Gaussian 09 GINC-KIMIK2100 CBGUSER 000017471 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2s6;s3s7;s16;s17;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27462.inp" -scrdir="/scratch/" chk=000017471.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017471 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 R34 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 17 18 18 18 19 19 19 4 5 16 17 8 10 9 11 12 14 16 13 15 17 12 20 13 21 14 22 15 23 24 25 26 27 18 19 28 29 30 31 32 33 1.3609 1.3849 1.2408 1.2409 1.3949 1.3949 1.383 1.3832 1.3946 1.395 1.4545 1.3947 1.395 1.4543 1.395 1.0866 1.3949 1.0858 1.395 1.0868 1.3949 1.086 1.0855 1.0855 1.0868 1.0869 1.5189 1.519 1.0931 1.0932 1.095 1.0932 1.0931 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 4 1 1 8 1 1 9 12 12 14 13 13 15 4 4 12 5 5 13 4 4 14 5 5 15 6 6 8 7 7 9 6 6 10 7 7 11 2 2 6 3 3 7 16 16 16 28 28 29 17 17 17 31 31 32 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 8 10 10 9 11 11 14 16 16 15 17 17 12 20 20 13 21 21 14 22 22 15 23 23 8 24 24 9 25 25 10 26 26 11 27 27 6 18 18 7 19 19 28 29 30 29 30 30 31 32 33 32 33 33 117.704 119.9933 120.0055 120.0013 119.1339 119.1413 121.7248 120.0081 120.01 119.9818 119.9936 120.0123 119.9941 120.001 120.2981 119.7008 119.1411 120.8996 119.9593 119.9936 121.5994 118.3912 119.125 122.2545 118.6037 119.9992 122.4456 117.5552 120.0025 122.4415 117.556 119.9967 121.3245 118.678 120.0129 121.3126 118.6738 122.0548 117.8015 120.1437 122.0584 117.7946 120.147 110.3086 110.3091 109.1979 111.21 107.8741 107.856 110.3037 110.3067 109.2032 111.2004 107.8717 107.8706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 5 5 4 4 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 14 14 16 16 12 12 16 16 12 12 14 14 15 15 17 17 13 13 17 17 13 13 15 15 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 2 2 2 6 6 6 3 3 3 7 7 7 1 1 1 1 4 4 4 4 4 4 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 4 4 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 8 10 9 11 12 20 12 20 14 22 14 22 13 21 13 21 15 23 15 23 8 24 8 24 10 26 10 26 2 18 2 18 9 25 9 25 11 27 11 27 3 19 3 19 6 24 6 24 7 25 7 25 6 26 6 26 7 27 7 27 28 29 30 28 29 30 31 32 33 31 32 33 134.9941 -45.073 134.9969 -45.0681 179.9455 -0.0729 0.0125 179.9941 -179.941 -1.4093 -0.008 178.5236 179.9484 -0.0687 0.0152 179.9981 -179.9382 -1.4507 -0.005 178.4826 0.0059 -179.9952 -179.9767 0.0222 -0.0014 -179.6822 179.9813 0.3005 179.9539 -0.0027 -0.0288 -179.9854 0.009 179.9962 -179.9754 0.0118 0.0012 -179.674 179.9856 0.3104 179.9576 -0.006 -0.0268 -179.9904 -0.0115 179.9896 -179.9932 0.0078 -0.017 179.9952 179.9999 0.0121 0.0025 179.6916 -178.5759 1.1132 -0.0033 179.6804 -178.5465 1.1372 -118.3128 118.4366 0.0728 61.6456 -61.605 -179.9688 -118.3259 118.4405 0.0571 61.6391 -61.5944 -179.9779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8510 LenP2D= 27778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.41D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00515 0.00516 0.00857 0.01349 0.01369 0.01603 0.01910 0.01913 0.02013 0.02137 0.02152 0.02155 0.02155 0.02156 0.02157 0.02157 0.02158 0.02171 0.02190 0.02201 0.02210 0.02229 0.02265 0.02515 0.02800 0.03472 0.06868 0.07112 0.07297 0.07335 0.13725 0.15398 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16028 0.16090 0.16168 0.16351 0.21329 0.22000 0.22141 0.22960 0.23525 0.23887 0.24241 0.24874 0.24965 0.24999 0.25000 0.25001 0.25101 0.25553 0.29922 0.30470 0.30507 0.34246 0.34358 0.34452 0.34454 0.34477 0.34552 0.35171 0.35181 0.35188 0.35233 0.35278 0.35340 0.35368 0.35506 0.37630 0.37773 0.42239 0.42400 0.42449 0.43147 0.45379 0.46448 0.46483 0.46591 0.46714 0.46997 0.48280 0.49032 0.51640 0.52103 0.86701 0.87910 RFO step: Lambda=-3.10010329D-06. 1 2 3 0.00314823 0.00000571 0.00000000 0.00000180 0.00000103 0.00000103 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 R31 R32 R33 R34 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 A50 A51 A52 A53 A54 A55 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 D66 D67 D68 D69 D70 D71 D72 2.67226 2.67122 2.39418 2.39422 2.66949 2.67826 2.66957 2.67829 2.68593 2.68826 2.83685 2.68600 2.68825 2.83666 2.65971 2.06654 2.65951 2.06657 2.65506 2.06729 2.65498 2.06729 2.06848 2.06849 2.06918 2.06919 2.88272 2.88278 2.09006 2.09006 2.07893 2.09006 2.09005 2.07893 2.13100 2.01659 2.15007 2.11358 2.01612 2.15093 2.11327 2.07223 2.14246 2.06846 2.07199 2.14260 2.06857 2.08298 2.07535 2.12486 2.08321 2.07518 2.12480 2.07428 2.10414 2.10460 2.07437 2.10421 2.10444 2.10740 2.10084 2.07494 2.10746 2.10083 2.07489 2.11579 2.05765 2.10971 2.11597 2.05765 2.10954 2.10429 2.10329 2.07560 2.10438 2.10328 2.07552 1.93993 1.94025 1.90202 1.87605 1.90265 1.90225 1.93989 1.94022 1.90205 1.87604 1.90265 1.90228 2.61784 -0.60549 2.62594 -0.59625 3.07362 -0.06796 0.01191 -3.12967 -3.06866 0.05367 -0.01321 3.10912 3.07444 -0.06721 0.01155 -3.13010 -3.06940 0.05298 -0.01274 3.10964 -0.00958 3.13637 3.14123 0.00399 0.00823 -3.12514 3.14101 0.00764 -3.13570 0.00426 0.01508 -3.12813 -0.00939 3.13652 3.14131 0.00403 0.00815 -3.12533 3.14103 0.00755 -3.13594 0.00405 