 -0.00106 0.00146 -3.13999 -3.14050 0.00123 -3.11844 0.03172 0.00478 -3.12825 -0.00025 3.14120 -3.14158 -0.00013 3.13102 -0.01089 -0.01868 3.12259 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00000 0.00003 0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00010 -0.00007 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00006 0.00002 0.00005 -0.00009 0.00004 0.00005 -0.00013 0.00007 0.00007 0.00004 -0.00012 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00008 -0.00007 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00006 0.00001 0.00005 -0.00007 0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00013 -0.00014 -0.00013 0.00040 0.00032 -0.00029 -0.00037 -0.00030 -0.00030 0.00038 0.00038 0.00003 0.00007 -0.00011 -0.00074 -0.00070 -0.00087 0.00003 0.00012 -0.00007 0.00002 -0.00029 -0.00020 -0.00018 -0.00009 -0.00001 0.00000 -0.00013 -0.00013 0.00016 0.00016 0.00005 0.00005 -0.00001 -0.00005 0.00011 0.00007 -0.00039 -0.00048 -0.00031 -0.00040 -0.00023 -0.00032 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00012 -0.00007 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00027 0.00030 0.00022 0.00025 -0.00004 0.00001 0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00003 -0.00002 0.00003 -0.00001 0.00011 -0.00001 -0.00002 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00002 0.00004 -0.00003 0.00008 0.00007 -0.00120 -0.00124 -0.00117 -0.00001 0.00004 -0.00003 0.00002 -0.00016 -0.00007 -0.00014 -0.00005 -0.00053 -0.00059 -0.00061 -0.00055 -0.00061 -0.00063 -0.00005 -0.00005 -0.00002 -0.00002 0.00006 0.00001 0.00003 -0.00003 0.00003 -0.00002 0.00007 0.00002 0.00017 0.00007 0.00018 0.00008 0.00000 0.00005 -0.00001 0.00005 -0.00084 -0.00085 -0.00084 -0.00084 -0.00078 -0.00079 -0.00002 -0.00001 0.00003 0.00004 0.00001 0.00000 -0.00004 -0.00006 0.00000 0.00017 0.00001 0.00017 0.00000 0.00001 -0.00001 0.00000 0.00028 0.00026 0.00012 0.00010 -0.00001 0.00005 0.00003 0.00000 -0.00002 0.00004 -0.00003 0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00003 -0.00008 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00013 -0.00011 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00006 0.00003 0.00016 -0.00014 0.00005 -0.00002 0.00006 -0.00012 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00004 0.00002 -0.00004 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00006 -0.00006 -0.00001 0.00002 -0.00005 0.00002 0.00004 -0.00004 -0.00001 0.00003 0.00002 -0.00004 0.00007 0.00008 -0.00133 -0.00137 -0.00129 0.00039 0.00036 -0.00032 -0.00035 -0.00046 -0.00037 0.00024 0.00033 -0.00050 -0.00052 -0.00072 -0.00129 -0.00131 -0.00150 -0.00002 0.00007 -0.00009 0.00000 -0.00023 -0.00020 -0.00015 -0.00012 0.00002 -0.00002 -0.00006 -0.00010 0.00033 0.00023 0.00023 0.00013 -0.00001 0.00000 0.00010 0.00011 -0.00123 -0.00133 -0.00114 -0.00124 -0.00101 -0.00111 -0.00003 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00012 0.00010 -0.00002 0.00020 0.00002 0.00004 0.00001 0.00002 0.00055 0.00056 0.00035 0.00036 2.37103 2.37276 2.64950 2.79885 2.37335 2.69948 2.69801 2.78376 2.67777 2.83285 2.65053 2.83085 2.65059 2.86234 2.09201 2.08514 2.68269 2.06816 2.68242 2.06815 2.56761 2.07714 2.67962 2.06963 2.06956 2.80317 2.06955 2.08485 2.08471 2.07646 2.01383 1.95729 2.16452 2.16136 1.89483 2.11914 2.26920 1.89389 2.12032 2.26897 2.18065 2.26395 1.83848 2.17735 2.26555 1.84025 1.95515 1.85874 1.88858 1.91681 1.93654 1.90581 2.05154 2.10844 2.12320 2.05127 2.10871 2.12320 2.16273 2.04338 2.07693 2.11230 2.08789 2.08300 2.11180 2.08830 2.08309 2.11246 2.13354 2.03715 2.14698 1.91726 2.21894 1.92455 1.92465 1.83014 1.90251 1.94090 1.94052 -0.00217 3.13913 1.05225 -1.04968 -3.14011 -3.11879 0.00873 0.02746 -3.12820 3.12687 -0.00762 -0.01938 3.12932 1.49594 -2.69130 -0.64431 -1.64045 0.45549 2.50248 0.00190 -3.13735 3.13821 -0.00104 3.12026 -0.00634 -0.01545 3.14114 0.00225 -3.14017 3.13731 -0.00511 -3.13071 0.00329 0.00827 -3.14092 -0.00086 3.14112 -3.13954 0.00243 -2.16111 0.99843 2.06034 -1.06329 -0.04834 3.11121 -0.00162 3.13973 3.14080 -0.00103 0.00146 -3.14000 -3.14052 0.00120 -3.11856 0.03182 0.00476 -3.12805 -0.00023 3.14124 -3.14158 -0.00011 3.13157 -0.01032 -0.01833 3.12295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.005425 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.284758e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 5 5 5 6 6 6 7 7 10 10 10 11 11 12 12 13 13 14 14 15 16 16 18 18 18 8 9 17 18 17 8 9 10 7 8 11 9 12 13 19 20 14 21 15 22 16 23 15 24 25 17 26 27 28 29 1.2547 1.2556 1.402 1.4811 1.2559 1.4285 1.4277 1.4731 