Gaussian 09 GINC-KIMIK2035 CBGUSER 000131409 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.08749999999986 0 1 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,9,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)(14,16)(15,17)/CRV:5.3,6.3,7.3,8.3,11.1,13.1,15.1,17.1/rA:28OOO1O1OOO1O1NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s1s3s10;s2s4s11;s5s7s12;s6s8s13;s10;s11;s9;s12;s12;s13;s13;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7600.inp" -scrdir="/scratch/" chk=000131409.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131409 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 16 16 16 16 16 16 16 16 14 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 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 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 0 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 25 15 26 14 15 16 27 17 28 16 17 10 11 20 12 14 18 13 15 19 16 21 22 17 23 24 1.3602 0.9809 1.3603 0.981 1.2241 1.224 1.3582 0.981 1.3582 0.981 1.2216 1.2218 1.4629 1.4543 1.0198 1.5338 1.5205 1.0965 1.5339 1.5204 1.0961 1.5117 1.0961 1.098 1.5117 1.0961 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 16 17 10 10 11 9 9 9 12 12 14 9 9 9 13 13 15 10 10 10 16 16 21 11 11 11 17 17 23 1 1 3 2 2 4 5 5 7 6 6 8 1 2 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 25 26 27 28 11 20 20 12 14 18 14 18 18 13 15 19 15 19 19 16 21 22 21 22 22 17 23 24 23 24 24 3 10 10 4 11 11 7 12 12 8 13 13 111.8294 111.8248 111.8739 111.8796 110.7157 110.0141 110.4466 109.928 106.3661 112.2615 112.404 106.7587 109.2084 109.9211 106.3667 112.4012 112.4149 106.5607 109.2696 112.5107 110.8724 109.3777 107.6405 108.1898 108.1139 112.5001 110.811 109.466 107.7209 108.0882 108.1174 122.6609 112.1064 125.222 122.6573 112.1038 125.2278 123.6755 109.9635 126.3607 123.6677 109.9645 126.3675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 27 27 28 28 11 11 11 20 20 20 10 10 10 20 20 20 9 9 9 14 14 14 18 18 18 9 9 12 12 18 18 9 9 9 15 15 15 19 19 19 9 9 13 13 19 19 10 10 21 21 22 22 11 11 23 23 24 24 1 1 2 2 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 15 15 16 16 17 17 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 10 4 11 7 12 8 13 12 14 18 12 14 18 13 15 19 13 15 19 16 21 22 16 21 22 16 21 22 1 3 1 3 1 3 17 23 24 17 23 24 17 23 24 2 4 2 4 2 4 5 7 5 7 5 7 6 8 6 8 6 8 -0.5177 -179.3792 -0.5237 -179.3721 0.0786 179.9155 0.0896 179.9029 -178.486 59.576 -59.8126 -56.126 -178.064 62.5474 -177.9999 60.0525 -59.4906 59.8928 -62.0547 178.4021 -178.8955 60.5003 -58.6327 -60.6239 178.7719 59.6389 59.0982 -61.506 179.361 -118.9841 62.1891 120.6644 -58.1623 2.3768 -176.45 -178.8947 60.4488 -58.7065 -60.62 178.7235 59.5682 59.0556 -61.6009 179.2438 -118.9909 62.1961 120.6594 -58.1536 2.5716 -176.2415 149.9329 -30.2356 -87.622 92.2095 28.987 -151.1815 149.9393 -30.2536 -87.6439 92.1632 28.9585 -151.2344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6858 LenP2D= 22847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.73D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00095 0.00234 0.00346 0.00519 0.00553 0.00763 0.00932 0.01163 0.02219 0.02227 0.02235 0.02244 0.03766 0.03862 0.03941 0.04212 0.04498 0.04596 0.04751 0.04884 0.05120 0.05275 0.05345 0.05391 0.06671 0.07016 0.09326 0.09337 0.13058 0.13092 0.13907 0.15099 0.15845 0.16011 0.16046 0.16438 0.17487 0.17929 0.18067 0.21498 0.22101 0.22360 0.23511 0.24258 0.24945 0.25008 0.25089 0.25170 0.25417 0.25821 0.28758 0.29630 0.30159 0.30564 0.31231 0.31744 0.33812 0.33934 0.33995 0.34105 0.34136 0.34504 0.36625 0.39081 0.44644 0.47296 0.50707 0.51198 0.51211 0.51237 0.51447 0.52988 0.53275 0.87783 0.93096 0.94055 0.94640 RFO step: Lambda=-4.12134987D-09. 1 2 0.00028175 0.00000006 0.00000007 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.64167 1.88166 2.64621 1.88274 2.35940 2.36470 2.64227 1.88168 2.64318 1.88189 2.36095 2.36325 2.79178 2.78316 1.93438 2.90406 2.91006 2.09060 2.90438 2.91213 2.08227 2.86628 2.09105 2.08940 2.86320 2.08744 2.09008 1.91469 1.91541 1.90924 1.90826 2.08509 2.02432 2.01977 1.93469 1.87122 1.93563 1.92050 1.91279 1.88809 1.92425 1.91237 1.88990 1.92728 1.91902 1.89032 1.95432 1.92173 1.93479 1.88679 1.88624 1.87753 1.95620 1.90424 1.93888 1.90384 1.88639 1.87213 2.14320 1.92482 2.21356 2.13823 1.93418 2.20672 2.13945 1.93236 2.21123 2.13603 1.93703 2.21005 0.00442 3.08897 0.04209 3.09274 0.02050 -3.13785 0.01385 -3.14022 -2.52735 1.65935 -0.39842 0.02252 -2.07395 2.15146 -2.73380 1.42476 -0.63369 0.99803 -1.12659 3.09814 3.05744 0.95775 -1.11777 -1.15891 3.02459 0.94907 0.91520 -1.18449 3.02318 -1.32389 1.75779 2.85379 -0.34771 0.76460 -2.43690 3.00469 0.89419 -1.16616 -1.16274 3.00995 0.94960 0.92219 -1.18831 3.03453 -1.39737 1.64888 2.76302 -0.47392 0.66082 -2.57611 3.07531 -0.08390 -1.08795 2.03603 0.93941 -2.21980 3.11277 -0.04195 -1.05968 2.06878 0.97041 -2.18431 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00009 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00009 0.00004 0.00007 -0.00003 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00003 0.00006 -0.00004 0.00000 -0.00010 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00036 0.00037 0.00034 0.00024 0.00024 0.00031 -0.00012 -0.00012 