Gaussian 09 GINC-KIMIK2023 CBGUSER 000043414 EM64L-G09RevD.01 11-May-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 240.12479999999988 0 1 AuxInfo=1/0/N:15,12,18,17,13,10,14,7,11,8,9,16,6,4,2,5,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.3,13.1,15.1,16.1/rA:30OO1OOO1O1CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s9;s2s7s10;s7;s8;s4s13;s12s14;s3s5s9;s3;s6s17;s7;s8;s9;s10;s10;s12;s13;s15;s4;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-983.inp" -scrdir="/scratch/" chk=000043414.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 000043414 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 (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 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 15 17 17 17 18 8 9 11 16 17 14 27 16 18 8 11 12 19 13 20 10 16 21 11 22 23 15 24 14 25 15 26 18 28 29 30 1.4314 1.4218 1.2314 1.3634 1.4312 1.3777 0.9728 1.2235 1.2265 1.5518 1.5301 1.5086 1.0975 1.5109 1.0985 1.5123 1.4925 1.0963 1.5064 1.0951 1.0962 1.342 1.0864 1.3412 1.0863 1.4458 1.0847 1.5059 1.0948 1.0949 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 14 8 8 8 11 11 12 1 1 1 7 7 13 1 1 1 10 10 16 9 9 9 11 11 22 2 2 7 7 7 15 8 8 14 4 4 13 12 12 14 3 3 5 3 3 3 18 18 28 6 6 17 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 9 17 27 11 12 19 12 19 19 7 13 20 13 20 20 10 16 21 16 21 21 11 22 23 22 23 23 7 10 10 15 24 24 14 25 25 13 15 15 14 26 26 5 9 9 18 28 29 28 29 29 17 30 30 114.0189 115.4386 108.4136 112.3524 112.2529 108.282 108.1198 106.0644 109.5671 113.3716 110.9338 104.7287 114.2716 107.3824 105.2823 110.0952 104.0103 109.8863 110.6667 113.0142 108.7803 108.347 111.3846 111.8001 109.1515 107.6099 108.4488 123.08 120.4691 116.1585 122.3171 118.2392 119.4302 121.2667 118.1201 120.5867 121.416 117.3702 121.1551 121.0444 120.4895 118.4661 126.417 109.5293 124.0537 110.8803 109.8452 109.8545 107.9372 107.9384 110.3493 124.234 120.6181 115.1479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 9 9 9 8 8 8 17 17 16 16 16 27 27 11 11 11 12 12 12 19 19 19 8 8 12 12 19 19 8 8 11 11 19 19 1 1 7 7 20 20 1 1 1 16 16 16 21 21 21 1 1 10 10 21 21 9 9 22 22 23 23 7 7 24 24 8 8 25 25 4 4 13 13 3 3 28 28 29 29 1 1 1 1 1 1 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 8 8 8 9 9 9 16 16 17 17 17 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 11 11 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 7 13 20 10 16 21 5 9 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7738 LenP2D= 25651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.04D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00166 0.00256 0.00383 0.00944 0.01223 0.01296 0.01412 0.01622 0.01976 0.02067 0.02158 0.02350 0.02443 0.02474 0.03555 0.03797 0.04178 0.04638 0.04783 0.05227 0.05430 0.05597 0.05784 0.06213 0.06360 0.06841 0.07478 0.07819 0.08252 0.08519 0.09804 0.10132 0.12059 0.14009 0.14389 0.14946 0.15540 0.15858 0.15872 0.16223 0.16296 0.19407 0.19732 0.20802 0.21335 0.22117 0.22532 0.23617 0.24287 0.24936 0.25300 0.26340 0.27083 0.28439 0.28959 0.29903 0.30374 0.30941 0.31725 0.33118 0.33305 0.33846 0.33930 0.34034 0.34136 0.34181 0.34350 0.34501 0.35222 0.35278 0.35465 0.36887 0.37288 0.38797 0.42462 0.46534 0.49516 0.52587 0.53864 0.56623 0.89406 0.90712 0.91928 RFO step: Lambda=-5.88885816D-09. 