1.417 1.4991 1.4026 1.498 1.4026 1.5147 1.107 1.1034 1.4196 1.0944 1.4195 1.0944 1.3587 1.0992 1.418 1.0952 1.0952 1.4834 1.0952 1.1033 1.1032 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 17 8 8 9 7 7 8 6 6 9 1 1 5 2 2 5 5 5 5 13 13 19 6 6 14 7 7 15 10 10 16 11 11 15 12 12 14 13 13 17 3 3 4 3 3 3 27 27 28 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 9 10 10 8 11 11 9 12 12 5 6 6 5 7 7 13 19 20 19 20 20 14 21 21 15 22 22 16 23 23 15 24 24 14 25 25 17 26 26 4 16 16 27 28 29 28 29 29 115.3854 112.1456 124.0103 123.8433 108.5647 121.4178 130.0167 108.5128 121.4849 130.0022 124.9413 129.7151 105.3378 124.7515 129.81 105.4371 112.0126 106.5058 108.2048 109.8264 110.9526 109.2021 117.5449 120.8063 121.6489 117.5296 120.8221 121.6483 123.9142 117.0795 118.9985 121.0257 119.6252 119.3491 120.997 119.6489 119.3541 121.0316 122.2461 116.7206 123.0117 109.8536 127.1347 110.2663 110.277 104.8598 109.0043 111.2042 111.1858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D57 D58 D59 D60 D61 D62 D63 D64 18 18 17 17 17 9 9 10 10 8 8 10 10 8 8 8 9 9 9 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 5 5 19 19 20 20 6 6 21 21 7 7 22 22 10 10 23 23 11 11 24 24 13 13 26 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 17 17 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 4 16 27 28 29 1 6 1 6 2 7 2 7 13 19 20 13 19 20 9 12 9 12 1 5 1 5 14 21 14 21 2 5 2 5 15 22 15 22 16 23 16 23 16 23 15 24 15 24 14 25 14 25 17 26 17 26 12 25 12 25 3 4 3 -0.1284 179.8543 60.3661 -60.0636 -179.8406 -178.7157 0.4797 1.5918 -179.2128 179.1829 -0.4155 -1.124 179.2776 85.7398 -154.17 -36.8754 -93.9172 26.173 143.4676 0.11 -179.7609 179.8115 -0.0594 178.7907 -0.3519 -0.8767 179.9807 0.1276 -179.9174 179.7581 -0.2869 -179.3954 0.1751 0.4608 -179.9687 -0.0483 179.973 -179.8884 0.1329 -123.7524 57.2821 118.1145 -60.8511 -2.7119 178.3226 -0.0912 179.894 179.9542 -0.0606 0.0839 -179.908 -179.9376 0.0705 -178.6733 1.8175 0.2737 -179.2356 -0.0143 179.9777 -179.9995 -0.0076 179.3945 -0.6238 -1.0702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,14,15,13,11,12,16,10,6,7,17,8,9,5,4,1,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:29O1O1OO1NC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s6;s7;s10;s11;s12s14;s13;s3s4s16;s3;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.629209 0.000000 6.747559 6.746612 0.000000 5.921427 5.921348 2.263511 0.000000 2.340129 2.340131 6.031959 5.222198 0.000000 2.465974 3.559920 8.045523 6.834131 2.329871 0.000000 3.559917 2.465976 8.045274 6.834102 2.329870 1.423999 0.000000 1.201348 3.546909 6.836814 5.866688 1.444372 1.501477 2.383359 0.000000 3.546913 1.201347 6.836334 5.866652 1.444379 2.383361 1.501475 2.405884 0.000000 2.945111 2.945106 4.799599 4.444630 1.476417 3.762390 3.762388 2.574049 2.574053 0.000000 3.179024 4.828075 9.221341 7.891151 3.683839 1.377717 2.441279 2.606684 3.695565 5.076911 0.000000 4.828073 3.179028 9.220904 7.891098 3.683840 2.441278 1.377718 3.695565 2.606681 5.076910 2.852343 0.000000 3.605908 3.605786 3.577586 2.943344 2.470221 4.515128 4.515094 3.374084 3.374023 1.502619 5.764256 5.764201 0.000000 4.562158 5.219747 10.280878 8.835152 4.661197 2.390779 2.773900 3.843407 4.256150 6.124510 1.416067 2.443086 6.798206 0.000000 5.219744 4.562162 10.280687 8.835129 4.661197 2.773899 2.390780 4.256152 3.843404 6.124510 2.443086 1.416067 6.798184 1.389533 0.000000 4.662065 4.661446 2.318756 2.434255 3.731059 5.832317 5.832161 4.615102 4.614783 2.487308 7.066928 7.066669 1.338083 8.130430 8.130320 0.000000 5.680677 5.680116 1.381385 1.210375 4.907045 6.804057 6.803907 5.676818 5.676533 3.847970 7.958765 7.958506 2.445858 8.980885 8.980773 1.473966 0.000000 7.935538 7.934331 1.452120 2.674349 7.302733 9.196710 9.196384 8.046065 8.045452 6.158920 10.315998 10.315413 4.833169 11.342926 11.342667 3.675629 2.408578 0.000000 3.923984 2.654638 4.990702 4.927407 2.118888 4.405631 4.103763 3.420818 2.713319 1.120713 5.762019 5.296755 2.162223 6.672792 6.482255 2.815324 4.209793 6.382689 0.000000 2.654551 3.924056 4.991087 4.927294 2.118897 4.103750 4.405657 2.713274 3.420870 1.120721 5.296727 5.762056 2.162186 6.482246 6.672811 2.815615 4.209955 6.383148 1.803992 0.000000 3.064002 5.717854 9.456241 8.162972 4.231640 2.158387 3.439150 2.915138 4.539871 5.488685 1.091086 3.943421 6.130366 2.186271 3.431527 7.369535 8.228861 10.526823 6.286798 5.517401 0.000000 5.717852 3.064006 9.455490 8.162883 4.231642 3.439149 2.158388 4.539870 2.915134 5.488684 3.943422 1.091087 6.130277 3.431527 2.186271 7.369098 8.228422 10.525813 5.517453 