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00008 0.00010 0.00007 0.00012 0.00014 0.00012 -0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00006 0.00006 0.00003 0.00035 0.00036 0.00034 0.00036 0.00035 0.00036 0.00006 0.00008 0.00006 0.00008 0.00006 0.00008 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00006 0.00005 -0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00028 -0.00027 -0.00027 -0.00002 -0.00001 -0.00001 0.00025 0.00020 0.00023 -0.00001 -0.00006 -0.00003 -0.00011 -0.00012 -0.00013 -0.00009 -0.00011 -0.00012 -0.00013 -0.00015 -0.00015 -0.00004 -0.00006 -0.00004 -0.00006 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00013 0.00013 0.00010 0.00010 0.00008 0.00008 0.00007 0.00007 0.00009 0.00010 0.00010 0.00010 -0.00007 -0.00010 -0.00004 -0.00007 -0.00007 -0.00010 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00003 -0.00004 -0.00012 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00013 0.00009 0.00012 -0.00003 0.00007 0.00002 -0.00003 0.00000 -0.00002 0.00006 0.00001 0.00002 0.00000 -0.00001 -0.00010 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00007 0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00029 -0.00027 -0.00030 0.00034 0.00036 0.00033 0.00049 0.00044 0.00054 -0.00012 -0.00018 -0.00008 -0.00011 -0.00013 -0.00014 -0.00007 -0.00008 -0.00009 -0.00011 -0.00013 -0.00014 -0.00006 -0.00009 -0.00005 -0.00008 -0.00001 -0.00004 0.00006 0.00008 0.00005 0.00013 0.00014 0.00011 0.00000 0.00001 -0.00002 0.00016 0.00014 0.00007 0.00004 0.00014 0.00011 0.00041 0.00043 0.00044 0.00045 0.00045 0.00046 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00003 2.64163 1.88166 2.64623 1.88274 2.35941 2.36467 2.64225 1.88167 2.64322 1.88189 2.36095 2.36322 2.79174 2.78305 1.93435 2.90406 2.91008 2.09060 2.90439 2.91221 2.08227 2.86628 2.09105 2.08939 2.86320 2.08744 2.09008 1.91471 1.91543 1.90924 1.90826 2.08522 2.02441 2.01989 1.93465 1.87129 1.93565 1.92046 1.91279 1.88806 1.92431 1.91238 1.88992 1.92729 1.91901 1.89022 1.95432 1.92175 1.93477 1.88680 1.88624 1.87754 1.95619 1.90429 1.93890 1.90380 1.88637 1.87213 2.14320 1.92485 2.21354 2.13823 1.93414 2.20676 2.13946 1.93235 2.21124 2.13604 1.93700 2.21007 0.00449 3.08901 0.04208 3.09271 0.02051 -3.13783 0.01386 -3.14022 -2.52764 1.65908 -0.39872 0.02287 -2.07359 2.15179 -2.73331 1.42520 -0.63315 0.99790 -1.12677 3.09806 3.05732 0.95762 -1.11791 -1.15897 3.02450 0.94898 0.91508 -1.18462 3.02304 -1.32396 1.75770 2.85374 -0.34779 0.76459 -2.43694 3.00476 0.89427 -1.16611 -1.16261 3.01009 0.94971 0.92219 -1.18830 3.03451 -1.39721 1.64902 2.76309 -0.47387 0.66096 -2.57600 3.07572 -0.08347 -1.08751 2.03648 0.93986 -2.21933 3.11276 -0.04198 -1.05966 2.06879 0.97039 -2.18434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001363 0.000282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.448016e-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 R26 R27 1 1 2 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 25 15 26 14 15 16 27 17 28 16 17 10 11 20 12 14 18 13 15 19 16 21 22 17 23 24 1.3979 0.9957 1.4003 0.9963 1.2485 1.2513 1.3982 0.9957 1.3987 0.9959 1.2494 1.2506 1.4773 1.4728 1.0236 1.5368 1.5399 1.1063 1.5369 1.541 1.1019 1.5168 1.1065 1.1057 1.5151 1.1046 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 16 17 10 10 11 9 9 9 12 12 14 9 9 9 13 13 15 10 10 10 16 16 21 11 11 11 17 17 23 1 1 3 2 2 4 5 5 7 6 6 8 1 2 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 25 26 27 28 11 20 20 12 14 18 14 18 18 13 15 19 15 19 19 16 21 22 21 22 22 17 23 24 23 24 24 3 10 10 4 11 11 7 12 12 8 13 13 109.7035 109.745 109.3914 109.3355 119.4671 115.9847 115.7242 110.8495 107.2128 110.9037 110.0364 109.5948 108.1793 110.2512 109.5706 108.2832 110.4251 109.9515 108.3075 111.974 110.1073 110.8553 108.1053 108.0738 107.5746 112.0818 109.1049 111.0897 109.0818 108.0823 107.2653 122.7963 110.2842 126.8277 122.5118 110.8201 126.4357 122.5815 110.7163 126.6943 122.3858 110.9835 126.6264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 26 26 27 27 28 28 11 11 11 20 20 20 10 10 10 20 20 20 9 9 9 14 14 14 18 18 18 9 9 12 12 18 18 9 9 9 15 15 15 19 19 19 9 9 13 13 19 19 10 10 21 21 22 22 11 11 23 23 24 1 1 2 2 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 15 15 16 16 17 17 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 3 10 4 11 7 12 8 13 12 14 18 12 14 18 13 15 19 13 15 19 16 21 22 16 21 22 16 21 22 1 3 1 3 1 3 17 23 24 17 23 24 17 23 24 2 4 2 4 2 4 5 7 5 7 5 7 6 8 6 8 6 0.2532 176.9849 2.4117 177.2008 1.1748 -179.7854 0.7937 -179.9213 -144.8067 95.074 -22.8276 1.2905 -118.8288 123.2696 -156.6352 81.6329 -36.3078 57.1829 -64.549 177.5103 175.1781 54.8748 -64.0433 -66.4006 173.2961 54.3779 52.437 -67.8663 173.2155 -75.8536 100.714 163.5102 -19.9223 43.8085 -139.6239 172.1562 51.2334 -66.8158 -66.6199 172.4574 54.4081 52.8375 -68.0852 173.8655 -80.0633 94.474 158.3092 -27.1534 37.8622 -147.6004 176.2022 -4.8069 -62.3349 116.656 53.8242 -127.1849 178.3487 -2.4037 -60.7153 118.5324 55.6004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.08749999999986 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,9,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)(14,16)(15,17)/CRV:5.3,6.3,7.3,8.3,11.1,13.1,15.1,17.1/rA:28OOO1O1OOO1O1NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s1s3s10;s2s4s11;s5s7s12;s6s8s13;s10;s11;s9;s12;s12;s13;s13;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.955012 