0.01474 -3.12846 -0.00030 3.13699 3.14128 -0.00461 -0.00028 3.13706 3.14138 -0.00447 0.00297 3.13610 -3.11935 0.01377 0.00273 3.13597 -3.11965 0.01360 -2.09562 2.09852 0.00160 1.04760 -1.04145 -3.13837 -2.09551 2.09869 0.00172 1.04769 -1.04130 -3.13827 -0.00032 -0.00007 0.00037 0.00037 0.00015 0.00012 0.00020 0.00015 0.00030 0.00011 0.00020 0.00030 0.00011 0.00022 0.00004 0.00007 0.00007 0.00007 0.00010 0.00011 0.00013 0.00010 0.00005 0.00005 0.00006 0.00006 0.00017 0.00017 0.00005 0.00004 0.00012 0.00005 0.00004 0.00012 -0.00050 0.00031 -0.00031 0.00000 0.00035 -0.00036 0.00001 -0.00009 0.00005 0.00004 -0.00006 0.00003 0.00003 -0.00004 0.00003 0.00001 -0.00006 0.00004 0.00002 0.00005 -0.00007 0.00003 0.00004 -0.00007 0.00003 0.00008 -0.00007 -0.00002 0.00008 -0.00007 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00005 -0.00001 0.00004 -0.00003 -0.00008 -0.00001 0.00003 0.00006 0.00004 -0.00003 -0.00008 -0.00001 0.00003 0.00006 0.00010 0.00010 0.00009 0.00008 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00004 -0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00006 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00006 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00004 0.00005 0.00005 -0.00006 -0.00005 -0.00005 0.00004 0.00005 0.00005 -0.00006 -0.00005 -0.00005 0.00048 0.00083 0.00026 0.00023 -0.00017 0.00041 -0.00016 0.00046 0.00008 0.00040 0.00045 0.00004 0.00037 0.00060 0.00010 0.00004 0.00014 0.00004 -0.00029 0.00012 -0.00026 0.00012 0.00011 0.00010 0.00008 0.00008 -0.00003 -0.00006 0.00009 0.00008 0.00007 0.00009 0.00008 0.00007 -0.00132 0.00052 -0.00075 0.00017 0.00049 -0.00082 0.00027 -0.00007 0.00024 -0.00017 0.00004 0.00018 -0.00022 -0.00032 0.00031 0.00001 -0.00040 0.00033 0.00007 0.00010 -0.00086 0.00078 0.00005 -0.00087 0.00084 0.00029 -0.00052 0.00024 0.00026 -0.00052 0.00026 -0.00016 -0.00032 0.00047 -0.00021 -0.00031 0.00053 -0.00028 0.00021 0.00006 -0.00031 0.00024 0.00006 -0.00012 -0.00017 -0.00003 -0.00043 0.00036 0.00041 -0.00011 -0.00017 -0.00002 -0.00043 0.00035 0.00040 -0.00070 -0.00138 0.00029 -0.00052 -0.00115 -0.00104 -0.00043 -0.00033 0.00116 0.00211 0.00046 0.00141 -0.00122 -0.00109 -0.00036 -0.00023 0.00124 0.00223 0.00039 0.00138 0.00043 0.00022 0.00035 0.00015 -0.00040 -0.00009 -0.00033 -0.00002 -0.00156 0.00108 -0.00163 0.00100 0.00040 0.00018 0.00031 0.00009 -0.00037 -0.00008 -0.00029 0.00000 -0.00154 0.00106 -0.00163 0.00098 -0.00002 0.00018 -0.00013 0.00008 -0.00004 0.00018 -0.00018 0.00004 -0.00004 -0.00036 -0.00098 -0.00130 -0.00002 -0.00032 -0.00099 -0.00129 0.00088 0.00162 0.00123 -0.00176 -0.00102 -0.00141 0.00089 0.00162 0.00124 -0.00172 -0.00098 -0.00136 -0.00093 -0.00061 0.00011 0.00013 0.00033 -0.00003 0.00035 -0.00008 0.00039 -0.00015 -0.00002 0.00041 -0.00014 -0.00009 0.00003 0.00014 0.00007 0.00012 0.00038 0.00013 0.00043 0.00011 0.00001 0.00001 0.00004 0.00005 0.00055 0.00055 -0.00001 0.00002 0.00023 -0.00001 0.00002 0.00023 -0.00016 0.00074 -0.00040 -0.00035 0.00082 -0.00057 -0.00026 -0.00022 -0.00013 0.00035 -0.00020 -0.00015 0.00035 0.00015 -0.00001 -0.00015 0.00010 0.00006 -0.00016 0.00023 0.00033 -0.00057 0.00019 0.00041 -0.00060 0.00011 0.00018 -0.00028 0.00010 0.00016 -0.00026 0.00007 0.00055 -0.00062 0.00007 0.00053 -0.00060 0.00016 -0.00004 -0.00012 0.00017 -0.00008 -0.00010 0.00013 0.00010 -0.00044 0.00040 -0.00009 -0.00010 0.00014 0.00010 -0.00047 0.00040 -0.00008 -0.00009 0.00115 0.00104 0.00019 -0.00010 -0.00015 0.00040 -0.00004 0.00051 -0.00001 -0.00014 -0.00009 -0.00021 -0.00017 0.00036 0.00012 0.00066 -0.00003 -0.00022 -0.00029 -0.00048 -0.00014 -0.00039 -0.00034 -0.00059 0.00002 0.00000 0.00021 0.00018 0.00003 0.00020 -0.00017 0.00000 -0.00023 -0.00043 -0.00036 -0.00056 0.00006 0.00009 0.00019 0.00021 0.00003 0.00018 -0.00010 0.00005 0.00015 0.00039 -0.00041 -0.00017 0.00014 0.00033 -0.00041 -0.00022 0.00009 0.00012 0.00021 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-0.00072 -0.00024 0.00043 0.00121 0.00202 0.00010 0.00090 0.00028 -0.00017 0.00001 -0.00044 -0.00038 -0.00009 -0.00012 0.00016 -0.00154 0.00127 -0.00180 0.00101 0.00017 -0.00025 -0.00005 -0.00047 -0.00031 0.00001 -0.00011 0.00021 -0.00152 0.00124 -0.00173 0.00103 0.00013 0.00057 -0.00054 -0.00010 0.00010 0.00051 -0.00059 -0.00018 0.00005 -0.00024 -0.00077 -0.00106 0.00018 -0.00015 -0.00062 -0.00094 0.00109 0.00117 0.00113 -0.00172 -0.00164 -0.00168 0.00107 0.00113 0.00111 -0.00169 -0.00162 -0.00165 2.67181 2.67144 2.39456 2.39458 2.66965 2.67864 2.66976 2.67866 2.68639 2.68851 2.83727 2.68645 2.68848 2.83717 2.65984 2.06672 2.65973 2.06672 2.65515 2.06754 2.65516 2.06751 2.06860 2.06860 2.06930 2.06931 2.88324 2.88327 2.09014 2.09015 2.07923 2.09015 2.09015 2.07923 2.12952 2.01786 2.14891 2.11341 2.01742 2.14954 2.11328 2.07194 2.14257 2.06864 2.07182 2.14263 2.06870 2.08281 2.07565 2.12472 2.08291 2.07557 2.12471 2.07461 2.10362 2.10481 2.07461 2.10375 2.10468 2.10780 2.10049 2.07489 2.10783 2.10047 2.07488 2.11570 2.05789 2.10956 2.11582 2.05787 2.10946 2.10418 2.10346 2.07554 2.10424 2.10345 2.07549 1.93994 1.94018 1.90155 1.87601 1.90292 1.90256 1.93992 