1 2 3 0.00129676 0.00000101 0.00000000 0.00000067 0.00000014 0.00000014 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 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 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 D73 D74 D75 D76 D77 D78 D79 2.79562 2.76418 2.37287 2.66889 2.77017 2.65305 1.87133 2.34863 2.35938 2.95704 2.93708 2.87279 2.09822 2.87471 2.09388 2.94207 2.87473 2.09459 2.88300 2.08338 2.09364 2.57388 2.06728 2.58663 2.07472 2.78253 2.06786 2.88685 2.08620 2.09575 2.11631 1.95440 2.00833 1.93681 1.96279 1.94880 1.85853 1.93209 1.82939 1.92705 1.95044 1.95848 1.77883 1.95592 1.89515 1.91586 1.92290 1.87714 1.93367 1.90828 1.91363 1.90771 1.91959 1.94869 1.87949 1.91802 1.90287 1.89413 2.13459 2.13107 2.01690 2.10969 2.06167 2.10673 2.07578 2.04590 2.14542 2.18849 1.96917 2.12550 2.10012 2.13232 2.04997 2.15366 1.89728 2.23150 1.95134 1.85215 1.93766 1.92206 1.89369 1.90658 2.17391 2.12752 1.98173 -1.02460 1.18948 -3.04533 1.13845 -3.06621 -0.98222 -0.19057 2.91253 -1.34959 2.83761 0.76787 -0.00583 -3.13973 0.78328 -1.43219 2.73175 2.96754 0.75207 -1.36717 -1.21098 2.85674 0.73749 2.47157 -0.70720 0.27820 -2.90057 -1.79967 1.30474 -0.50391 2.74528 1.69730 -1.33670 -2.56804 0.68115 -2.80062 0.52704 -0.58949 2.73817 1.51781 -1.43772 -0.99903 -3.13307 1.07249 -3.05847 1.09068 -0.98694 1.13352 -1.00052 -3.07814 2.56280 -0.61949 -1.63252 1.46837 0.46232 -2.71997 -2.37615 0.80255 -0.22405 2.95465 1.84993 -1.25456 0.03215 -3.06580 3.06337 -0.03458 -3.01506 0.11820 -0.07073 3.06253 -2.95921 0.14075 0.18975 -2.99347 0.10475 -3.04506 2.15928 -0.99053 -2.03795 1.09543 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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-0.00004 0.00005 0.00002 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00005 -0.00005 -0.00006 0.00002 0.00002 -0.00007 0.00003 0.00038 0.00036 0.00035 0.00004 -0.00003 0.00009 0.00006 0.00007 0.00010 0.00007 0.00009 0.00008 0.00006 0.00007 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00005 -0.00006 -0.00006 -0.00003 -0.00003 -0.00007 -0.00005 -0.00006 -0.00004 -0.00007 -0.00005 0.00016 0.00019 0.00021 0.00007 0.00011 0.00012 0.00017 0.00020 0.00022 0.00178 0.00188 0.00188 0.00198 0.00173 0.00184 -0.00014 -0.00015 -0.00018 -0.00018 -0.00025 -0.00025 0.00005 0.00002 0.00004 0.00002 -0.00003 0.00005 -0.00005 0.00003 0.00002 0.00005 -0.00004 -0.00002 -0.00033 -0.00030 -0.00031 -0.00029 -0.00033 -0.00031 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 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-0.00004 -0.00005 -0.00002 0.00011 -0.00002 0.00007 -0.00006 -0.00003 -0.00006 