0.000000 2.268375 4.424067 0.000000 4.431229 2.268347 5.318031 0.000000 4.698985 6.722940 4.195062 6.686640 0.000000 6.721516 4.699057 6.673001 4.195290 9.500472 0.000000 3.344046 5.151672 4.031888 5.430430 2.275341 8.803755 0.000000 5.145685 3.344048 5.411843 4.032047 8.796844 2.275438 7.838569 0.000000 3.353892 3.347227 2.936490 2.931763 4.753864 4.746778 4.345099 4.336730 0.000000 2.391351 3.317486 2.440687 3.380237 3.651802 5.998206 2.921887 5.215356 1.462937 0.000000 3.320437 2.391333 3.373263 2.440670 5.995784 3.651787 5.218257 2.921984 1.454333 2.400098 0.000000 3.502848 4.785597 3.068633 4.489001 2.352062 7.185412 2.442843 6.644208 2.454028 1.533785 3.755264 0.000000 4.786917 3.502997 4.479063 3.068853 7.183306 2.352067 6.648393 2.443087 2.447025 3.757439 1.533854 4.899592 0.000000 1.360201 3.435557 1.224061 4.335705 3.998029 6.349412 3.259633 5.086642 2.388625 1.520466 2.785093 2.538104 4.163223 0.000000 3.440042 1.360264 4.331833 1.224008 6.354811 3.998202 5.097153 3.259831 2.381795 2.787246 1.520427 4.166310 2.538293 3.393931 0.000000 3.610821 5.426182 3.587064 5.449032 1.358224 8.495826 1.221619 7.718151 3.808018 2.532448 4.931712 1.511739 6.232940 3.040983 5.112016 0.000000 5.423600 3.610746 5.433990 3.587052 8.492319 1.358224 7.721499 1.221827 3.799991 4.931731 2.532342 6.231765 1.511729 5.104911 3.040988 7.461826 0.000000 2.404089 2.804117 3.291245 2.850674 4.033836 6.152078 2.698760 5.329405 2.134888 1.096458 2.686493 2.127097 4.118040 2.147330 2.428228 2.728606 5.118577 0.000000 2.805551 2.405155 2.839281 3.291455 6.145453 4.030251 5.328640 2.695358 2.128733 2.683513 1.096100 4.112380 2.124280 2.422603 2.147812 5.114636 2.724892 3.054206 0.000000 4.194680 3.791397 3.885336 2.697329 4.960005 4.765616 4.630951 4.791866 1.019814 2.049739 2.047274 2.628343 2.655955 3.295463 2.597678 4.051045 4.058585 2.452024 2.973438 0.000000 4.374027 5.123131 4.085020 4.329353 2.816965 7.220515 2.955257 6.986053 2.724674 2.179873 4.068740 1.096085 5.048039 3.488924 4.308335 2.119208 6.425667 2.478890 4.665056 2.465285 0.000000 3.977099 5.462847 2.849260 5.213847 2.400493 7.337415 3.241037 6.855930 2.688076 2.162354 4.050509 1.098040 5.002664 2.777690 4.794958 2.127770 6.400411 3.041888 4.310602 2.947825 1.776366 0.000000 5.122608 4.373716 4.316861 4.084729 7.212003 2.818170 6.984634 2.956289 2.718084 4.068308 2.179140 5.043511 1.096056 4.303189 3.488524 6.421213 2.120222 4.667926 2.475463 3.027820 5.273039 4.904646 0.000000 5.468184 3.977837 5.209782 2.850364 7.343678 2.398558 6.867560 3.240277 2.684815 4.058443 2.163532 5.010131 1.098020 4.797146 2.778725 6.409435 2.126432 4.321876 3.040481 2.456623 4.916930 5.169550 1.776365 0.000000 0.980946 3.572054 2.388571 5.282164 5.211167 7.178921 3.991550 5.401287 4.124612 3.264339 3.975742 4.280561 5.338485 1.950562 4.214128 4.273386 5.837756 3.381362 3.241240 5.035372 5.228300 4.602548 5.568780 6.134568 0.000000 3.573148 0.980969 5.277030 2.388474 7.184750 5.211241 5.411702 3.991540 4.118626 3.974334 3.264311 5.339937 4.280705 4.211452 1.950584 5.844291 4.273297 3.241224 3.382392 4.413467 5.571723 6.132166 5.228050 4.603183 4.188179 0.000000 5.116904 7.291630 4.828089 7.387736 0.980953 10.356786 2.403418 9.544758 5.622507 4.414576 6.794876 3.232875 8.050586 4.618664 7.052920 1.949312 9.311786 4.662789 6.882375 5.854133 3.674268 3.360869 8.110836 8.238274 5.543089 7.684787 0.000000 7.288685 5.117063 7.372207 4.828397 10.356072 0.981016 9.551243 2.403519 5.615097 6.796443 4.414643 8.052080 3.232970 7.046050 4.618939 9.314698 1.949423 6.888240 4.659209 5.681666 8.119097 8.231239 3.675613 3.359039 7.676910 5.543252 11.189201 0.000000 0.9595648 0.2302650 0.2299804 -18.77529 -18.77511 -18.77040 -14.01301 -10.04829 -10.04817 -10.04190 -10.04169 -9.96037 -9.96036 -9.92909 -9.92868 -1.04822 -1.04780 -1.04553 -1.04157 -0.96249 -0.96242 -0.96016 -0.95488 -0.88160 -0.76031 -0.72011 -0.66461 -0.65554 -0.60091 -0.59044 -0.54961 -0.54649 -0.50028 -0.48313 -0.47631 -0.45490 -0.44929 -0.44043 -0.42880 -0.42719 -0.42205 -0.41759 -0.41391 -0.41123 -0.39790 -0.38562 -0.36684 -0.36022 -0.35022 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85937 0.95508 0.87165 1.25618 1.18850 1.02526 0.49128 0.38115 0.20624 1.13232 0.85935 0.95587 0.87126 1.25450 1.18596 1.02735 0.49004 0.37774 0.20785 1.13249 0.85916 0.97664 0.83620 1.01149 1.09936 1.28452 0.35538 0.21077 0.42733 1.13247 0.85919 0.97383 0.83537 1.02408 1.10300 1.27466 0.36527 0.21691 0.43245 1.13231 0.85941 0.95433 0.86610 1.01132 1.24600 1.21710 0.19465 0.48157 0.42613 1.13230 0.85941 0.95408 0.86609 1.01116 1.24673 1.21677 0.19450 0.48388 0.42595 1.13249 0.85918 0.97585 0.83953 1.30305 1.03221 1.06238 0.44161 0.34587 0.21986 1.13249 0.85918 0.97581 0.83999 1.30339 1.03156 1.06257 0.44260 0.34651 0.21859 1.15935 0.83085 0.83476 0.81538 0.89585 1.15591 1.00404 0.07425 0.31731 0.20789 1.17425 0.81406 0.73169 0.58648 0.83644 0.91724 0.88590 -0.02724 0.15406 0.06013 1.17425 0.81405 0.73301 0.58326 0.83887 0.91471 0.88750 -0.02367 0.14556 0.10060 1.17418 0.81412 0.72609 0.66604 0.84921 0.96186 0.90233 