1.94016 1.90157 1.87601 1.90292 1.90259 2.61829 -0.60584 2.62642 -0.59687 3.07232 -0.06860 0.01144 -3.12949 -3.06751 0.05565 -0.01283 3.11032 3.07305 -0.06793 0.01131 -3.12967 -3.06819 0.05500 -0.01264 3.11054 -0.00930 3.13620 3.14124 0.00356 0.00786 -3.12523 3.14089 0.00780 -3.13724 0.00553 0.01328 -3.12713 -0.00922 3.13627 3.14126 0.00356 0.00784 -3.12533 3.14093 0.00776 -3.13746 0.00529 0.01301 -3.12743 -0.00017 3.13757 3.14074 -0.00471 -0.00018 3.13758 3.14079 -0.00464 0.00302 3.13586 -3.12012 0.01272 0.00291 3.13583 -3.12026 0.01265 -2.09453 2.09969 0.00273 1.04588 -1.04308 -3.14004 -2.09443 2.09982 0.00283 1.04600 -1.04292 -3.13992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000500 0.000107 0.008776 0.003149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.229367e-06 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 R31 R32 R33 R34 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 17 18 18 18 19 19 19 4 5 16 17 8 10 9 11 12 14 16 13 15 17 12 20 13 21 14 22 15 23 24 25 26 27 18 19 28 29 30 31 32 33 1.4141 1.4135 1.2669 1.267 1.4126 1.4173 1.4127 1.4173 1.4213 1.4226 1.5012 1.4214 1.4226 1.5011 1.4075 1.0936 1.4074 1.0936 1.405 1.094 1.405 1.094 1.0946 1.0946 1.095 1.095 1.5255 1.5255 1.106 1.106 1.1001 1.106 1.106 1.1001 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A50 A51 A52 A53 A54 A55 4 1 1 8 1 1 9 12 12 14 13 13 15 4 4 12 5 5 13 4 4 14 5 5 15 6 6 8 7 7 9 6 6 10 7 7 11 2 2 6 3 3 7 16 16 16 28 28 29 17 17 17 31 31 32 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 8 10 10 9 11 11 14 16 16 15 17 17 12 20 20 13 21 21 14 22 22 15 23 23 8 24 24 9 25 25 10 26 26 11 27 27 6 18 18 7 19 19 28 29 30 29 30 30 31 32 33 32 33 33 122.0971 115.5423 123.1897 121.0992 115.5149 123.2394 121.0816 118.7302 122.7539 118.5138 118.7162 122.7617 118.5201 119.3459 118.9086 121.7455 119.3592 118.8989 121.7419 118.8476 120.5586 120.5845 118.8528 120.5626 120.5753 120.7452 120.3692 118.8851 120.7485 120.3688 118.8822 121.2259 117.8949 120.8774 121.236 117.8949 120.8675 120.5669 120.5099 118.9232 120.5719 120.5092 118.9188 111.1496 111.168 108.9775 107.4896 109.014 108.9907 111.1475 111.1666 108.9797 107.4889 109.014 108.9927 -DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D66 D67 D68 D69 D70 D71 5 5 4 4 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 14 14 16 16 12 12 16 16 12 12 14 14 15 15 17 17 13 13 17 17 13 13 15 15 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 2 2 2 6 6 6 3 3 3 7 7 1 1 1 1 4 4 4 4 4 4 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 4 4 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 8 10 9 11 12 20 12 20 14 22 14 22 13 21 13 21 15 23 15 23 8 24 8 24 10 26 10 26 2 18 2 18 9 25 9 25 11 27 11 27 3 19 3 19 6 24 6 24 7 25 7 25 6 26 6 26 7 27 7 27 28 29 30 28 29 30 31 32 33 31 32 149.991 -34.6922 150.4551 -34.1625 176.1056 -3.8937 0.6824 -179.3169 -175.8212 3.075 -0.7566 178.1396 176.1526 -3.8511 0.6619 -179.3417 -175.8635 3.0356 -0.7299 178.1691 -0.549 179.7009 179.9789 0.2289 0.4718 -179.0572 179.9665 0.4375 -179.6626 0.2442 0.8643 -179.2289 -0.5379 179.7094 179.9836 0.2309 0.467 -179.0683 179.968 0.4326 -179.6761 0.2319 0.8444 -179.2477 -0.0172 179.7365 179.9821 -0.2642 -0.0159 179.7404 179.9878 -0.2559 0.1702 179.6851 -178.7258 0.7891 0.1564 179.6779 -178.7425 0.779 -120.0703 120.2362 0.0917 60.0229 -59.6706 -179.8151 -120.0637 120.2459 0.0984 60.0282 -59.6621 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2s6;s3s7;s16;s17;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.351207 0.000000 6.351306 10.068746 0.000000 1.360924 5.014113 6.952460 0.000000 1.384941 6.964930 4.990738 2.350038 0.000000 4.150661 2.360252 8.737192 2.789738 4.949391 0.000000 4.150787 8.737209 2.360206 4.933422 2.765847 7.106915 0.000000 2.386604 4.773829 8.007005 1.394913 3.515556 2.415838 6.095095 0.000000 2.386599 8.006964 4.773915 3.494410 1.383023 6.095023 2.415970 4.726342 0.000000 2.386729 4.208062 6.823688 1.394888 2.858902 2.416161 4.961062 2.416054 3.814782 0.000000 2.386808 6.823541 4.208123 2.845639 1.383160 4.960902 2.416251 3.814750 2.416131 3.146424 0.000000 3.658504 3.606031 8.838118 2.416125 4.674032 1.394608 7.087662 1.394972 5.899849 2.789892 4.775865 0.000000 3.658477 8.838051 3.606148 4.654763 2.395315 7.087564 1.394748 5.899814 1.394939 4.775886 2.789941 7.006539 0.000000 3.658553 2.814488 7.782316 2.416042 4.202488 1.394982 6.139854 2.789740 5.198340 1.395006 4.261095 2.415955 6.090446 0.000000 3.658443 7.782189 2.814680 4.189629 2.395175 6.139671 1.394995 5.198194 2.789633 4.261056 1.394869 6.090348 2.415911 5.313048 0.000000 5.605140 1.240815 9.854521 4.244217 6.368821 1.454479 8.386015 3.746831 7.504900 3.746894 6.276452 2.467688 8.443900 2.467659 7.373685 0.000000 5.605095 9.854432 1.240893 6.353719 4.220154 8.385888 1.454308 7.504815 3.746787 6.276477 3.746839 8.443851 2.467687 7.373726 2.467673 9.597544 0.000000 6.502124 2.367446 10.998501 5.176592 7.394728 2.577098 9.537000 4.311029 8.604153 4.993185 7.286651 2.916672 9.606780 3.853955 8.447219 1.518915 10.777922 0.000000 6.502159 10.998461 2.367500 7.377963 5.153393 9.536944 2.577066 8.604164 