0.00009 0.00005 -0.00018 -0.00017 -0.00025 -0.00024 -0.00017 -0.00016 -0.00003 -0.00014 0.00000 -0.00007 0.00002 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00007 0.00005 0.00004 0.00001 -0.00013 -0.00004 0.00001 -0.00003 0.00006 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00005 -0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00004 -0.00007 -0.00004 -0.00007 0.00001 0.00003 -0.00001 0.00008 0.00033 0.00034 0.00034 0.00002 0.00007 0.00009 0.00013 0.00012 0.00008 0.00011 0.00011 0.00007 0.00010 0.00010 -0.00008 -0.00005 -0.00005 -0.00002 -0.00010 -0.00007 -0.00004 -0.00006 -0.00007 -0.00009 0.00000 -0.00002 -0.00006 0.00000 -0.00010 -0.00004 -0.00011 -0.00005 0.00014 0.00017 0.00018 0.00003 0.00005 0.00006 0.00014 0.00017 0.00018 0.00199 0.00208 0.00211 0.00220 0.00193 0.00202 -0.00006 -0.00009 -0.00009 -0.00012 -0.00014 -0.00017 -0.00003 -0.00002 -0.00001 0.00000 0.00008 0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00005 0.00003 -0.00050 -0.00047 -0.00056 -0.00052 -0.00050 -0.00046 2.79560 2.76405 2.37287 2.66882 2.77018 2.65306 1.87133 2.34865 2.35940 2.95706 2.93707 2.87279 2.09822 2.87472 2.09388 2.94211 2.87476 2.09463 2.88302 2.08336 2.09364 2.57389 2.06728 2.58663 2.07472 2.78251 2.06786 2.88686 2.08620 2.09574 2.11630 1.95443 2.00834 1.93681 1.96277 1.94877 1.85851 1.93211 1.82943 1.92707 1.95041 1.95848 1.77887 1.95591 1.89515 1.91587 1.92297 1.87720 1.93371 1.90829 1.91350 1.90767 1.91960 1.94866 1.87956 1.91800 1.90286 1.89410 2.13461 2.13106 2.01690 2.10967 2.06170 2.10673 2.07574 2.04593 2.14541 2.18849 1.96916 2.12551 2.10012 2.13231 2.04996 2.15366 1.89725 2.23154 1.95133 1.85210 1.93765 1.92208 1.89370 1.90661 2.17390 2.12752 1.98174 -1.02463 1.18941 -3.04538 1.13838 -3.06619 -0.98219 -0.19058 2.91261 -1.34926 2.83795 0.76820 -0.00581 -3.13966 0.78337 -1.43207 2.73187 2.96762 0.75218 -1.36706 -1.21090 2.85684 0.73759 2.47149 -0.70726 0.27815 -2.90059 -1.79977 1.30468 -0.50395 2.74522 1.69723 -1.33680 -2.56804 0.68112 -2.80068 0.52704 -0.58959 2.73813 1.51770 -1.43776 -0.99889 -3.13291 1.07267 -3.05844 1.09073 -0.98688 1.13366 -1.00035 -3.07796 2.56479 -0.61741 -1.63041 1.47057 0.46425 -2.71795 -2.37620 0.80246 -0.22414 2.95452 1.84980 -1.25473 0.03212 -3.06582 3.06336 -0.03458 -3.01498 0.11823 -0.07070 3.06250 -2.95922 0.14073 0.18980 -2.99344 0.10425 -3.04553 2.15872 -0.99105 -2.03845 1.09497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.006745 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.857683e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 15 17 17 17 18 8 9 11 16 17 14 27 16 18 8 11 12 19 13 20 10 16 21 11 22 23 15 24 14 25 15 26 18 28 29 30 1.4794 1.4627 1.2557 1.4123 1.4659 1.4039 0.9903 1.2428 1.2485 1.5648 1.5542 1.5202 1.1103 1.5212 1.108 1.5569 1.5212 1.1084 1.5256 1.1025 1.1079 1.362 1.094 1.3688 1.0979 1.4725 1.0943 1.5277 1.104 1.109 1.1199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 16 14 8 8 8 11 11 12 1 1 1 7 7 13 1 