6.286855 5.034494 0.000000 3.611592 3.612004 4.013995 2.699116 2.575917 4.193249 4.193351 3.273704 3.273946 2.221979 5.352419 5.352577 1.098011 6.309557 6.309622 2.127162 2.684004 5.057816 2.966166 2.965839 5.744049 5.744311 0.000000 5.319288 6.307642 11.229605 9.729605 5.691078 3.377387 3.865445 4.754771 5.346041 7.138623 2.165425 3.430696 7.787286 1.091568 2.154269 9.110654 9.922321 12.259683 7.724770 7.429264 2.502378 4.331217 7.267123 0.000000 6.307639 5.319292 11.229292 9.729565 5.691078 3.865444 3.377388 5.346043 4.754768 7.138623 3.430697 2.165425 7.787250 2.154270 1.091567 9.110478 9.922139 12.259253 7.429279 7.724797 4.331218 2.502377 7.267223 2.482385 0.000000 5.097853 5.096901 2.401382 3.324563 4.202212 6.421091 6.420857 5.127213 5.126727 2.771582 7.681505 7.681114 2.148712 8.779023 8.778856 1.092540 2.177295 3.853498 2.827788 2.828394 7.961371 7.960704 3.122193 9.770188 9.769919 0.000000 8.355314 7.837061 2.090845 2.674193 7.493647 9.351944 9.212889 8.324480 8.058271 6.444162 10.484934 10.235373 5.068678 11.409481 11.298548 4.033148 2.699591 1.094577 6.596661 6.839911 10.784163 10.352355 5.158996 12.339941 12.156226 4.344953 0.000000 7.835787 8.347259 2.091551 2.662419 7.488989 9.207361 9.344599 8.054669 8.317427 6.441262 10.229977 10.476269 5.064026 11.291645 11.401123 4.030656 2.693904 1.094622 6.836897 6.596647 10.348328 10.774472 5.151444 12.149498 12.330799 4.346191 1.800460 0.000000 8.650865 8.653902 1.999801 3.723765 8.031742 10.022782 10.023583 8.808835 8.810392 6.782588 11.170817 11.172256 5.575290 12.231753 12.232393 4.313116 3.260152 1.094794 6.909001 6.907408 11.365525 11.368022 5.944047 13.162534 13.163595 4.227296 1.815619 1.815664 0.000000 1.0776824 0.1611636 0.1549044 -10.03187 -10.03184 -10.02243 -9.96047 -9.94407 -9.94340 -9.94313 -9.93828 -9.93826 -9.93671 -9.93633 -9.93131 -9.91789 -1.02445 -1.01859 -1.00832 -0.94192 -0.88905 -0.81945 -0.76047 -0.72862 -0.71820 -0.68237 -0.64968 -0.61950 -0.59190 -0.56536 -0.55212 -0.52576 -0.49813 -0.48013 -0.47891 -0.44888 -0.44363 -0.43870 -0.43031 -0.41942 -0.41651 -0.40879 -0.39993 -0.39640 -0.38863 -0.38055 -0.37932 -0.37312 -0.36346 -0.35293 -0.34999 -0.34222 -0.34001 -0.30266 -0.26677 -0.26323 -0.25817 -0.25549 -0.24824 -0.24472 -0.23211 -0.22937 -0.11962 -0.08283 -0.07916 -0.01952 0.01684 0.02876 0.06009 0.07500 0.08482 0.09115 0.10176 0.10527 0.10531 0.11153 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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1.30199 1.03499 1.07677 0.44400 0.35541 0.21141 1.15928 0.83095 0.82420 0.72922 0.98125 0.98325 1.09651 0.19178 0.10983 0.37869 1.17430 0.81375 0.75159 0.48606 0.89758 0.90578 0.82715 0.00804 -0.18337 0.13964 1.17430 0.81375 0.75161 0.48597 0.89708 0.91731 0.81611 0.00853 -0.19246 0.14828 1.17449 0.81386 0.79423 0.20157 0.88571 0.85837 0.76816 0.15575 0.09237 0.16199 1.17449 0.81386 0.79423 0.20155 0.88640 0.84108 0.78476 0.15486 0.11183 0.14330 1.17427 0.81427 0.73184 0.67003 0.77160 0.97240 0.91286 0.04151 0.19552 0.13451 1.17436 0.81400 0.75504 0.55292 0.89254 0.94489 0.78847 0.06678 0.19052 0.18231 1.17436 0.81400 0.75503 0.55296 0.89250 0.94601 0.78740 0.06701 0.18348 0.18902 1.17449 0.81402 0.76955 0.46838 0.93823 0.72829 0.90808 -0.02926 0.18688 0.09876 1.17441 0.81413 0.75936 0.51339 0.90917 0.90895 0.79426 0.13272 -0.00610 0.21368 1.17441 0.81413 0.75935 0.51341 0.90879 0.91784 0.78576 0.13081 0.03664 0.17282 1.17434 0.81407 0.75429 0.52096 0.92687 0.80602 0.90778 0.03558 0.23381 0.14877 1.17454 0.81397 0.80737 0.19674 0.84138 0.76283 0.88531 0.06859 0.15220 0.07909 1.17433 0.81431 0.75385 0.66141 0.78776 0.97265 0.88926 0.11973 0.19434 0.13967 0.49853 0.24054 0.49852 0.24054 0.51280 0.21679 0.51279 0.21682 0.50759 0.22716 0.51601 0.24199 0.51601 0.24198 0.51080 0.23261 0.51351 0.24699 0.51341 0.24690 0.51531 0.25319 2.3871 0.0857 0.3062 2.4081 -68.6347 -111.2108 -105.3737 -3.3024 -8.5772 2.2182 26.4383 -16.1377 -10.3006 -3.3024 -8.5772 2.2182 -16.5217 14.3813 20.4286 16.3307 -8.8555 -44.5141 11.3264 25.6643 -8.3721 -0.7727 -5894.1503 -839.9892 -576.7885 1.0674 -36.5981 -13.0265 60.4795 -67.7591 39.0125 -1303.8766 -1383.9107 -236.2414 -25.4173 -25.4435 1.8856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,14,15,13,11,12,16,10,6,7,17,8,9,5,4,1,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:29O1O1OO1NC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s6;s7;s10;s11;s12s14;s13;s3s4s16;s3;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709726 0.000000 5.753700 7.308484 0.000000 5.819694 6.030210 2.337040 0.000000 