4.311057 7.286728 4.993241 9.606818 2.916733 8.447317 3.854043 10.777990 1.518998 12.007886 0.000000 2.634419 5.723957 8.353115 2.157726 3.813697 3.398477 6.419427 1.086585 4.977836 3.402734 4.170644 2.151428 6.180107 3.876314 5.550497 4.617221 7.833622 4.920094 8.909181 0.000000 2.629641 8.349237 5.725546 3.787437 2.152726 6.415031 3.399674 4.973001 1.085850 4.166797 3.400391 6.175415 2.153544 5.546828 3.875483 7.829485 4.619195 8.904643 4.923429 5.162149 0.000000 2.657125 4.851124 6.234462 2.171562 2.693672 3.389879 4.374945 3.411376 3.329288 1.086849 3.052209 3.876246 4.128384 2.137550 3.908386 4.603827 5.614979 5.948714 6.511979 4.315873 3.696433 0.000000 2.653330 6.233372 4.853570 2.683374 2.167002 4.372856 3.390649 3.325893 3.409332 3.049742 1.086020 4.125803 3.875534 3.906647 2.139058 5.613562 4.605257 6.510465 5.949733 3.695922 4.310263 3.275573 0.000000 4.511737 3.963458 9.713130 3.382658 5.579649 2.178874 8.008885 2.127239 6.826536 3.874650 5.642462 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-1612.3853 -235.0807 -0.5561 -78.4619 0.1712 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2s6;s3s7;s16;s17;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.463038 0.000000 6.462925 10.759515 0.000000 1.414098 5.065883 7.215614 0.000000 1.413548 7.216098 5.066145 2.474276 0.000000 4.236476 2.406901 9.355254 2.826394 5.187725 0.000000 4.236216 9.356837 2.406891 5.187938 2.826687 7.648931 0.000000 2.391203 4.865729 8.432647 1.412634 3.660404 2.458959 6.417452 0.000000 2.390411 8.436302 4.865704 3.661938 1.412674 6.419840 2.458943 4.781555 0.000000 2.490490 4.234062 7.112494 1.417272 3.025684 2.463739 5.318021 2.464232 4.206828 0.000000 2.490605 7.109772 4.234162 3.023980 1.417288 5.314759 2.463822 4.203116 2.464066 3.182287 0.000000 3.689462 3.704186 9.416738 2.434183 4.867709 1.421332 7.539273 1.407457 6.053969 2.834522 5.207157 0.000000 3.688756 9.420481 3.704268 4.868826 2.434294 7.541231 1.421371 6.052999 1.407354 5.211203 2.834427 7.286045 0.000000 3.748668 2.829116 8.259964 2.429850 4.408325 1.422564 6.630845 2.824938 5.609775 1.404997 4.424740 2.446979 6.603997 0.000000 3.748537 8.258270 2.829255 4.407150 2.429895 6.628228 1.422560 5.605978 2.824690 4.426046 1.404957 6.599975 2.446831 5.634633 0.000000 5.737313 1.266947 10.599247 4.326862 6.658797 1.501195 9.025550 3.851234 7.895812 3.817868 6.685655 2.565652 8.985667 2.513199 7.946904 0.000000 5.736963 10.600962 1.266968 6.658864 4.327054 9.025374 1.501097 7.892995 3.851159 6.689043 3.817864 8.983225 2.565693 7.949692 2.513192 10.355385 0.000000 6.624441 2.427884 11.830575 5.265167 7.692565 2.606864 10.194229 4.418604 8.922282 5.070140 7.799977 3.011211 10.089611 3.898470 9.115536 1.525472 11.563619 0.000000 6.623873 11.834449 2.427921 7.693299 5.265317 10.195656 2.606745 8.920317 4.418503 7.804233 5.070109 10.088478 3.011213 9.119753 3.898436 11.565567 1.525501 12.765130 0.000000 2.571919 5.847219 8.719811 2.164482 3.887003 3.459792 6.632630 1.093565 4.847001 3.443721 4.580213 2.190081 6.149891 3.918120 5.939233 4.751842 8.108924 5.073526 9.049291 0.000000 2.570904 8.725206 5.847195 3.889430 2.164425 6.636747 3.459769 4.848655 1.093581 4.584308 3.443566 6.152824 2.189964 5.944069 3.917890 8.113679 4.751767 9.053542 5.073401 4.784647 0.000000 2.758723 4.887320 6.349825 2.186769 2.799669 3.455799 4.647923 3.454726 3.825625 1.093961 2.816468 3.928270 4.628902 2.175973 3.837254 4.688728 5.936281 6.037370 7.032849 4.342588 4.326413 0.000000 2.759416 6.343249 4.887240 2.796418 2.186827 4.641419 3.455791 3.820662 3.454658 2.813436 1.093962 4.622605 3.928182 3.832311 2.175840 5.929424 4.688595 7.025595 6.037252 4.322198 4.342562 2.667926 0.000000 4.550180 4.061897 10.372875 3.421132 5.790838 2.188931 8.489644 2.160427 6.940090 3.929047 6.157784 1.094590 8.202758 3.445560 7.553134 2.805019 9.938735 2.648704 11.032887 2.511746 6.967177 5.022752 5.552423 0.000000 4.549305 10.378265 4.062053 5.792436 3.421195 8.492804 2.188969 6.939750 2.160310 6.162470 3.928961 8.203718 1.094600 7.558251 3.445463 9.942638 2.805149 11.035456 2.648788 6.964600 2.511548 5.559027 5.022673 9.098806 0.000000 4.660152 2.464028 8.481488 3.432766 5.127837 2.163360 7.053400 3.919548 6.275697 2.179908 4.987401 3.428716 7.140367 1.094961 6.043062 2.674664 8.267057 4.192498 9.456545 5.012864 6.668279 2.523585 4.385400 4.338400 8.081779 0.000000 4.660094 8.477609 2.464250 5.125894 3.432740 7.048975 2.163361 6.270856 3.919310 4.987661 2.179771 7.134732 3.428631 6.041538 1.094967 8.262113 2.674735 9.450001 4.192589 6.662650 5.012643 4.389605 2.523234 8.074868 4.338398 6.330707 0.000000 6.579427 3.158644 12.207055 5.297314 7.770793 2.908870 10.409474 4.324860 8.904498 5.276357 8.073030 2.985697 10.153724 4.240220 9.434349 2.183532 11.831019 1.106011 12.947439 4.850294 8.901457 6.278193 7.406164 2.442030 11.039898 4.661293 9.880822 0.000000 6.598627 3.159744 11.712985 5.293456 7.653316 2.906678 10.129002 4.318106 8.932462 5.280292 7.685294 2.978163 10.080599 4.245914 8.998390 2.183765 11.487542 1.106012 12.728167 4.841828 9.111780 6.291207 6.849869 2.426752 11.055383 4.675146 9.288184 