0.08854 0.22868 0.15272 1.17418 0.81412 0.72656 0.65877 0.84875 0.96148 0.90152 0.08228 0.22916 0.15179 1.17458 0.81380 0.81037 0.22163 0.72871 0.91524 0.82129 0.20338 0.10549 0.07702 1.17459 0.81378 0.81047 0.23921 0.72132 0.92166 0.81996 0.20055 0.10492 0.07127 1.17459 0.81395 0.80908 0.21070 0.87225 0.74104 0.84971 0.10438 0.15326 0.09827 1.17459 0.81395 0.80921 0.21096 0.87240 0.73944 0.85056 0.10338 0.15417 0.09609 0.51843 0.20333 0.51487 0.17605 0.50727 0.22361 0.50984 0.23688 0.50448 0.20732 0.50633 0.20820 0.50806 0.23927 0.47818 0.14097 0.47860 0.14465 0.47796 0.14154 0.47798 0.14148 -0.0885 -0.9229 0.3306 0.9843 -77.3880 -106.6105 -94.0012 0.1921 -0.1130 -2.5584 15.2785 -13.9439 -1.3346 0.1921 -0.1130 -2.5584 0.8688 2.3088 -33.5552 -0.1477 2.8309 20.0360 -0.0566 -3.9284 -18.5481 -36.0459 -2996.0140 -763.5605 -616.8502 66.0869 2.7635 -48.1448 2.8085 -1.3588 -7.1877 -906.3584 -984.9551 -162.6040 1.6110 0.7068 42.1564 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 0 238.08749999999986 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,9,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)(14,16)(15,17)/CRV:5.3,6.3,7.3,8.3,11.1,13.1,15.1,17.1/rA:28OOO1O1OOO1O1NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s1s3s10;s2s4s11;s5s7s12;s6s8s13;s10;s11;s9;s12;s12;s13;s13;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.372791 0.000000 2.324599 5.611381 0.000000 5.641328 2.326012 6.554765 0.000000 5.506508 5.938090 4.172901 6.988551 0.000000 6.090934 5.485312 7.353229 4.290850 9.741623 0.000000 3.890085 4.893632 3.353522 6.551744 2.323221 8.966790 0.000000 5.085838 3.807018 6.837976 3.438566 8.913834 2.322527 7.752260 0.000000 2.977656 3.069772 3.308017 3.297284 4.880767 4.868995 4.329498 4.318244 0.000000 2.412083 3.225120 2.497042 4.263051 3.761700 6.176745 2.871502 5.280305 1.477348 0.000000 3.288314 2.422739 4.413937 2.496244 6.130732 3.765628 5.265446 2.870426 1.472787 2.548007 0.000000 3.733918 4.092975 2.879849 4.925261 2.399182 7.344880 2.475114 6.613246 2.481991 1.536762 3.777882 0.000000 4.209302 3.731251 5.219273 2.909185 7.339891 2.402049 6.655865 2.473954 2.469469 3.820981 1.536933 4.942903 0.000000 1.397909 4.430256 1.248543 5.522528 4.288341 6.523319 3.084472 5.750956 2.429081 1.539940 3.347262 2.520848 4.344644 0.000000 4.458918 1.400312 5.553756 1.251343 6.313963 4.318057 5.566307 3.075715 2.462596 3.254899 1.541033 4.167947 2.527856 4.441129 0.000000 4.183166 4.838652 3.212574 6.111471 1.398231 8.666495 1.249361 7.699970 3.830439 2.531132 4.986618 1.516771 6.280874 3.060917 5.272627 0.000000 5.000841 4.144240 6.428656 3.303366 8.641748 1.398710 7.728140 1.250576 3.816955 5.018319 2.531532 6.263008 1.515141 5.466081 3.072454 7.505843 0.000000 2.539774 2.519113 3.261783 4.115063 4.045291 6.372055 2.696419 5.082037 2.138397 1.106297 2.647956 2.173902 4.129445 2.158320 2.993790 2.721132 5.083437 0.000000 2.617104 2.516575 4.269931 3.287108 6.366663 4.045731 5.107841 2.717811 2.097973 2.656735 1.101891 4.114223 2.175334 3.102709 2.157711 5.088910 2.729465 2.503120 0.000000 3.918203 3.572437 3.793448 3.258489 4.832781 5.069949 4.770345 4.853359 1.023629 2.134364 2.127352 2.526180 2.736096 3.160292 2.780061 4.024487 4.187585 2.888443 2.998842 0.000000 4.570459 3.802760 3.953616 4.387607 2.662052 7.350345 3.138883 6.618990 2.702427 2.180653 3.838839 1.106538 4.987761 3.483638 3.848671 2.137329 6.276997 2.566256 4.370197 2.476770 0.000000 4.087155 4.996928 2.664808 5.492309 2.595310 7.506520 3.189707 7.096501 2.785285 2.189507 4.235786 1.105661 5.139965 2.731499 4.835095 2.136271 6.571600 3.096588 4.662293 2.591194 1.784868 0.000000 3.918784 4.560755 4.758254 3.964262 7.417585 2.666900 6.735672 3.158276 2.644297 3.910186 2.166493 5.042842 1.104625 4.064535 3.478379 6.364386 2.147126 4.411313 2.555089 2.939879 5.286426 5.056128 0.000000 5.084443 4.107203 5.753559 2.675520 7.453992 2.612627 7.096262 3.179834 2.797852 4.261153 2.192897 5.107426 1.106025 4.978764 2.744093 6.547789 2.135231 4.664956 3.098940 2.648681 4.967508 5.206919 1.780086 0.000000 0.995733 5.347869 2.412511 6.564575 6.056151 6.556338 4.433890 5.700157 3.821069 3.288017 4.145337 4.471688 4.864482 1.970845 5.399755 4.798241 5.587169 3.495173 3.450059 4.704450 5.396146 4.671606 4.392666 5.766317 0.000000 5.339381 0.996301 6.491989 2.412688 6.311061 6.046787 5.419788 4.356091 3.910378 4.050398 3.297246 4.687565 4.471201 5.340858 1.973864 5.341341 4.767348 3.322009 3.480400 4.253644 4.206488 5.623651 5.388630 4.691688 6.315660 0.000000 5.992841 6.553975 4.699601 7.797388 0.995742 10.584728 2.404383 9.637598 5.724499 4.490539 6.917678 3.269848 8.187634 4.867248 7.074419 1.967506 9.442732 4.632333 7.049283 5.762129 3.568755 3.518096 8.259116 8.362439 6.472856 6.889934 0.000000 6.720560 5.953528 8.163133 4.832087 10.571546 0.995852 9.678826 2.401129 5.711017 6.955679 4.492123 8.181227 3.271148 7.285007 4.893662 9.455023 1.967358 7.042762 4.632666 5.973374 8.175124 8.407082 3.576796 3.531518 7.157958 6.446230 11.389274 0.000000 0.8162437 0.2279640 0.2024779 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6804 LenP2D= 22427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.74D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -966.391221779101 -966.534984611747 -0.143762832646 -966.668519276456 -0.133534664709 -965.692489789972 0.976029486484 -966.785220028053 -1.092730238081 -966.867015269567 -0.081795241513 -966.876512514036 -0.009497244469 -966.876742809070 -0.000230295034 -966.876754299311 -0.000011490240 -966.876746196915 0.000008102395 -966.876744771033 0.000001425882 -966.876746624657 -0.000001853623 -966.876746642288 -0.000000017631 -966.876746661202 -0.000000018914 -966.876746661721 -0.000000000518 -966.876746661972 -0.000000000251 -966.876746661989 -0.000000000017 -966.876746662 17 9.639517343509e+02 -4.869761171038e+03 1.639759824791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48039517e-02 -3.63093567e-01 1.30064203e-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 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000569209 -0.018835993 -0.016760762 0.001023514 0.015788058 -0.015452972 0.003857495 0.037647198 0.016545249 -0.001154077 -0.043150964 0.021284460 0.014789907 0.011766482 0.021949744 -0.015240510 -0.011538715 0.021939041 0.005222125 -0.017308448 -0.041271820 -0.004677135 0.016917193 -0.040804591 0.005459765 0.011055736 0.010736284 0.008545789 -0.007377464 0.002920915 -0.012759362 0.006772860 0.002855320 0.001346056 0.014246781 0.000561006 -0.000792380 -0.011583610 -0.000635587 0.009581287 -0.018927901 -0.000539233 -0.018887731 0.027581964 -0.012637992 -0.022197703 0.005300276 0.022593366 0.021993093 -0.006665731 0.022255680 0.000918506 -0.004856738 -0.010242392 0.004925507 0.001654746 -0.002760545 -0.002030878 -0.006535549 0.008493326 -0.003170889 -0.005609525 0.003775247 -0.000668397 0.001302026 0.003631648 0.005169323 0.004511208 0.002667718 -0.001371869 -0.001870609 0.004725182 0.000551595 0.010943333 -0.005703056 0.000141367 -0.011396928 -0.006809609 0.010468800 -0.001727085 -0.006723261 -0.010473989 0.001897400 -0.006592365 0.043150964 0.014082480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.904841405427 -966.904869676441 -0.000028271014 -966.904869514385 0.000000162056 -966.904869860642 -0.000000346256 -966.904869965481 -0.000000104839 -966.904869977758 -0.000000012276 -966.904869977828 -0.000000000070 -966.904869977893 -0.000000000065 -966.904869977908 -0.000000000015 -966.904869978 9 9.628049970011e+02 -4.788980408111e+03 1.600178707911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 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 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 -18.823124 -18.822166 -18.820295 -18.819283 -18.781014 -18.778182 -18.777908 -18.775282 -14.021538 -10.053977 -10.050409 -10.044541 -10.043088 -9.969549 -9.968714 -9.939499 -9.932322 -1.030781 -1.028288 -1.026058 -1.024654 -0.951254 -0.948500 -0.946827 -0.945627 -0.865726 -0.759943 -0.717244 -0.665363 -0.643219 -0.589872 -0.578606 -0.540755 -0.536823 -0.490823 -0.486269 -0.479220 -0.456507 -0.438986 -0.431574 -0.426843 -0.424832 -0.422516 -0.419977 -0.411035 -0.409094 -0.383974 -0.373736 -0.364694 -0.358233 -0.357514 -0.349288 -0.344832 -0.341102 -0.339286 -0.330636 -0.289930 -0.288812 -0.284163 -0.282777 -0.258253 -0.248261 -0.245202 -0.244211 -0.200053 -0.068609 -0.063743 -0.061092 -0.055025 0.025351 0.027241 0.029787 0.032837 0.051970 0.078921 0.084421 0.107291 0.121395 0.123480 0.126485 0.131006 0.141943 0.152178 0.156295 0.168437 0.171149 0.186718 0.192589 0.196865 0.197345 0.207666 0.218865 0.231625 0.236978 0.246149 0.282578 0.284478 0.290731 0.318841 0.324447 0.325881 0.347415 0.349893 0.353128 0.369458 0.376014 0.383187 0.399039 0.409091 0.412577 0.427808 0.433351 0.459993 0.466196 0.468251 0.479800 0.486602 0.498634 0.504987 0.519602 0.526320 0.579834 0.590085 0.594983 0.603032 0.604267 0.626249 0.642445 0.649740 0.665637 0.683463 0.700732 0.704809 0.736844 0.741563 0.756884 0.764487 0.773576 0.785828 0.798755 0.807881 0.814810 0.828011 0.842781 0.867521 0.868645 0.876768 0.882896 0.904976 0.909040 0.945450 0.951806 0.971002 0.991766 1.002705 1.009379 1.030233 1.050825 1.073201 1.105384 1.150912 1.194998 1.245158 1.294731 1.369439 1.407357 1.477404 1.559859 1.564293 1.604153 1.624523 1.683227 1.698067 1.728297 1.762422 22.327528 22.376679 22.407580 22.423197 22.548699 22.592576 22.630289 22.654689 31.511099 41.439571 41.443136 41.444117 41.452056 41.513590 41.516819 41.538836 41.552218 29.116003 29.115997 29.116007 29.115970 29.117028 29.117090 29.116973 29.116894 22.048152 15.957838 15.957926 15.957227 15.957169 15.957696 15.957818 15.954788 15.954636 2.506903 2.497147 2.522213 2.519479 2.848122 2.840270 2.864215 2.858543 1.772574 1.530746 1.632266 1.702785 1.722888 1.870076 1.917616 1.740003 1.942761 1.452404 1.373319 1.210963 1.631510 1.468531 2.114022 2.176341 2.155636 2.235753 1.917907 1.785025 1.853867 1.800814 1.822906 1.807036 1.764916 1.853153 2.173971 2.007335 2.097467 1.709850 1.786829 2.397787 2.390671 2.430502 2.429998 2.322394 2.438547 2.434221 2.447108 1.987894 2.352364 2.275225 2.271284 2.394188 1.566662 1.587426 1.587442 1.559165 1.355451 1.408271 1.449768 1.916346 2.034737 2.186253 1.981639 1.730899 2.053085 1.678989 1.781507 2.163012 1.711191 2.012565 1.376431 1.830838 1.679268 1.648216 1.849983 2.014385 2.010407 1.649760 2.118162 1.683028 1.710675 1.625706 1.712649 1.368896 2.631515 1.913164 2.386814 1.684041 2.071038 