2.380733 2.378784 5.875214 5.208079 0.000000 2.495032 3.591689 7.476971 6.790955 2.328222 0.000000 3.591869 2.495802 7.877432 6.849125 2.328334 1.417025 0.000000 1.254703 3.568920 6.188003 5.793493 1.428480 1.499076 2.368077 0.000000 3.568906 1.255582 6.968398 5.905041 1.427743 2.366442 1.498025 2.369943 0.000000 2.977455 2.970132 4.894859 4.461139 1.473092 3.758775 3.757814 2.562144 2.559509 0.000000 3.204560 4.882390 8.445815 7.846831 3.705793 1.402578 2.459114 2.630287 3.706126 5.096172 0.000000 4.882702 3.205424 9.155049 7.947877 3.705727 2.459953 1.402615 3.708093 2.629205 5.094337 2.880703 0.000000 3.580075 3.698644 3.638737 2.946543 2.477307 4.518026 4.548702 3.345419 3.412994 1.514728 5.782741 5.830703 0.000000 4.593040 5.270360 9.651839 8.823255 4.684913 2.413325 2.798172 3.864079 4.275202 6.145401 1.419626 2.469560 6.835819 0.000000 5.270491 4.593723 9.965159 8.867736 4.685079 2.799238 2.413041 4.277313 3.862724 6.144827 2.470031 1.419486 6.855979 1.417970 0.000000 3.945492 5.052308 2.361938 2.455025 3.581637 5.436988 5.707932 4.119303 4.691399 2.537155 6.575782 7.026292 1.358722 7.748786 7.941156 0.000000 5.124656 6.031341 1.402038 1.255934 4.814913 6.497788 6.730545 5.303596 5.767230 3.899083 7.558797 7.961130 2.474782 8.674462 8.849945 1.483375 0.000000 7.067983 8.457961 1.481091 2.736110 7.179190 8.682078 9.051087 7.479950 8.177439 6.259900 9.593493 10.262388 4.897521 10.747774 11.047795 3.731807 2.437169 0.000000 3.963570 2.584732 5.535867 4.940485 2.078981 4.363537 4.040599 3.388494 2.635189 1.107034 5.747812 5.245624 2.158102 6.648818 6.441400 3.236690 4.497452 6.855921 0.000000 2.711783 3.902340 4.872432 4.961126 2.098353 4.090888 4.371028 2.713452 3.365983 1.103398 5.309640 5.745286 2.169612 6.486429 6.666842 2.669652 4.149417 6.324227 1.801809 0.000000 3.064315 5.767732 8.411942 8.072573 4.242811 2.176524 3.452353 2.934385 4.540344 5.496464 1.094421 3.975076 6.119695 2.200807 3.468832 6.716782 7.678232 9.547188 6.273698 5.530479 0.000000 5.768086 3.065398 9.629288 8.244438 4.242423 3.453052 2.176720 4.542110 2.933682 5.493155 3.975068 1.094416 6.198963 3.468462 2.200670 7.476266 8.362959 10.701208 5.444282 6.249608 5.069404 0.000000 4.256092 3.417732 4.031883 2.640071 2.822902 4.686013 4.477383 3.790475 3.340301 2.240189 5.947575 5.610483 1.099176 6.839023 6.697463 2.121873 2.674283 5.065020 2.600833 3.137228 6.409730 5.850202 0.000000 5.358441 6.360288 10.479708 9.713925 5.722785 3.410409 3.893233 4.789482 5.369145 7.168224 2.179889 3.453756 7.829128 1.095197 2.175407 8.672926 9.560514 11.539929 7.710729 7.447422 2.535347 4.365610 7.846873 0.000000 6.360326 5.359530 10.982819 9.784724 5.722961 3.894257 3.410316 5.371238 4.788404 7.167293 3.454133 2.179990 7.859955 2.175432 1.095162 8.973384 9.838957 12.027370 7.394830 7.722243 4.365836 2.535568 7.629205 2.491613 0.000000 3.794059 5.650181 2.475578 3.375296 3.903881 5.685435 6.133245 4.243380 5.181908 2.807954 6.755146 7.508764 2.152524 8.026581 8.349819 1.095154 2.204691 3.955827 3.553646 2.482150 6.763231 8.040743 3.113373 8.909669 9.417124 0.000000 7.733560 8.538827 2.131383 2.719630 7.532543 9.190075 9.404983 8.013669 8.418934 6.530023 10.190014 10.580051 5.124441 11.288463 11.463796 4.088975 2.729824 1.103254 6.971475 6.697761 10.242286 10.915801 5.152010 12.131423 12.416858 4.452620 0.000000 7.075503 8.538512 2.131460 2.717231 7.265670 8.539589 8.936059 7.458133 8.196542 6.538097 9.353634 10.077391 5.125382 10.451876 10.777999 4.086257 2.727753 1.103178 7.212711 6.695525 9.291257 10.539023 5.154677 11.191033 11.721874 4.443013 1.796339 0.000000 7.561053 9.333961 2.058093 3.802490 7.905948 9.377167 9.848581 8.113421 8.997973 6.947237 10.238419 11.100809 5.688557 11.452900 11.841835 4.418842 3.318314 1.098813 7.570382 6.859012 10.098409 11.591236 5.991473 12.210513 12.845780 4.393488 1.817003 1.816740 0.000000 0.9378064 0.1710109 0.1611044 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= 193 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7205 LenP2D= 23593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.91D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -856.204492743008 -855.978081243026 0.226411499983 -856.470553425706 -0.492472182680 -856.540860373603 -0.070306947897 -856.554228273326 -0.013367899724 -856.559660448641 -0.005432175315 -856.560461832757 -0.000801384116 -856.560522111358 -0.000060278602 -856.560524674457 -0.000002563098 -856.560576349270 -0.000051674813 -856.560576293257 0.000000056013 -856.560576556659 -0.000000263402 -856.560576605376 -0.000000048717 -856.560576619135 -0.000000013759 -856.560576620415 -0.000000001279 -856.560576620445 -0.000000000030 -856.560576620488 -0.000000000043 -856.560576620 17 8.534436957229e+02 -4.380460539089e+03 1.480901336591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.39142509e-01 3.37163419e-02 1.20454972e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.023250967 0.074916266 -0.013422775 -0.024111107 -0.067816850 0.033996065 -0.004834711 0.006856147 0.020480336 0.018096556 -0.021358943 -0.064053462 -0.000360604 0.000663161 0.001920211 -0.014580426 -0.009090903 0.009197261 -0.014470434 0.012977639 0.001872690 0.018395564 -0.077388837 0.017597983 0.019325898 0.072302830 -0.032159415 0.011103582 0.003492772 0.010675605 0.010544433 0.009115722 -0.007689718 0.010501017 -0.012025261 -0.000715056 0.015600353 -0.000602443 -0.001546558 0.004664369 0.015723614 -0.007255944 0.004428738 -0.017011300 0.003610271 -0.015927739 -0.000558115 -0.002016014 -0.006536787 0.016643904 0.050091226 -0.005107520 0.001299405 0.003598648 0.003399183 0.004140835 -0.007201255 0.003345244 -0.007660302 -0.003230313 -0.000700689 0.002382261 -0.000447703 -0.000735605 -0.002167323 0.001065086 -0.003459700 -0.000355772 -0.001092783 0.002424137 0.000107711 -0.001155014 0.002424319 -0.000800615 -0.000848679 0.001411946 0.000699546 0.002169139 -0.002732048 -0.004761312 -0.004195356 -0.002609550 0.001270423 -0.006188286 -0.006247453 -0.000994257 -0.003056193 0.077388837 0.020681440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.578339087097 -856.578381975706 -0.000042888609 -856.578381760574 0.000000215132 -856.578382122800 -0.000000362226 -856.578382247982 -0.000000125182 -856.578382260143 -0.000000012161 -856.578382260361 -0.000000000218 -856.578382260444 -0.000000000083 -856.578382260465 -0.000000000021 -856.578382260 9 8.525924959114e+02 -4.373492974078e+03 1.477939895889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808263 -18.778143 -18.777425 -18.758531 -14.066270 -10.035357 -10.034852 -10.028870 -9.961573 -9.949831 -9.948033 -9.947715 -9.943264 -9.943161 -9.941906 -9.941612 -9.934979 -9.926709 -1.005987 -0.994844 -0.976997 -0.928371 -0.895475 -0.816907 -0.759814 -0.727387 -0.715243 -0.680804 -0.649863 -0.626382 -0.593821 -0.569317 -0.555882 -0.524133 -0.498204 -0.481266 -0.473576 -0.455560 -0.442302 -0.439697 -0.422576 -0.419087 -0.415646 -0.412646 -0.395526 -0.392610 -0.388641 -0.381195 -0.365131 -0.363103 -0.358279 -0.352305 -0.347250 -0.339450 -0.337650 -0.306150 -0.265079 -0.261952 -0.261149 -0.256735 -0.248392 -0.245778 -0.231856 -0.229375 -0.129005 -0.093210 -0.082943 -0.027615 0.007090 0.021277 0.045751 0.079486 0.082012 0.092015 0.095262 0.102015 0.103904 0.109604 0.118199 0.120018 0.123934 0.129331 0.156927 0.158156 0.164694 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22.701711 22.762097 31.477779 41.502198 41.521350 41.544299 41.546089 29.116070 29.117009 29.116993 29.117271 22.044312 15.955625 15.955813 15.957505 15.957590 15.958478 15.951423 15.951030 15.954559 15.955021 15.956240 15.956234 15.955614 15.954380 2.488517 2.386812 2.664883 2.819161 2.189393 1.543022 1.527477 1.664782 1.669441 1.667119 1.643461 1.958139 1.606512 1.568292 1.619475 1.308201 1.534624 1.540842 1.397399 1.321149 1.446252 1.570120 1.301850 1.334622 1.610752 1.680316 1.539493 2.002933 1.822697 2.054573 1.568499 1.624535 1.382525 1.439060 1.274251 1.494484 1.321101 2.188403 1.807530 1.370998 1.516218 2.303853 1.931735 1.786612 2.446735 2.426233 1.930601 1.801532 1.580862 1.740062 2.195279 2.000224 2.028525 1.476754 1.375154 1.851313 1.384092 1.490275 1.321234 1.305905 1.241432 1.469199 1.315370 1.439969 1.796803 2.100346 1.496844 1.100152 1.390835 1.571912 1.677656 1.794718 1.902777 1.391114 1.270285 1.609584 1.529415 1.652793 1.656242 1.492724 1.866136 1.377624 1.503239 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.154422 -0.154452 -0.272799 -0.219144 -0.284960 0.179468 0.179521 0.093507 0.093641 -0.418806 -0.361825 -0.361779 -0.057418 -0.213965 -0.213969 -0.322481 0.217965 -0.507306 0.260929 0.260939 0.270410 0.270390 0.265256 0.241998 0.242010 0.256590 0.239502 0.239695 0.231504 0.00000 -10.03536 -10.03485 -10.02887 -9.96157 -9.94983 -9.94803 -9.94771 -9.94326 -9.94316 -9.94191 -9.94161 -9.93498 -9.92671 -1.00599 -0.99484 -0.97700 -0.92837 -0.89548 -0.81691 -0.75981 -0.72739 -0.71524 -0.68080 -0.64986 -0.62638 -0.59382 -0.56932 -0.55588 -0.52413 -0.49820 -0.48127 -0.47358 -0.45556 -0.44230 -0.43970 -0.42258 -0.41909 -0.41565 -0.41265 -0.39553 -0.39261 -0.38864 -0.38119 -0.36513 -0.36310 -0.35828 -0.35230 -0.34725 -0.33945 -0.33765 -0.30615 -0.26508 -0.26195 -0.26115 -0.25673 -0.24839 -0.24578 -0.23186 -0.22937 -0.12900 -0.09321 -0.08294 -0.02762 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13255 0.85912 0.97963 0.85646 1.20305 1.06933 1.09341 0.36699 0.25584 0.38008 1.13255 0.85912 0.97934 0.85602 1.26005 1.06616 1.04028 0.41568 0.25516 0.33205 1.13243 0.85925 0.95394 0.89511 1.02800 1.18876 1.19099 0.22016 0.39709 0.40933 1.13254 0.85916 0.97728 0.85224 1.24610 1.05414 1.07398 0.44286 0.26190 0.34912 1.15926 0.83094 0.82761 0.71191 0.99167 0.99477 1.08427 0.17889 0.10418 0.33832 1.17431 0.81379 0.75102 0.49718 0.88245 0.90346 0.83645 0.01313 -0.16299 0.11586 1.17431 0.81379 0.75082 0.49509 0.89625 0.90314 0.82373 -0.00375 -0.16529 0.12640 1.17454 0.81389 0.79340 0.22761 0.88082 0.83236 0.77323 0.12939 0.09098 0.16842 1.17454 0.81389 0.79287 0.23302 0.86201 0.83185 0.79310 0.16837 0.09673 0.14434 1.17426 0.81424 0.73305 0.68671 0.78002 0.98543 0.89743 0.04546 0.18279 0.13992 1.17439 0.81402 0.75567 0.55989 0.88083 0.92996 0.79740 0.08086 0.18644 0.17063 1.17439 0.81402 0.75574 0.55989 0.87994 0.92966 0.79857 0.07605 0.18665 0.17560 1.17450 0.81405 0.76618 0.48205 0.86616 0.90749 0.78772 0.01985 0.11306 0.13267 1.17444 0.81415 0.75973 0.52487 0.89422 0.89338 0.80653 0.10132 0.03042 0.21003 1.17444 0.81415 0.75963 0.52497 0.90574 0.89278 0.79587 0.15600 0.02847 0.15795 1.17441 0.81406 0.75956 0.52418 0.87954 0.91726 0.81572 0.08096 0.14977 0.19987 1.17464 0.81401 0.80786 0.23057 0.82705 0.80981 0.80855 0.08409 0.08062 0.12697 1.17437 0.81433 0.75166 0.67191 0.78702 0.96807 0.87500 0.12106 0.19068 0.15109 0.50356 0.24171 0.50834 0.24736 0.51064 0.21893 0.51065 0.21865 0.50820 0.21074 0.51405 0.24579 0.51405 0.24567 0.50915 0.23037 0.50957 0.24850 0.50949 0.24760 0.51300 0.25300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.196447 -0.196412 -0.275062 -0.249311 -0.221818 0.175352 0.185515 0.115366 0.089278 -0.439308 -0.350095 -0.350517 -0.063739 -0.209085 -0.210004 -0.315329 0.235821 -0.505180 0.254731 0.244298 0.270431 0.270708 0.281055 0.240162 0.240286 0.260476 0.241929 0.242908 0.233993 0.00000 9.43978821e-01 5.26663292e-01 -3.18923790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3994 1.3386 -0.8106 2.8646 -71.1917 -115.3078 -100.9819 -4.8423 -6.3748 0.4280 24.6354 -19.4807 -5.1548 -4.8423 -6.3748 0.4280 -6.7147 53.3020 -9.0538 30.8682 29.5949 -73.3804 -3.7389 34.1830 -14.7970 8.4684 -5570.1299 -910.2831 -693.5429 -134.5390 32.6329 30.0070 122.6868 -39.4569 109.0022 -1329.0532 -1225.4672 -280.3074 -46.4291 -72.1876 28.1777 0 -856.5783823 5.893E-9 9.097E-6 18.3158532,-14.4834134,-3.8324398,-3.6001651,-4.7394888,0.3181972 C01 [X(C13H11N1O4)] 0.9439788 0.5266633 -0.3189238 @ 0.000004142 -0.000005988 0.000003756 -0.000000945 -0.000027280 0.000019906 0.000007700 0.000019867 -0.000012921 0.000000374 0.000000540 0.000003427 0.000005576 0.000002752 -0.000008912 -0.000006496 -0.000021861 0.000009042 -0.000011014 0.000011603 -0.000002456 -0.000002092 0.000011739 -0.000003665 0.000001067 0.000029572 -0.000007398 -0.000008134 0.000002078 -0.000014573 0.000011448 0.000006769 -0.000006074 0.000014264 -0.000004291 -0.000006880 -0.000003816 -0.000009875 0.000022387 -0.000005904 0.000013531 -0.000007928 0.000000776 -0.000018953 0.000005925 -0.000009296 -0.000007962 0.000007512 -0.000011190 -0.000003252 -0.000001856 0.000000026 -0.000009703 0.000016876 0.000005880 -0.000001805 -0.000009806 0.000002208 -0.000001770 0.000005388 -0.000002545 -0.000000525 -0.000001539 -0.000003437 -0.000002896 -0.000001576 0.000003040 0.000007196 -0.000004672 0.000002598 -0.000003661 -0.000002509 0.000001499 0.000001543 -0.000004153 0.000005495 0.000004698 0.000000270 -0.000000191 -0.000002318 -0.000001737 -0.000000267 0.000009414 -0.000000839 -0.000000768 0.000000840 0.000005005 234.14339999999987 AuxInfo=1/0/N:18,14,15,13,11,12,16,10,6,7,17,8,9,5,4,1,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:29O1O1OO1NC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s6;s7;s10;s11;s12s14;s13;s3s4s16;s3;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000281612 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:18,14,15,13,11,12,16,10,6,7,17,8,9,5,4,1,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:29O1O1OO1NC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s6;s7;s10;s11;s12s14;s13;s3s4s16;s3;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12486.inp" -scrdir="/scratch/" chk=000281612-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 000281612 