1.783755 0.000000 7.654551 2.526959 12.652318 6.273471 8.676181 3.514377 11.104347 5.498133 9.914536 5.939232 8.716292 4.091848 11.050739 4.663691 9.993748 2.151471 12.440238 1.100122 13.667655 6.173198 10.066956 6.838078 7.906984 3.740327 12.004128 4.740228 10.266970 1.796207 1.795947 0.000000 6.578893 12.209589 3.158625 7.771033 5.297424 10.409786 2.908759 8.901654 4.324726 8.076687 5.276379 10.151482 2.985652 9.437653 4.240227 11.831647 2.183535 12.945959 1.106014 8.896260 4.850131 7.412914 6.278216 11.036050 2.442001 9.886344 4.661471 13.066900 12.858850 13.896565 0.000000 6.597737 11.719904 3.159813 7.655062 5.293492 10.132940 2.906478 8.932277 4.317935 7.690634 5.280065 10.081905 2.978094 9.004524 4.245691 11.492517 2.183771 12.731572 1.106008 9.109209 4.841628 6.857474 6.290857 11.055610 2.426816 9.296702 4.675014 12.863762 12.787328 13.620350 1.783747 0.000000 7.654061 12.655932 2.527029 8.676763 6.273656 11.105429 3.514289 9.912238 5.498044 8.720480 5.939257 11.049152 4.091863 9.997823 4.663734 12.441786 2.151526 13.667065 1.100123 10.062338 6.173076 7.914346 6.838001 12.000957 3.740403 10.273520 4.740418 13.897533 13.616136 14.544876 1.796210 1.795967 0.000000 1.1990368 0.1265427 0.1187856 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8366 LenP2D= 27063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.97D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.302695313129 -842.272759129531 0.029936183598 -842.527868275754 -0.255109146223 -842.620594639554 -0.092726363800 -842.662415147104 -0.041820507549 -842.663553558105 -0.001138411001 -842.663680390882 -0.000126832777 -842.663718098104 -0.000037707222 -842.663720556187 -0.000002458084 -842.663960787656 -0.000240231469 -842.663960924761 -0.000000137105 -842.663961055074 -0.000000130313 -842.663961289597 -0.000000234522 -842.663961309070 -0.000000019474 -842.663961310268 -0.000000001198 -842.663961310337 -0.000000000069 -842.663961310374 -0.000000000036 -842.663961310 17 8.398751771729e+02 -4.513139114463e+03 1.556348717207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 2818572288 MDV= 2533483793 LenX= 2533483793 LenY= 2533435828 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.23530307e-02 1.63893624e+00 3.03122875e-03 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011876190 0.036493229 0.000783023 0.000654729 -0.032455632 -0.027819979 -0.000853510 -0.032060141 0.027597093 -0.017857612 -0.011727124 0.001750006 -0.006970594 0.003146729 -0.002921559 -0.007466786 -0.000298697 0.004648910 0.006658957 0.000198314 -0.004708908 -0.002859890 0.012705610 0.009329905 0.010553843 0.012619920 -0.012855175 -0.002370945 -0.013930415 -0.013219151 0.005668318 -0.020187849 0.017256724 0.005299313 0.013654866 0.006624089 -0.003490440 0.013734052 -0.007622352 0.014755687 -0.002038603 -0.009928702 -0.013951611 -0.003731135 0.011010137 -0.022506113 0.004386396 0.014734576 0.023221367 0.003844632 -0.014633442 -0.001071528 -0.001773893 -0.001100129 0.000939493 -0.001699245 0.001221034 0.003531193 0.004512203 0.002530346 -0.003755075 0.004481513 -0.002458369 0.006370545 0.000644162 -0.001219932 -0.006579471 0.000807088 0.001091731 -0.005602264 -0.000995769 0.002093529 0.005699045 -0.001130566 -0.002029699 -0.005484895 -0.004476160 -0.001493914 0.005605742 -0.004443338 0.001393394 -0.002002355 0.008754368 0.003494668 0.000467254 0.004560497 0.008528199 -0.001404943 -0.003416674 -0.002217407 0.001997252 0.008716512 -0.003495874 -0.000466396 0.004534544 -0.008577263 0.001395500 -0.003429394 0.002214487 0.036493229 0.010547242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.685328167622 -842.685400055878 -0.000071888256 -842.685399267655 0.000000788223 -842.685400841245 -0.000001573590 -842.685400912137 -0.000000070891 -842.685400927518 -0.000000015381 -842.685400928014 -0.000000000496 -842.685400928094 -0.000000000080 -842.685400928127 -0.000000000033 -842.685400928121 0.000000000006 -842.685400928 10 8.385527999739e+02 -4.444055251712e+03 1.522668685380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 2818572288 MDV= 2533483793 LenX= 2533483793 LenY= 2533435828 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 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0.75354 0.57222 0.92681 0.88182 0.79739 0.10371 0.08618 0.20674 1.17441 0.81398 0.75553 0.57036 0.90245 0.90670 0.79094 0.04761 0.18795 0.18781 1.17441 0.81398 0.75553 0.57040 0.90266 0.90709 0.79032 0.04744 0.18785 0.18818 1.17466 0.81386 0.79377 0.34097 0.91564 0.81357 0.72083 0.07150 0.08505 0.14540 1.17466 0.81386 0.79375 0.34098 0.91599 0.81383 0.72024 0.07139 0.08493 0.14571 1.17419 0.81427 0.72594 0.71894 0.89873 0.92807 0.91185 0.20243 0.22275 0.19308 1.17419 0.81427 0.72594 0.71893 0.89858 0.92805 0.91199 0.20227 0.22277 0.19326 0.51084 0.22741 0.51084 0.22747 0.51179 0.21464 0.51180 0.21472 0.51649 0.23620 0.51650 0.23622 0.50825 0.20969 0.50826 0.20974 0.50474 0.25714 0.50477 0.25798 0.50571 0.23152 0.50475 0.25717 0.50478 0.25799 0.50572 0.23154 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 30 31 32 33 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.294087 -0.227150 -0.227241 0.345410 0.345270 0.304794 0.304818 -0.397588 -0.397582 -0.360899 -0.360787 -0.316814 -0.316816 -0.337743 -0.337865 0.124768 0.124667 -0.790247 -0.790265 0.261756 0.261691 0.273575 0.273479 0.247314 0.247279 0.282062 0.281999 0.238115 0.237255 0.262772 0.238087 0.237233 0.262740 0.00000 -3.52662424e-03 1.88962361e+00 1.53345240e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0090 4.8029 0.0039 4.8030 -113.1162 -119.5890 -109.8482 0.0193 -19.3362 0.0276 1.0683 -5.4045 4.3363 0.0193 -19.3362 0.0276 0.5124 58.8788 0.1796 0.0430 183.0270 0.2794 -0.0278 9.6623 0.0569 10.2615 -10005.2957 -998.8007 -349.1578 -0.2842 -435.3689 0.4327 0.4080 134.5027 0.4016 -2244.9617 -1776.0049 -205.6446 0.2582 -25.1630 0.1836 0 -842.6854009 3.576E-9 1.277E-4 0.7942241,-4.0181361,3.223912,0.0143375,-14.3759582,0.0205322 C01 [X(C16H14O3)] -0.0035266 1.8896236 0.0015335 @ -0.000233522 -0.000191929 0.000053336 -0.000038006 -0.000264755 -0.000281172 0.000036648 -0.000264107 0.000277863 0.000399118 0.000278565 0.000176918 -0.000186820 0.000153470 -0.000248018 -0.000110142 -0.000082892 -0.000169255 0.000058709 -0.000071181 0.000172251 -0.000148460 -0.000024802 0.000072966 0.000155141 0.000022283 -0.000102122 0.000017413 -0.000038777 -0.000077380 -0.000071026 -0.000032891 0.000108318 0.000192751 0.000187140 0.000062991 -0.000146158 0.000176816 -0.000062233 0.000000918 -0.000014175 0.000007501 0.000040216 -0.000042416 -0.000000805 0.000006041 -0.000054919 0.000388232 0.000014577 -0.000053786 -0.000390617 -0.000097111 0.000205345 0.000007288 0.000094503 0.000203139 -0.000002036 0.000004581 0.000065906 0.000035489 0.000000311 0.000062951 -0.000030043 0.000128371 -0.000051938 0.000024323 -0.000123241 -0.000047776 -0.000020819 -0.000056554 0.000015600 -0.000000807 0.000056548 0.000010976 0.000002710 0.000015081 -0.000043211 -0.000046049 -0.000009907 -0.000043156 0.000043127 0.000001546 0.000058230 0.000013129 0.000040382 0.000018955 0.000029376 -0.000067800 -0.000105425 -0.000049225 -0.000000667 0.000057019 -0.000013537 -0.000039525 0.000018259 -0.000031129 0.000066085 -0.000106515 0.000049430 240.16939999999988 AuxInfo=1/0/N:18,19,12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2s6;s3s7;s16;s17;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000017471 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2s6;s3s7;s16;s17;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28328.inp" -scrdir="/scratch/" chk=000017471-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017471 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000396 0.000129 0.017885 0.007276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.345431e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.1483865440 218 512 218 67 67 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 33 33 33 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2s6;s3s7;s16;s17;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.463039 0.000000 6.462924 10.759515 0.000000 1.414099 5.065883 7.215614 0.000000 1.413548 7.216098 5.066145 2.474276 0.000000 4.236476 2.406901 9.355254 2.826394 5.187726 0.000000 4.236217 9.356838 2.406891 5.187939 2.826687 7.648932 0.000000 2.391203 4.865729 8.432647 1.412634 3.660404 2.458959 6.417452 0.000000 2.390411 8.436302 4.865704 3.661938 1.412674 6.419841 2.458943 4.781556 0.000000 2.490490 4.234063 7.112493 1.417271 3.025684 2.463739 5.318022 2.464232 4.206828 0.000000 2.490605 7.109773 4.234161 3.023981 1.417288 5.314759 2.463822 4.203117 2.464066 3.182288 0.000000 3.689462 3.704186 9.416738 2.434183 4.867708 1.421332 7.539274 1.407457 6.053970 2.834521 5.207158 0.000000 3.688756 9.420481 3.704268 4.868826 2.434294 7.541231 1.421370 6.052999 1.407353 5.211203 2.834426 7.286045 0.000000 3.748668 2.829117 8.259963 2.429849 4.408324 1.422564 6.630846 2.824937 5.609775 1.404997 4.424741 2.446978 6.603997 0.000000 3.748536 8.258270 2.829255 4.407150 2.429895 6.628228 1.422560 5.605978 2.824689 4.426045 1.404956 6.599975 2.446830 5.634633 0.000000 5.737314 1.266947 10.599247 4.326861 6.658796 1.501195 9.025551 3.851234 7.895812 3.817868 6.685656 2.565652 8.985667 2.513199 7.946903 0.000000 5.736963 10.600962 1.266967 6.658865 4.327055 9.025374 1.501096 7.892995 3.851159 6.689043 3.817864 8.983225 2.565693 7.949692 2.513192 10.355385 0.000000 6.624441 2.427884 11.830574 5.265167 7.692565 2.606863 10.194229 4.418604 8.922282 5.070140 7.799977 3.011211 10.089611 3.898469 9.115535 1.525471 11.563619 0.000000 6.623873 11.834449 2.427921 7.693299 5.265318 10.195656 2.606745 8.920317 4.418503 7.804233 5.070109 10.088478 3.011213 9.119754 3.898436 11.565568 1.525502 12.765130 0.000000 2.571919 5.847219 8.719810 2.164482 3.887003 3.459792 6.632631 1.093565 4.847001 3.443720 4.580213 2.190081 6.149890 3.918120 5.939233 4.751841 8.108924 5.073526 9.049291 0.000000 2.570904 8.725207 5.847195 3.889430 2.164425 6.636748 3.459769 4.848655 1.093581 4.584309 3.443566 6.152824 2.189964 5.944069 3.917889 8.113679 4.751767 9.053542 5.073401 4.784647 0.000000 2.758723 4.887320 6.349825 2.186769 2.799669 3.455800 4.647923 3.454726 3.825624 1.093961 2.816469 3.928269 