1 1 10 10 16 9 9 9 11 11 22 2 2 7 7 7 15 8 8 14 4 4 13 12 12 14 3 3 5 3 3 3 18 18 28 6 6 17 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 9 17 27 11 12 19 12 19 19 7 13 20 13 20 20 10 16 21 16 21 21 11 22 23 22 23 23 7 10 10 15 24 24 14 25 25 13 15 15 14 26 26 5 9 9 18 28 29 28 29 29 17 30 30 111.9786 115.0689 110.9712 112.4596 111.6578 106.4858 110.7007 104.8164 110.4121 111.7518 112.2129 101.9196 112.0658 108.584 109.7708 110.1742 107.5524 110.7912 109.3361 109.6431 109.3035 109.9841 111.6514 107.6869 109.8942 109.0264 108.5258 122.3031 122.1013 115.56 120.8761 118.125 120.7068 118.9336 117.2212 122.9235 125.3915 112.8251 121.7819 120.3278 122.1728 117.4544 123.3955 108.7063 127.8557 111.8033 106.1202 111.0198 110.1257 108.5002 109.2389 124.5561 121.8977 113.5445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 9 9 9 8 8 8 17 17 16 16 16 27 27 11 11 11 12 12 12 19 19 19 8 8 12 12 19 19 8 8 11 11 19 19 1 1 7 7 20 20 1 1 1 16 16 16 21 21 21 1 1 10 10 21 21 9 9 22 22 23 23 7 7 24 24 8 8 25 25 4 4 13 13 3 3 28 28 29 1 1 1 1 1 1 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 8 8 8 9 9 9 16 16 17 17 17 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 11 11 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 7 13 20 10 16 21 5 9 18 28 29 13 15 1 13 20 1 13 20 1 13 20 2 10 2 10 2 10 15 24 15 24 15 24 14 25 14 25 14 25 11 22 23 11 22 23 11 22 23 3 5 3 5 3 5 2 7 2 7 2 7 14 26 14 26 4 15 4 15 12 26 12 26 6 30 6 30 6 -58.705 68.1524 -174.4846 65.2287 -175.6807 -56.2769 -10.9191 166.8757 -77.3258 162.5831 43.9955 -0.334 -179.8936 44.8785 -82.0586 156.5175 170.0277 43.0906 -78.3333 -69.3838 163.6791 42.2552 141.6105 -40.5198 15.9397 -166.1906 -103.1134 74.7562 -28.8719 157.2927 97.2479 -76.5875 -147.1378 39.0268 -160.4637 30.1972 -33.7753 156.8856 86.9638 -82.3753 -57.2404 -179.5119 61.4494 -175.2373 62.4912 -56.5475 64.9459 -57.3257 -176.3643 146.8378 -35.4941 -93.5365 84.1316 26.489 -155.843 -136.1432 45.9824 -12.8368 169.2888 105.9933 -71.8811 1.8421 -175.6573 175.5182 -1.9812 -172.7501 6.7723 -4.0523 175.4701 -169.5504 8.0644 10.872 -171.5132 6.0017 -174.469 123.7177 -56.7531 -116.7658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:15,12,18,17,13,10,14,7,11,8,9,16,6,4,2,5,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.3,13.1,15.1,16.1/rA:30OO1OOO1O1CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s9;s2s7s10;s7;s8;s4s13;s12s14;s3s5s9;s3;s6s17;s7;s8;s9;s10;s10;s12;s13;s15;s4;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.055199 0.000000 3.514655 4.974409 0.000000 4.754200 5.350403 6.974612 0.000000 2.548597 5.731204 2.310123 6.868585 0.000000 6.156158 6.401192 2.725228 8.861078 4.892239 0.000000 2.493854 2.431877 5.120470 4.259211 4.853574 7.341087 0.000000 1.431370 3.668152 4.708559 3.764455 3.978358 7.197692 1.551832 0.000000 1.421847 3.498375 2.333845 5.077111 2.401991 4.828861 2.894880 2.393171 0.000000 2.405428 2.380503 2.865845 5.715403 3.412059 4.898742 2.577348 