1.918454 1.724192 1.603342 1.635641 1.964933 2.239758 3.148206 2.297721 2.599509 3.147750 3.272074 2.003216 2.858731 2.461523 2.553886 2.540452 2.668204 2.562362 2.531567 2.564873 2.420123 2.476587 2.533868 2.410896 2.446082 2.499457 2.584496 2.577809 2.790256 2.898376 2.930000 2.677071 2.632157 2.653711 2.954709 2.850666 2.793325 2.725582 2.712101 2.729260 3.061650 2.992757 2.861624 2.877306 2.777527 2.808698 2.896474 2.849182 2.887501 2.764463 2.695489 2.735337 2.757772 2.673792 2.783891 2.834822 3.090058 2.867419 3.245225 3.009115 3.817471 4.816067 4.841378 4.827371 4.792702 5.169915 5.185684 5.179102 5.215814 57.409359 57.404555 57.401088 57.400370 57.397298 57.405569 57.380794 57.381896 80.070267 105.854608 105.853786 105.854533 105.854410 105.842323 105.841782 105.841369 105.839804 9.628049970011D+02 PT4541.700S 2017-07-16T13:23:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O O N C C C C C C C C H H H H H H H H H H H -0.367029 -0.362256 -0.193335 -0.217221 -0.388913 -0.390890 -0.212030 -0.212680 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85937 0.95391 0.89233 1.20973 1.07176 1.16420 0.45216 0.28111 0.40158 1.13238 0.85935 0.95421 0.89371 1.21099 1.08675 1.14524 0.46047 0.29924 0.37682 1.13254 0.85914 0.97766 0.85161 1.05710 1.20854 1.10976 0.32287 0.34633 0.36642 1.13254 0.85914 0.97757 0.84981 1.05766 1.18837 1.12858 0.34457 0.32445 0.37155 1.13237 0.85936 0.95499 0.89013 1.00182 1.24648 1.19622 0.21343 0.49229 0.42278 1.13237 0.85936 0.95505 0.89037 0.99625 1.25202 1.19573 0.20831 0.49794 0.42214 1.13255 0.85914 0.97810 0.85725 1.29288 1.03120 1.04876 0.44352 0.36331 0.22196 1.13255 0.85915 0.97768 0.85728 1.29869 1.02602 1.04848 0.44857 0.36262 0.22192 1.15919 0.83117 0.81457 0.75926 0.90342 1.22658 0.95146 0.09817 0.50655 0.14175 1.17431 0.81407 0.73205 0.60134 0.81175 0.87175 0.92905 -0.01620 0.08269 0.10935 1.17432 0.81407 0.73252 0.59593 0.81768 0.86677 0.92685 -0.01054 0.07359 0.13845 1.17420 0.81416 0.72397 0.67646 0.85200 0.93778 0.91379 0.10625 0.20825 0.17576 1.17421 0.81414 0.72536 0.66349 0.84574 0.94702 0.90904 0.08082 0.21924 0.16197 1.17472 0.81389 0.81535 0.21864 0.74894 0.91577 0.74294 0.12041 0.10867 0.10939 1.17473 0.81389 0.81349 0.24521 0.73376 0.92372 0.75094 0.14246 0.10852 0.09881 1.17469 0.81397 0.81124 0.22678 0.85846 0.71750 0.84127 0.10148 0.16279 0.08751 1.17470 0.81398 0.81111 0.23507 0.85860 0.71465 0.84270 0.09835 0.16546 0.08720 0.50643 0.19056 0.50760 0.18962 0.49855 0.21320 0.50432 0.22987 0.50137 0.21782 0.50262 0.21483 0.50235 0.23233 0.47176 0.14769 0.47145 0.14874 0.47176 0.14540 0.47210 0.14742 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 O O O O O O O O N C C C C C C C C H H H H H H H H H H H -0.418513 -0.419155 -0.231961 -0.234233 -0.409875 -0.409552 -0.228674 -0.232949 -0.392129 -0.110147 -0.129647 -0.582619 -0.541021 0.231275 0.194470 0.204316 0.198196 0.303011 0.302778 0.288251 0.265810 0.280807 0.282556 0.265314 0.380552 0.379813 0.382848 0.380478 0.00000 4.42002946e-02 -1.96646486e-01 4.16952833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1123 -0.4998 1.0598 1.1771 -90.1990 -94.0023 -103.4959 -14.6646 -0.0155 -0.9127 5.7001 1.8968 -7.5969 -14.6646 -0.0155 -0.9127 -6.3973 13.3927 -4.5238 2.6075 -4.4709 2.9742 0.4069 -1.0711 -50.3911 -5.7194 -3389.0710 -964.9898 -480.0068 -365.7186 5.2034 -157.0251 1.5137 -3.3787 -2.0030 -1045.8442 -1045.1134 -226.7678 -6.4041 -6.0876 -9.5675 0 -966.90487 5.219E-9 7.59E-6 4.2378531,1.4102334,-5.6480865,-10.902783,-0.011507,-0.6785446 C01 [X(C8H11N1O8)] 0.0442003 -0.1966465 0.4169528 @ 0.000010741 0.000000325 0.000017654 -0.000001291 0.000001380 -0.000000781 0.000003945 0.000002750 0.000008502 0.000006794 0.000006806 -0.000012860 -0.000010345 0.000002919 -0.000007660 -0.000008799 0.000003038 0.000008350 0.000000287 0.000003927 -0.000002185 0.000001192 0.000006197 0.000009438 -0.000004664 -0.000025159 -0.000005849 -0.000012212 0.000005248 0.000005624 0.000008164 0.000019894 0.000016958 -0.000000296 0.000002379 0.000006299 0.000002729 -0.000000663 -0.000001926 -0.000009623 0.000001269 -0.000018084 -0.000008981 -0.000016734 0.000000251 0.000011772 -0.000005593 0.000011110 0.000011472 -0.000009351 -0.000019203 0.000005485 0.000002574 -0.000001930 0.000000745 -0.000002572 -0.000001514 -0.000000567 0.000001625 -0.000005531 0.000000650 -0.000002114 -0.000001004 -0.000001536 -0.000001713 -0.000001128 -0.000004016 -0.000000220 0.000001390 -0.000001859 -0.000000014 -0.000002326 -0.000000017 0.000002981 0.000003015 0.000002582 0.000001977 -0.000006249 -0.000002206 -0.000000381 0.000002137 -0.000000147 -0.000000779 -0.000002499 238.08749999999986 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,9,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)(14,16)(15,17)/CRV:5.3,6.3,7.3,8.3,11.1,13.1,15.1,17.1/rA:28OOO1O1OOO1O1NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s1s3s10;s2s4s11;s5s7s12;s6s8s13;s10;s11;s9;s12;s12;s13;s13;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000131409 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H11NO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.08749999999986 0 1 