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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| 0.000083 0.000029 0.092406 0.031975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.435025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.3821994710 202 476 202 64 64 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,14,15,13,11,12,16,10,6,7,17,8,9,5,4,1,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:29O1O1OO1NC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s6;s7;s10;s11;s12s14;s13;s3s4s16;s3;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709726 0.000000 5.753700 7.308483 0.000000 5.819695 6.030211 2.337040 0.000000 2.380733 2.378785 5.875213 5.208079 0.000000 2.495031 3.591689 7.476970 6.790955 2.328222 0.000000 3.591869 2.495802 7.877432 6.849125 2.328334 1.417026 0.000000 1.254703 3.568920 6.188002 5.793493 1.428479 1.499076 2.368078 0.000000 3.568906 1.255582 6.968397 5.905042 1.427743 2.366443 1.498025 2.369943 0.000000 2.977455 2.970131 4.894859 4.461139 1.473092 3.758776 3.757814 2.562144 2.559509 0.000000 3.204560 4.882390 8.445815 7.846832 3.705794 1.402579 2.459115 2.630287 3.706126 5.096172 0.000000 4.882701 3.205424 9.155048 7.947878 3.705727 2.459952 1.402614 3.708092 2.629205 5.094337 2.880703 0.000000 3.580075 3.698644 3.638737 2.946544 2.477307 4.518026 4.548702 3.345419 3.412993 1.514728 5.782741 5.830702 0.000000 4.593040 5.270361 9.651839 8.823255 4.684913 2.413325 2.798173 3.864080 4.275202 6.145402 1.419626 2.469559 6.835819 0.000000 5.270491 4.593723 9.965159 8.867736 4.685079 2.799238 2.413040 4.277313 3.862723 6.144827 2.470031 1.419485 6.855979 1.417970 0.000000 3.945493 5.052308 2.361938 2.455026 3.581636 5.436987 5.707932 4.119303 4.691399 2.537154 6.575782 7.026292 1.358722 7.748787 7.941156 0.000000 5.124655 6.031340 1.402038 1.255934 4.814912 6.497788 6.730544 5.303595 5.767230 3.899083 7.558797 7.961129 2.474782 8.674462 8.849944 1.483375 0.000000 7.067982 8.457961 1.481090 2.736110 7.179189 8.682078 9.051087 7.479949 8.177439 6.259900 9.593493 10.262387 4.897521 10.747774 11.047794 3.731807 2.437169 0.000000 3.963570 2.584731 5.535867 4.940486 2.078981 4.363537 4.040598 3.388494 2.635189 1.107033 5.747813 5.245624 2.158102 6.648818 6.441400 3.236689 4.497452 6.855920 0.000000 2.711784 3.902340 4.872432 4.961127 2.098352 4.090888 4.371027 2.713452 3.365982 1.103397 5.309639 5.745285 2.169613 6.486429 6.666841 2.669652 4.149417 6.324227 1.801808 0.000000 3.064315 5.767732 8.411941 8.072573 4.242811 2.176523 3.452353 2.934385 4.540344 5.496463 1.094421 3.975076 6.119694 2.200807 3.468832 6.716781 7.678231 9.547188 6.273697 5.530479 0.000000 5.768087 3.065398 9.629288 8.244438 4.242424 3.453053 2.176720 4.542110 2.933682 5.493155 3.975069 1.094417 6.198962 3.468463 2.200671 7.476266 8.362958 10.701208 5.444282 6.249608 5.069405 0.000000 4.256093 3.417732 4.031882 2.640071 2.822902 4.686013 4.477383 3.790474 3.340300 2.240189 5.947575 5.610482 1.099175 6.839023 6.697463 2.121873 2.674283 5.065020 2.600832 3.137228 6.409729 5.850202 0.000000 5.358441 6.360289 10.479708 9.713926 5.722786 3.410409 3.893233 4.789483 5.369146 7.168224 2.179889 3.453756 7.829128 1.095197 2.175407 8.672926 9.560514 11.539930 7.710730 7.447422 2.535347 4.365610 7.846874 0.000000 6.360326 5.359530 10.982818 9.784725 5.722962 3.894257 3.410316 5.371238 4.788405 7.167293 3.454133 2.179990 7.859955 2.175432 1.095162 8.973384 9.838956 12.027370 7.394830 7.722242 4.365836 2.535568 7.629205 2.491613 0.000000 3.794059 5.650180 2.475578 3.375297 3.903881 5.685435 6.133245 4.243380 5.181908 2.807954 6.755146 7.508764 2.152525 8.026581 8.349819 1.095154 2.204691 3.955827 3.553645 2.482150 6.763231 8.040743 3.113373 8.909670 9.417124 0.000000 7.733560 8.538826 2.131383 2.719629 7.532542 9.190074 9.404982 8.013669 8.418934 6.530022 10.190014 10.580050 5.124440 11.288463 11.463795 4.088975 2.729824 1.103254 6.971475 6.697761 10.242285 10.915801 5.152010 12.131424 12.416858 4.452620 0.000000 7.075503 8.538513 2.131460 2.717232 7.265670 8.539589 8.936059 7.458133 8.196542 6.538097 9.353635 10.077391 5.125383 10.451876 10.777999 4.086258 2.727753 1.103178 7.212711 6.695526 9.291256 10.539024 5.154677 11.191034 11.721874 4.443014 1.796339 0.000000 7.561053 9.333961 2.058093 3.802490 7.905947 9.377166 9.848581 8.113421 8.997973 6.947237 10.238419 11.100809 5.688557 11.452900 11.841835 4.418842 3.318314 1.098813 7.570382 6.859012 10.098408 11.591236 5.991473 12.210513 12.845780 4.393488 1.817003 1.816740 0.000000 