2.925128 1.512252 0.000000 2.841138 1.231362 4.256764 4.930217 4.647038 6.135585 1.530063 2.560324 2.447531 1.506432 0.000000 3.788644 2.749877 6.344463 3.642874 6.239964 8.373286 1.508634 2.541126 4.140499 3.828997 2.460256 0.000000 2.424228 4.282131 5.205607 2.371292 4.700059 7.517892 2.572636 1.510864 3.060840 3.867190 3.400204 2.842834 0.000000 3.627587 4.257606 6.164149 1.377660 5.952516 8.240326 2.894392 2.486968 4.052132 4.557699 3.705120 2.427404 1.341205 0.000000 4.191935 3.644466 6.752259 2.412405 6.659742 8.741476 2.498291 2.874046 4.564940 4.604658 3.372886 1.341955 2.428081 1.445795 0.000000 2.297076 4.760901 1.363430 6.309162 1.223536 4.087953 4.279686 3.630437 1.492457 2.471325 3.779965 5.604258 4.275758 5.392598 6.026187 0.000000 4.659734 6.334070 1.431187 8.252906 2.722011 2.418689 6.466177 5.967213 3.663435 4.185877 5.633851 7.741451 6.469866 7.497479 8.150827 2.362963 0.000000 5.920380 6.869493 2.419172 9.084486 4.209904 1.226461 7.451002 7.124281 4.741252 5.018349 6.401250 8.621664 7.528967 8.416246 9.012583 3.671663 1.505911 0.000000 2.894979 2.927810 5.572766 5.211520 5.067058 7.843554 1.097489 2.163605 3.465076 2.953210 2.115400 2.142309 3.443326 3.837061 3.309984 4.660467 6.826927 7.871049 0.000000 2.013720 4.521881 5.514550 4.204342 4.375549 8.107588 2.152546 1.098508 3.282041 3.797428 3.434475 2.969713 2.089100 2.992451 3.301100 4.306249 6.668601 7.927605 2.315008 0.000000 2.069795 3.610234 2.593060 4.402934 3.087906 4.770622 3.222852 2.657193 1.096326 2.187509 2.752495 4.155963 2.749300 3.588295 4.288030 2.117284 3.943958 4.839030 4.041729 3.663058 0.000000 3.362450 2.507934 2.621313 6.262048 3.880598 4.093141 3.493498 3.917784 2.166508 1.095074 2.133287 4.551850 4.655740 5.226922 5.262422 2.780639 3.888538 4.414894 3.919473 4.852085 2.534094 0.000000 2.678315 2.951504 3.234369 6.545224 3.373762 5.294360 2.905592 3.309220 2.172488 1.096164 2.114251 4.291113 4.526168 5.301436 5.246509 2.720323 4.339421 5.260370 2.866466 3.938234 3.101692 1.777780 0.000000 4.697760 2.871496 7.100886 4.508135 7.081351 8.998702 2.237695 3.514794 4.986017 4.404726 2.939339 1.086416 3.925982 3.412551 2.100924 6.426923 8.493217 9.309190 2.479074 3.825428 5.074327 5.041322 4.738871 0.000000 2.634398 5.152466 5.112533 2.623127 4.463561 7.427336 3.544320 2.238274 3.252486 4.384387 4.223114 3.928430 1.086299 2.112247 3.419860 4.176952 6.245504 7.339261 4.357892 2.661641 2.821685 5.109199 5.049685 5.011966 0.000000 5.274393 4.314413 7.745798 2.616609 7.734367 9.607291 3.487971 3.945826 5.610967 5.585479 4.273429 2.110582 3.379604 2.182181 1.084709 7.077369 9.153623 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3.731329 4.386338 5.820912 7.951113 6.400876 7.534936 8.307225 2.428570 0.000000 5.477211 6.518287 2.479141 9.195803 3.251207 1.248533 6.961776 6.729974 4.320813 4.457881 5.942556 8.309460 7.243652 8.299969 8.855497 3.126990 1.527655 0.000000 2.808404 3.015241 5.735258 5.264415 4.947497 6.424359 