4.628901 2.175973 3.837254 4.688728 5.936281 6.037370 7.032849 4.342588 4.326413 0.000000 2.759417 6.343249 4.887240 2.796419 2.186827 4.641420 3.455791 3.820663 3.454659 2.813436 1.093963 4.622606 3.928181 3.832312 2.175839 5.929425 4.688594 7.025595 6.037252 4.322199 4.342562 2.667927 0.000000 4.550180 4.061897 10.372875 3.421132 5.790837 2.188931 8.489644 2.160426 6.940090 3.929048 6.157784 1.094591 8.202757 3.445560 7.553133 2.805019 9.938735 2.648705 11.032887 2.511745 6.967177 5.022752 5.552424 0.000000 4.549305 10.378266 4.062052 5.792436 3.421195 8.492804 2.188969 6.939750 2.160310 6.162470 3.928960 8.203717 1.094600 7.558250 3.445463 9.942638 2.805149 11.035455 2.648787 6.964599 2.511548 5.559027 5.022673 9.098806 0.000000 4.660152 2.464029 8.481487 3.432766 5.127837 2.163361 7.053400 3.919548 6.275697 2.179908 4.987401 3.428716 7.140367 1.094961 6.043061 2.674664 8.267056 4.192498 9.456545 5.012864 6.668279 2.523585 4.385400 4.338400 8.081778 0.000000 4.660094 8.477609 2.464249 5.125894 3.432740 7.048976 2.163361 6.270857 3.919310 4.987661 2.179772 7.134733 3.428630 6.041539 1.094968 8.262114 2.674735 9.450001 4.192589 6.662650 5.012643 4.389605 2.523234 8.074868 4.338398 6.330707 0.000000 6.579427 3.158644 12.207055 5.297314 7.770793 2.908870 10.409475 4.324860 8.904498 5.276357 8.073030 2.985697 10.153724 4.240219 9.434349 2.183532 11.831019 1.106011 12.947439 4.850294 8.901458 6.278194 7.406165 2.442030 11.039898 4.661294 9.880823 0.000000 6.598627 3.159744 11.712984 5.293456 7.653316 2.906678 10.129003 4.318106 8.932462 5.280292 7.685295 2.978163 10.080599 4.245914 8.998390 2.183765 11.487542 1.106012 12.728167 4.841828 9.111780 6.291208 6.849869 2.426752 11.055382 4.675147 9.288185 1.783755 0.000000 7.654552 2.526959 12.652318 6.273471 8.676181 3.514376 11.104348 5.498133 9.914536 5.939232 8.716292 4.091848 11.050739 4.663691 9.993747 2.151470 12.440237 1.100122 13.667655 6.173198 10.066956 6.838078 7.906984 3.740327 12.004128 4.740228 10.266970 1.796207 1.795947 0.000000 6.578893 12.209590 3.158624 7.771033 5.297425 10.409786 2.908759 8.901654 4.324726 8.076687 5.276378 10.151482 2.985652 9.437653 4.240227 11.831647 2.183535 12.945958 1.106014 8.896260 4.850131 7.412914 6.278215 11.036049 2.442001 9.886343 4.661470 13.066900 12.858849 13.896565 0.000000 6.597737 11.719904 3.159813 7.655062 5.293492 10.132941 2.906477 8.932277 4.317934 7.690633 5.280064 10.081905 2.978094 9.004523 4.245691 11.492517 2.183770 12.731571 1.106008 9.109209 4.841628 6.857474 6.290856 11.055609 2.426816 9.296701 4.675013 12.863762 12.787327 13.620349 1.783747 0.000000 7.654061 12.655932 2.527029 8.676764 6.273657 11.105430 3.514289 9.912239 5.498044 8.720480 5.939257 11.049153 4.091863 9.997823 4.663735 12.441786 2.151526 13.667065 1.100123 10.062338 6.173076 7.914347 6.838001 12.000957 3.740403 10.273520 4.740418 13.897534 13.616136 14.544876 1.796210 1.795967 0.000000 C16H14O3 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s1;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2s6;s3s7;s16;s17;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1990369 0.1265427 0.1187856 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= 10153 NPrTT= 52444 LenC2= 8366 LenP2D= 27063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.97D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.333392612021 -842.254326936187 0.079065675834 -842.553558786739 -0.299231850553 -842.627086671160 -0.073527884420 -842.683250481648 -0.056163810488 -842.685089314287 -0.001838832639 -842.685375302153 -0.000285987866 -842.685438743829 -0.000063441677 -842.685448862256 -0.000010118427 -842.685391969623 0.000056892633 -842.685392149996 -0.000000180373 -842.685392154411 -0.000000004415 -842.685392313276 -0.000000158865 -842.685392327945 -0.000000014670 -842.685392329280 -0.000000001335 -842.685392329309 -0.000000000028 -842.685392329331 -0.000000000023 -842.685392329 17 8.385528697611e+02 -4.444055432064e+03 1.522668783430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340476. IVT= 164600 IEndB= 164600 NGot= 2818572288 MDV= 2533483433 LenX= 2533483433 LenY= 2533435468 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185847. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 7.72D+02 2.14D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.63D+02 2.83D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 7.50D-01 9.04D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 3.38D-04 1.40D-03. 77 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 5.20D-08 1.68D-05. 11 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 5.32D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.86D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.035 -0.052 165.039 -12.348 -0.063 107.863 534.641 -0.093 390.283 -16.951 -0.192 199.