C13H11NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,14,15,13,11,12,16,10,6,7,17,8,9,5,4,1,2,3/E:(2,3)(5,6)(9,10)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:29O1O1OO1NC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s2s5s7;s5;s6;s7;s10;s11;s12s14;s13;s3s4s16;s3;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9378064 0.1710109 0.1611044 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= 8515 NPrTT= 44367 LenC2= 7205 LenP2D= 23593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.91D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -856.217411230062 -855.861083702110 0.356327527951 -856.350781638493 -0.489697936383 -856.563704850498 -0.212923212005 -856.563549673180 0.000155177318 -856.576942165379 -0.013392492199 -856.578312645718 -0.001370480339 -856.578408434267 -0.000095788549 -856.578416958825 -0.000008524558 -856.578423175872 -0.000006217047 -856.578419371115 0.000003804757 -856.578418476657 0.000000894457 -856.578419788791 -0.000001312133 -856.578419791226 -0.000000002435 -856.578419874770 -0.000000083544 -856.578419878638 -0.000000003869 -856.578419878837 -0.000000000198 -856.578419878887 -0.000000000051 -856.578419878872 0.000000000015 -856.578419879 19 8.525922389054e+02 -4.373492406574e+03 1.477939548319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388157. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 4.52D+02 1.43D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 2.22D+02 2.92D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 8.69D-01 8.66D-02. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 7.45D-04 4.68D-03. 74 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 1.48D-07 3.41D-05. 12 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 1.06D-11 2.52D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 1.75D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.817 -7.459 156.706 25.509 -10.538 105.945 365.672 -39.235 390.904 74.806 -59.193 201.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1516S 2018-04-25T18:44:14.000+02:00 -18.80826 -18.77815 -18.77743 -18.75853 -14.06628 -10.03537 -10.03486 -10.02887 -9.96158 -9.94983 -9.94804 -9.94773 -9.94327 -9.94317 -9.94191 -9.94162 -9.93498 -9.92671 -1.00598 -0.99485 -0.97700 -0.92837 -0.89548 -0.81692 -0.75982 -0.72739 -0.71525 -0.68080 -0.64986 -0.62639 -0.59382 -0.56932 -0.55588 -0.52414 -0.49820 -0.48127 -0.47358 -0.45556 -0.44231 -0.43970 -0.42257 -0.41909 -0.41565 -0.41265 -0.39553 -0.39261 -0.38864 -0.38120 -0.36513 -0.36311 -0.35828 -0.35231 -0.34725 -0.33945 -0.33765 -0.30614 -0.26508 -0.26196 -0.26115 -0.25673 -0.24840 -0.24578 -0.23186 -0.22937 -0.12901 -0.09321 -0.08295 -0.02762 0.00708 0.02128 0.04576 0.07947 0.08199 0.09201 0.09526 0.10200 0.10389 0.10960 0.11819 0.12000 0.12393 0.12933 0.15691 0.15815 0.16468 0.17305 0.18064 0.18210 0.18360 0.20519 0.21006 0.22195 0.22607 0.23288 0.23629 0.24275 0.24905 0.25624 0.26285 0.26403 0.26968 0.28115 0.29499 0.29908 0.30178 0.31381 0.31696 0.31809 0.33283 0.33414 0.33696 0.34336 0.34567 0.36103 0.36360 0.36838 0.37970 0.39543 0.41044 0.41279 0.42151 0.42861 0.42999 0.43971 0.44502 0.45447 0.46510 0.47545 0.48389 0.50617 0.52543 0.52676 0.53764 0.56501 0.58683 0.59176 0.60144 0.62060 0.64791 0.65508 0.67221 0.68430 0.70512 0.72147 0.72361 0.76090 0.76579 0.77366 0.77906 0.79538 0.80263 0.80969 0.82681 0.84658 0.87172 0.88523 0.89246 0.89605 0.91063 0.94362 0.97274 0.98039 0.99611 1.02827 1.04281 1.04821 1.07208 1.08892 1.09359 1.11616 1.13123 1.13890 1.15386 1.18503 1.21511 1.27662 1.30948 1.35539 1.43248 1.46901 1.64252 1.65928 1.71640 1.72729 22.23031 22.32932 22.45964 22.48692 22.50598 22.53714 22.55285 22.55561 22.58328 22.65666 22.66391 22.70171 22.76209 31.47777 41.50220 41.52134 41.54429 41.54609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.196393 -0.196348 -0.275042 -0.249316 -0.221706 0.175210 0.185585 0.115209 0.089092 -0.439285 -0.350037 -0.350507 -0.063711 -0.209055 -0.209988 -0.315347 0.235829 -0.505154 0.254731 0.244314 0.270451 0.270718 0.281047 0.240154 0.240270 0.260488 0.241904 0.242895 0.233991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C C C C C C C C C C -0.196393 -0.196348 -0.275042 -0.249316 -0.221706 0.175210 0.185585 0.115209 0.089092 0.059761 -0.079586 -0.079790 0.217336 0.031099 0.030282 -0.054859 0.235829 0.213636 0.00000 -9.26266945e-01 -6.41937480e-01 2.51070924e-02 2.29816739e+02 -7.45933601e+00 1.56706330e+02 2.55088043e+01 -1.05379333e+01 1.05944677e+02 -5.8613 -0.0006 -0.0004 0.0005 0.4370 6.4297 18.7153 21.9217 38.5124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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