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,9,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)(14,16)(15,17)/CRV:5.3,6.3,7.3,8.3,11.1,13.1,15.1,17.1/rA:28OOO1O1OOO1O1NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s1s3s10;s2s4s11;s5s7s12;s6s8s13;s10;s11;s9;s12;s12;s13;s13;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28988.inp" -scrdir="/scratch/" chk=000131409-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 000131409 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 16 16 16 16 16 16 16 16 14 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 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 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 0 0 0 0 2 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 (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| 0.000119 0.000030 0.032446 0.009943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.291050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.0918438336 192 452 192 65 65 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 28 28 28 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 0 238.08749999999986 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,9,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)(14,16)(15,17)/CRV:5.3,6.3,7.3,8.3,11.1,13.1,15.1,17.1/rA:28OOO1O1OOO1O1NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s1s3s10;s2s4s11;s5s7s12;s6s8s13;s10;s11;s9;s12;s12;s13;s13;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.372791 0.000000 2.324599 5.611381 0.000000 5.641329 2.326012 6.554765 0.000000 5.506508 5.938090 4.172900 6.988551 0.000000 6.090935 5.485312 7.353229 4.290851 9.741624 0.000000 3.890085 4.893632 3.353522 6.551743 2.323220 8.966790 0.000000 5.085838 3.807018 6.837976 3.438566 8.913834 2.322527 7.752260 0.000000 2.977656 3.069773 3.308016 3.297285 4.880767 4.868996 4.329497 4.318245 0.000000 2.412083 3.225120 2.497043 4.263051 3.761699 6.176745 2.871502 5.280305 1.477348 0.000000 3.288314 2.422739 4.413937 2.496244 6.130731 3.765629 5.265446 2.870427 1.472787 2.548006 0.000000 3.733919 4.092975 2.879850 4.925261 2.399182 7.344880 2.475113 6.613246 2.481991 1.536762 3.777882 0.000000 4.209302 3.731251 5.219274 2.909185 7.339891 2.402049 6.655865 2.473954 2.469470 3.820982 1.536934 4.942903 0.000000 1.397910 4.430257 1.248542 5.522528 4.288341 6.523319 3.084472 5.750956 2.429080 1.539940 3.347261 2.520848 4.344644 0.000000 4.458918 1.400312 5.553756 1.251344 6.313962 4.318057 5.566306 3.075715 2.462596 3.254898 1.541033 4.167947 2.527856 4.441129 0.000000 4.183166 4.838653 3.212575 6.111471 1.398231 8.666495 1.249361 7.699970 3.830438 2.531131 4.986617 1.516771 6.280874 3.060918 5.272627 0.000000 5.000840 4.144239 6.428655 3.303365 8.641748 1.398711 7.728139 1.250577 3.816956 5.018319 2.531532 6.263007 1.515141 5.466081 3.072454 7.505842 0.000000 2.539775 2.519113 3.261783 4.115062 4.045291 6.372055 2.696419 5.082036 2.138397 1.106297 2.647955 2.173902 4.129445 2.158321 2.993789 2.721132 5.083437 0.000000 2.617103 2.516575 4.269930 3.287109 6.366662 4.045732 5.107840 2.717811 2.097973 2.656734 1.101891 4.114222 2.175334 3.102709 2.157711 5.088910 2.729465 2.503119 0.000000 3.918203 3.572437 3.793448 3.258489 4.832780 5.069950 4.770345 4.853359 1.023629 2.134364 2.127351 2.526179 2.736096 3.160292 2.780061 4.024487 4.187585 2.888442 2.998841 0.000000 4.570459 3.802761 3.953616 4.387608 2.662051 7.350345 3.138882 6.618990 2.702427 2.180653 3.838839 1.106538 4.987762 3.483637 3.848670 2.137328 6.276997 2.566256 4.370197 2.476770 0.000000 4.087154 4.996928 2.664808 5.492309 2.595309 7.506520 3.189706 7.096501 2.785285 2.189507 4.235786 1.105661 5.139965 2.731499 4.835094 2.136271 6.571600 3.096588 4.662293 2.591194 1.784868 0.000000 3.918784 4.560756 4.758254 3.964262 7.417585 2.666901 6.735672 3.158277 2.644297 3.910186 2.166493 5.042841 1.104625 4.064535 3.478379 6.364385 2.147126 4.411313 2.555089 2.939879 5.286426 5.056128 0.000000 5.084442 4.107202 5.753559 2.675520 7.453991 2.612628 7.096261 3.179835 2.797852 4.261153 2.192896 5.107425 1.106025 4.978764 2.744093 6.547788 2.135231 4.664955 3.098939 2.648681 4.967507 5.206919 1.780086 0.000000 0.995733 5.347869 2.412511 6.564575 6.056150 6.556338 4.433890 5.700157 3.821069 3.288017 4.145337 4.471688 4.864482 1.970845 5.399754 4.798241 5.587169 3.495173 3.450058 4.704450 5.396146 4.671605 4.392666 5.766316 0.000000 5.339381 0.996301 6.491988 2.412688 6.311061 6.046788 5.419788 4.356091 3.910379 4.050398 3.297246 4.687565 4.471201 5.340858 1.973864 5.341341 4.767348 3.322008 3.480400 4.253643 4.206488 5.623651 5.388630 4.691688 6.315659 0.000000 5.992841 6.553975 4.699601 7.797388 0.995742 10.584728 2.404383 9.637598 5.724498 4.490538 6.917677 3.269848 8.187634 4.867248 7.074418 1.967506 9.442732 4.632333 7.049282 5.762128 3.568755 3.518095 8.259116 8.362439 6.472856 6.889934 0.000000 6.720560 5.953527 8.163133 4.832087 10.571546 0.995852 9.678825 2.401129 5.711017 6.955679 4.492123 8.181227 3.271147 7.285007 4.893662 9.455022 1.967358 7.042762 4.632666 5.973374 8.175124 8.407082 3.576796 3.531518 7.157958 6.446230 11.389273 0.000000 C8H11NO8 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 0 238.08749999999986 