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1552.800S 2017-04-22T18:15:38.000+02:00 -18.82869 -18.75583 -18.75570 -9.99514 -9.99509 -9.99490 -9.99478 -9.93484 -9.93472 -9.93072 -9.93062 -9.93059 -9.93047 -9.92950 -9.92935 -9.92829 -9.92818 -9.90417 -9.90408 -1.00998 -0.95048 -0.95034 -0.80983 -0.79681 -0.72961 -0.71085 -0.70400 -0.69891 -0.67543 -0.66576 -0.61188 -0.58097 -0.56938 -0.56293 -0.51580 -0.51392 -0.51122 -0.45794 -0.44636 -0.43502 -0.42729 -0.42191 -0.41851 -0.40312 -0.40301 -0.40026 -0.39896 -0.38910 -0.38308 -0.37259 -0.36867 -0.36258 -0.35994 -0.34050 -0.33954 -0.33733 -0.33324 -0.32192 -0.32065 -0.30668 -0.29889 -0.25577 -0.25066 -0.24539 -0.21659 -0.20576 -0.20553 -0.10472 -0.09491 -0.06578 -0.05678 -0.02078 -0.00753 0.04446 0.07090 0.08529 0.08758 0.09088 0.09457 0.09779 0.12473 0.12786 0.12834 0.13168 0.13361 0.13739 0.14076 0.14650 0.15327 0.15980 0.16741 0.16751 0.18320 0.18436 0.18924 0.19306 0.20777 0.22786 0.22915 0.24323 0.24382 0.25244 0.25562 0.26053 0.26137 0.27269 0.27327 0.28342 0.29696 0.30155 0.30306 0.30983 0.31780 0.32022 0.32359 0.32980 0.33258 0.33454 0.34589 0.35852 0.36000 0.36288 0.36395 0.37657 0.37914 0.38169 0.39341 0.39703 0.39991 0.40691 0.40970 0.42146 0.42458 0.43119 0.44094 0.45526 0.45559 0.45949 0.47180 0.48761 0.48853 0.50926 0.51678 0.52659 0.57306 0.57818 0.59474 0.60006 0.61504 0.61953 0.62507 0.63684 0.64319 0.65716 0.66881 0.68985 0.72886 0.74239 0.74437 0.75313 0.78078 0.81285 0.81622 0.84508 0.85326 0.87673 0.87754 0.89559 0.90260 0.90394 0.92310 0.94706 0.94742 0.96823 0.98927 1.00972 1.02599 1.04291 1.04425 1.05076 1.05152 1.08069 1.09420 1.10348 1.10405 1.13096 1.15756 1.18427 1.21556 1.22472 1.30159 1.30821 1.34881 1.39807 1.45132 1.45528 1.65148 1.65536 1.78223 22.26071 22.28320 22.47083 22.47506 22.54377 22.54811 22.55444 22.55730 22.60415 22.60556 22.64684 22.64774 22.68254 22.71631 22.75524 22.75720 41.53636 41.53664 41.54985 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 30 31 32 33 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.294089 -0.227155 -0.227244 0.345399 0.345255 0.304753 0.304778 -0.397614 -0.397608 -0.360856 -0.360744 -0.316768 -0.316770 -0.337745 -0.337865 0.124775 0.124675 -0.790251 -0.790269 0.261750 0.261684 0.273579 0.273483 0.247315 0.247279 0.282054 0.281991 0.238113 0.237259 0.262773 0.238085 0.237237 0.262741 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 19 O O O C C C C C C C C C C C C C C C C -0.294089 -0.227155 -0.227244 0.345399 0.345255 0.304753 0.304778 -0.135864 -0.135923 -0.087277 -0.087261 -0.069453 -0.069491 -0.055691 -0.055874 0.124775 0.124675 -0.052106 -0.052207 0.00000 3.62388458e-03 1.88962942e+00 -3.43782632e-03 3.36034900e+02 -5.21752383e-02 1.65038609e+02 -1.23475114e+01 -6.27154518e-02 1.07862945e+02 -10.9755 -4.5900 -3.5411 -0.0008 -0.0006 -0.0004 20.4636 32.2527 41.8663 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2009 32.2517 41.8597 68.0963 74.5850 102.4143 114.4551 148.4378 148.9416 177.6403 178.3784 244.1393 270.4291 283.4061 328.8761 375.5329 394.3584 409.5423 414.6260 455.2210 472.1531 482.3302 500.8081 564.3913 567.0819 588.7320 594.7698 621.5908 624.4315 664.4431 701.3834 727.6910 737.7558 778.8052 831.0158 836.5505 841.4278 860.2692 863.4785 946.6128 948.2871 962.2706 962.8244 989.9886 996.4650 1001.7578 1002.6701 1027.0148 1027.2265 1071.0363 1071.9327 1113.7011 1116.2476 1152.9602 1169.9133 1190.6028 1226.8520 1272.7110 1277.1174 1294.8654 1301.1667 1363.3984 1369.5786 1373.6274 1383.6462 1418.0502 1420.6363 1448.5267 1448.8933 1463.8321 1463.8406 1487.0352 1490.1602 1563.4545 1575.9112 1589.2810 1597.3455 1613.2244 1624.6401 2986.0774 2986.0902 3070.0582 3070.0881 3126.8453 3126.8925 3150.0540 3150.7677 3150.9429 3151.5228 3168.0364 3170.1714 3175.5635 3175.9751 4.0980 4.3973 7.2967 4.1360 3.5969 6.7094 6.3944 1.0371 1.0347 4.2181 5.3498 7.2890 5.0846 5.3998 4.9969 6.9631 3.5965 2.9060 2.9749 3.9572 3.3386 3.2171 5.6613 4.9583 4.3310 2.4118 2.5752 5.7761 6.8990 5.0332 5.1109 3.6488 3.8457 5.5646 1.2862 1.3551 1.6339 4.5513 1.4556 2.1849 2.1615 1.3468 1.3495 1.3562 1.3490 2.8757 2.9436 1.8240 1.8151 2.5437 2.4028 1.3066 1.2954 1.9476 1.2352 1.5181 3.6418 3.6589 3.5708 1.2962 1.3267 2.5847 1.3267 1.6751 4.7701 4.2910 4.2029 1.1023 1.0944 1.0500 1.0499 2.5185 2.6136 7.0543 7.1284 6.7626 7.3393 7.2646 6.9738 1.0377 1.0377 1.0969 1.0969 1.0989 1.0989 1.0882 1.0883 1.0883 1.0882 1.0967 1.0961 1.0967 1.0969 0.0010 0.0027 0.0075 0.0113 0.0118 0.0415 0.0494 0.0135 0.0135 0.0784 0.1003 0.2560 0.2191 0.2555 0.3184 0.5786 0.3295 0.2872 0.3013 0.4832 0.4385 0.4410 0.8366 0.9306 0.8206 0.4925 0.5367 1.3149 1.5849 1.3092 1.4814 1.1384 1.2332 1.9886 0.5233 0.5588 0.6816 1.9845 0.6394 1.1535 1.1452 0.7348 0.7371 0.7831 0.7892 1.7003 1.7436 1.1335 1.1285 1.7192 1.6267 0.9548 0.9510 1.5254 0.9961 1.2679 3.2296 3.4918 3.4314 1.2805 1.3234 2.8307 1.4662 1.8622 5.3806 5.0839 4.9977 1.3628 1.3537 1.3256 1.3255 3.2812 3.4194 10.1595 10.4305 10.0639 11.0332 11.1391 10.8451 5.4516 5.4516 6.0912 6.0913 6.3305 6.3306 6.3620 6.3655 6.3664 6.3680 6.4854 6.4905 6.5162 6.5188 0.9398 0.7463 1.7611 7.2839 0.3284 1.0755 0.1961 0.6012 0.4380 0.4134 18.5800 0.1619 7.5272 0.1781 4.3893 0.6479 2.5002 2.0148 0.2205 0.3007 4.4871 26.2477 4.2996 60.2741 2.4187 23.2185 5.0595 0.0174 0.5290 0.0097 3.4164 7.9418 0.0462 0.1937 21.6852 10.1177 83.9696 64.0540 24.5399 115.3892 0.3412 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