1.110332 2.160446 3.417872 2.915758 2.128639 2.172853 3.465740 3.871113 3.359557 4.622052 6.945753 7.140659 0.000000 2.023218 4.579394 5.542535 4.251178 4.740345 7.132157 2.186655 1.108031 3.321277 3.881345 3.498846 2.940150 2.163840 2.989081 3.269483 4.430419 6.815181 7.481401 2.359587 0.000000 2.125844 3.666376 2.420182 4.561695 3.309819 4.469845 3.279140 2.680441 1.108412 2.193771 2.807942 4.325613 2.665100 3.673190 4.461792 2.158135 3.884978 4.658905 4.021204 3.677317 0.000000 3.440986 2.578906 3.049820 6.270266 3.658725 3.106813 3.536810 3.966008 2.214924 1.102475 2.165095 4.663783 4.546418 5.215188 5.344373 2.799906 4.074552 3.939819 3.910407 4.932987 2.538271 0.000000 2.713689 3.060340 3.656814 6.607343 3.019616 3.627963 2.947839 3.381982 2.167810 1.107905 2.158009 4.358376 4.499696 5.327936 5.313622 2.692696 4.584658 4.448315 2.828190 4.056009 3.088419 1.794179 0.000000 4.744386 2.971443 7.377948 4.524805 7.164690 8.141901 2.252931 3.530511 5.110979 4.476817 3.012916 1.093957 3.983586 3.461405 2.138603 6.557017 8.723525 8.933049 2.515050 3.805508 5.245205 5.157414 4.789087 0.000000 2.681045 4.978236 4.679100 2.788489 4.992175 7.023711 3.532608 2.246657 3.154815 4.270287 4.116228 3.987383 1.097894 2.170835 3.497002 4.199435 6.052390 7.087536 4.367360 2.742595 2.638555 4.944862 4.990728 5.081318 0.000000 5.382444 4.295777 7.858860 2.547049 8.090360 9.284565 3.520689 3.965138 5.769003 5.667161 4.322621 2.154017 3.436594 2.202550 1.094262 7.278742 9.315472 9.854820 4.284961 4.254535 5.454153 6.265516 6.320915 2.503578 4.359315 0.000000 4.962368 5.727376 6.611933 0.990264 7.342238 8.880467 4.781939 4.057789 5.216304 5.963271 5.335030 4.420775 2.558255 1.986656 3.260896 6.404558 8.009027 9.011074 5.781103 4.488661 4.445882 6.449867 6.847766 5.367817 2.465786 3.526714 0.000000 5.568435 7.130058 2.065501 8.563927 3.769247 3.186993 7.354672 6.766326 4.449821 5.155773 6.502395 8.579459 6.861280 7.932114 8.802437 3.312296 1.103969 2.170957 7.782156 7.542321 4.352388 4.734330 5.503725 9.387179 6.412096 9.762801 8.165577 0.000000 4.885126 7.226699 2.131920 8.743718 2.476607 3.135893 6.982437 6.282694 4.094293 4.917744 6.366688 8.365522 6.685672 7.920737 8.737725 2.620075 1.109022 2.153793 7.194671 6.858694 4.389231 4.807433 4.956757 9.165077 6.260608 9.780700 8.387651 1.804307 0.000000 6.524042 7.586810 3.469291 10.271214 4.101055 2.071398 8.064643 7.815453 5.417724 5.557095 7.042747 9.422997 8.327731 9.400695 9.974677 4.150808 2.225924 1.119905 8.203918 8.532155 5.744917 5.014796 5.479361 10.032224 8.122791 10.973220 10.050708 2.550886 2.566388 0.000000 0.8617590 0.2195700 0.2021937 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7767 LenP2D= 25667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.28D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -914.250538687063 -914.092814353532 0.157724333531 -914.517987636910 -0.425173283377 -914.534530465254 -0.016542828345 -914.589353848131 -0.054823382877 -914.601147487611 -0.011793639480 -914.603249942820 -0.002102455209 -914.603331077085 -0.000081134265 -914.603342423452 -0.000011346367 -914.603546998059 -0.000204574607 -914.603546979452 0.000000018606 -914.603547320815 -0.000000341362 -914.603547570264 -0.000000249449 -914.603547601122 -0.000000030858 -914.603547603473 -0.000000002351 -914.603547603704 -0.000000000231 -914.603547603748 -0.000000000044 -914.603547603718 0.000000000030 -914.603547604 18 9.118034257727e+02 -4.781328775323e+03 1.635297735036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.25884172e-01 1.05112406e+00 6.57410147e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000965512 0.013538508 0.022251625 0.012679866 -0.030858950 -0.019204448 -0.003438844 -0.014040556 -0.015832334 0.020511190 -0.008660038 -0.013442833 -0.019103861 0.022694318 0.021432815 0.008531227 -0.024806661 -0.024226963 0.004024923 0.001878695 -0.012919295 0.023477435 0.008734955 0.001316704 -0.004799678 0.006458561 0.000778288 0.000606017 -0.012068373 -0.010376803 -0.011584420 0.008465159 0.018569712 0.003657053 -0.006952718 0.015236948 -0.021104088 -0.004364302 0.004447922 0.002691662 0.001515258 0.000125871 0.014132149 -0.001115162 -0.011361268 0.015082597 -0.002459686 -0.005535963 -0.015506512 0.000979628 -0.001393087 -0.000032079 0.008720899 0.009215949 -0.002041344 -0.001278472 0.007039491 -0.002080649 0.002184093 0.009172319 0.001852249 -0.004819992 -0.010962832 -0.002658069 -0.003299536 -0.002390444 -0.003733827 0.004021129 0.007255875 0.000032597 -0.005712230 0.001124896 -0.006046779 0.007325636 0.002507083 0.005157959 -0.001254482 -0.005032690 -0.005424287 0.014218297 -0.006758218 -0.002783545 0.009914815 0.004414627 -0.003822639 0.004583351 0.009518045 -0.009241817 0.006457857 0.005029007 0.030858950 0.010878480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.629019107759 -914.629051429952 -0.000032322193 -914.629051536977 -0.000000107026 -914.629051581029 -0.000000044051 -914.629051723148 -0.000000142119 -914.629051729487 -0.000000006339 -914.629051729987 -0.000000000499 -914.629051730058 -0.000000000071 -914.629051730080 -0.000000000021 -914.629051730 9 9.105243020439e+02 -4.772249469265e+03 1.631783507302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 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 V V V V V 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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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13242 0.85928 0.94827 0.92719 0.95322 1.28263 1.16622 0.18478 0.44839 0.34807 1.13256 0.85911 0.98190 0.85461 1.33700 1.02039 1.00452 0.42056 0.26361 0.29348 1.13242 0.85924 0.95356 0.89767 0.99616 1.26421 1.15172 0.19863 0.46946 0.33361 1.13232 0.85942 0.95001 0.90141 1.20764 1.09119 1.15215 0.44278 0.30026 0.39395 1.13255 0.85911 0.98129 0.84971 1.24893 1.02407 1.09901 0.38112 0.36680 0.24956 1.13259 0.85910 0.98410 0.86662 1.28425 1.13653 0.93005 0.37519 0.26818 0.33693 