AuxInfo=1/0/N:12,13,10,11,16,17,14,15,9,5,7,6,8,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(10,12)(11,13)(14,16)(15,17)/CRV:5.3,6.3,7.3,8.3,11.1,13.1,15.1,17.1/rA:28OOO1O1OOO1O1NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s1s3s10;s2s4s11;s5s7s12;s6s8s13;s10;s11;s9;s12;s12;s13;s13;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8162436 0.2279640 0.2024779 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= 7750 NPrTT= 40293 LenC2= 6804 LenP2D= 22427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.74D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -966.421152550273 -966.553221202171 -0.132068651897 -966.666295149587 -0.113073947417 -965.686640185086 0.979654964501 -966.822011749625 -1.135371564539 -966.889097022165 -0.067085272540 -966.904517351605 -0.015420329440 -966.904758026772 -0.000240675167 -966.904775601551 -0.000017574778 -966.904787264201 -0.000011662651 -966.904866860970 -0.000079596769 -966.904866648232 0.000000212739 -966.904867113646 -0.000000465415 -966.904867159856 -0.000000046209 -966.904867192233 -0.000000032377 -966.904867192507 -0.000000000274 -966.904867192566 -0.000000000059 -966.904867192541 0.000000000025 -966.904867193 18 9.628049845508e+02 -4.788980389558e+03 1.600178693981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255510. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.49D-15 1.15D-09 XBig12= 1.76D+02 5.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.49D-15 1.15D-09 XBig12= 1.36D+02 2.46D+00. 84 vectors produced by pass 2 Test12= 9.49D-15 1.15D-09 XBig12= 4.59D-01 6.81D-02. 84 vectors produced by pass 3 Test12= 9.49D-15 1.15D-09 XBig12= 5.80D-04 2.06D-03. 67 vectors produced by pass 4 Test12= 9.49D-15 1.15D-09 XBig12= 6.99D-08 1.91D-05. 9 vectors produced by pass 5 Test12= 9.49D-15 1.15D-09 XBig12= 6.95D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 9.49D-15 1.15D-09 XBig12= 1.49D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.302 -2.237 105.711 0.277 0.324 105.329 210.999 -17.693 171.197 1.272 1.803 236.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1444S 2017-07-16T13:31:57.000+02:00 -18.82312 -18.82216 -18.82030 -18.81929 -18.78101 -18.77818 -18.77790 -18.77528 -14.02155 -10.05398 -10.05041 -10.04454 -10.04309 -9.96955 -9.96872 -9.93950 -9.93232 -1.03078 -1.02829 -1.02606 -1.02466 -0.95125 -0.94850 -0.94682 -0.94563 -0.86573 -0.75994 -0.71724 -0.66536 -0.64322 -0.58987 -0.57861 -0.54076 -0.53682 -0.49082 -0.48627 -0.47922 -0.45651 -0.43899 -0.43157 -0.42684 -0.42483 -0.42252 -0.41998 -0.41103 -0.40909 -0.38397 -0.37374 -0.36469 -0.35823 -0.35751 -0.34929 -0.34483 -0.34110 -0.33929 -0.33064 -0.28993 -0.28881 -0.28416 -0.28278 -0.25825 -0.24826 -0.24520 -0.24421 -0.20006 -0.06861 -0.06375 -0.06109 -0.05502 0.02535 0.02724 0.02979 0.03284 0.05197 0.07891 0.08442 0.10729 0.12139 0.12348 0.12648 0.13101 0.14193 0.15218 0.15628 0.16843 0.17115 0.18672 0.19258 0.19686 0.19734 0.20765 0.21887 0.23163 0.23698 0.24615 0.28258 0.28448 0.29072 0.31882 0.32445 0.32589 0.34740 0.34989 0.35312 0.36945 0.37603 0.38318 0.39902 0.40907 0.41258 0.42780 0.43334 0.46000 0.46621 0.46825 0.47979 0.48661 0.49863 0.50499 0.51962 0.52633 0.57984 0.59008 0.59499 0.60303 0.60427 0.62625 0.64245 0.64973 0.66563 0.68349 0.70074 0.70481 0.73684 0.74156 0.75688 0.76449 0.77358 0.78582 0.79875 0.80788 0.81481 0.82801 0.84279 0.86752 0.86865 0.87676 0.88290 0.90497 0.90904 0.94545 0.95180 0.97100 0.99176 1.00270 1.00938 1.03023 1.05082 1.07321 1.10539 1.15091 1.19500 1.24516 1.29473 1.36945 1.40736 1.47741 1.55986 1.56429 1.60415 1.62453 1.68324 1.69808 1.72830 1.76242 22.32753 22.37668 22.40758 22.42320 22.54870 22.59257 22.63029 22.65469 31.51109 41.43957 41.44314 41.44412 41.45206 41.51359 41.51682 41.53884 41.55222 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 O O O O O O O O N C C C C C C C C H H H H H H H H H H H -0.418518 -0.419144 -0.231972 -0.234249 -0.409868 -0.409543 -0.228680 -0.232942 -0.392006 -0.110430 -0.129631 -0.582469 -0.541037 0.231348 0.194453 0.204283 0.198182 0.303037 0.302781 0.288267 0.265788 0.280790 0.282548 0.265323 0.380554 0.379807 0.382847 0.380481 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 O O O O O O O O N C C C C C C C C -0.037965 -0.039337 -0.231972 -0.234249 -0.027021 -0.029062 -0.228680 -0.232942 -0.103739 0.192608 0.173151 -0.035891 0.006833 0.231348 0.194453 0.204283 0.198182 0.00000 -3.48318145e-02 -1.96846959e-01 -4.17705461e-01 1.45302123e+02 -2.23697702e+00 1.05711282e+02 2.77449727e-01 3.24262157e-01 1.05329283e+02 -8.6559 -5.9453 0.0008 0.0010 0.0011 3.0213 19.0704 27.2042 33.3412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0128 27.1820 33.3313 37.0565 48.3518 64.3255 70.9258 78.1071 84.3218 128.0962 135.8614 200.1247 233.2625 240.1187 268.4603 297.4586 332.7453 346.9421 390.4704 411.2071 486.0033 488.8231 513.6463 521.5873 565.0975 572.0722 600.2997 607.1693 629.0998 633.4291 640.8564 648.6182 698.1818 719.6727 785.0247 792.7583 862.4411 883.6529 986.8298 988.6042 1023.1438 1037.0458 1042.6603 1049.7613 1074.7869 1106.9482 1143.8072 1152.1714 1190.1812 1203.5085 1239.0958 1245.3111 1253.0652 1265.0261 1288.1393 1327.9578 1344.8218 1360.6347 1372.1246 1386.6915 1423.9259 1427.5008 1457.4381 1653.0751 1664.5173 1667.6289 1669.9473 3006.8246 3014.9154 3017.9951 3068.1465 3069.0061 3082.0148 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