1.17428 0.81402 0.72465 0.63991 0.86979 0.86439 0.91568 0.06039 0.05249 0.16789 1.17447 0.81397 0.74336 0.59559 0.72032 0.88053 0.93767 0.06391 0.05150 0.15760 1.17438 0.81398 0.74223 0.59710 0.82285 0.87291 0.87555 0.03760 0.06740 0.09639 1.17424 0.81408 0.72782 0.66378 0.88727 0.84897 0.95671 0.12491 0.07970 0.26411 1.17470 0.81377 0.79342 0.37414 0.91689 0.77835 0.73285 0.04594 0.10586 0.09724 1.17444 0.81410 0.75457 0.51376 0.85417 0.91227 0.80953 0.04395 0.14668 0.12779 1.17428 0.81418 0.73137 0.54211 0.88532 0.89287 0.85676 0.16397 0.21047 0.14077 1.17450 0.81403 0.77513 0.34104 0.88003 0.85755 0.77867 0.05114 0.00719 0.06670 1.17439 0.81409 0.75540 0.53427 0.91147 0.86784 0.83504 0.15369 0.07865 0.17138 1.17465 0.81377 0.80872 0.25915 0.89520 0.72585 0.80843 0.06590 0.16603 0.06125 1.17437 0.81414 0.75125 0.61850 0.69731 0.93415 0.98196 0.04989 0.11278 0.19860 1.17469 0.81406 0.80549 0.44221 0.95295 0.86460 0.64444 0.11648 0.04119 0.15517 0.50658 0.23033 0.51429 0.23562 0.50973 0.23181 0.50366 0.21822 0.50202 0.23984 0.51352 0.24378 0.50785 0.24955 0.51010 0.23872 0.48319 0.16042 0.50615 0.23793 0.49879 0.23906 0.50746 0.31331 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 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.250466 -0.167741 -0.256684 -0.431142 -0.192152 -0.173549 -0.283496 -0.138913 -0.100389 -0.541593 0.166830 -0.151282 -0.412097 0.254014 -0.296226 0.221042 -0.332953 -0.011278 0.263084 0.250092 0.258457 0.278121 0.258134 0.242709 0.242604 0.251180 0.356392 0.255919 0.262147 0.179234 0.00000 -8.20046212e-01 1.48690116e+00 -3.99051566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0843 3.7793 -1.0143 4.4336 -83.0542 -106.2832 -108.9910 -6.7265 12.3609 -12.8368 16.3886 -6.8404 -9.5482 -6.7265 12.3609 -12.8368 -169.8539 53.9959 -34.2512 17.8737 38.9332 -20.1299 6.1926 1.5858 -11.5122 -8.9196 -4414.7570 -1046.1241 -608.6042 -327.1500 346.0130 51.2041 -52.1279 233.0872 -5.7174 -1037.8215 -1021.2902 -241.8571 -21.4173 45.7289 35.2672 0 -914.6290517 7.614E-9 9.94E-6 12.1845367,-5.0856623,-7.0988744,-5.0009563,9.1900024,-9.5438449 C01[X(C12H12O6)] -0.8200462 1.4869012 -0.3990516 @ -0.000007073 -0.000014888 -0.000015223 -0.000000934 0.000001111 -0.000006063 0.000024042 -0.000003183 0.000027905 0.000004168 0.000004479 0.000000091 -0.000004224 0.000001067 0.000020589 0.000006927 -0.000005343 -0.000005002 -0.000001184 -0.000016393 -0.000001296 -0.000000469 0.000008470 0.000003404 0.000018455 0.000015482 0.000029202 -0.000001799 0.000000062 -0.000008349 0.000001092 -0.000002428 -0.000003994 -0.000002604 -0.000004361 0.000000371 -0.000007625 0.000002792 0.000006005 0.000001209 -0.000009469 0.000007355 -0.000001438 0.000008831 -0.000004232 -0.000015725 -0.000004396 -0.000050899 -0.000024416 0.000016412 0.000000163 -0.000007959 0.000004840 0.000002038 -0.000000345 -0.000001511 -0.000003594 0.000001387 -0.000005580 0.000003521 0.000000516 0.000000087 -0.000002669 0.000000120 0.000002496 -0.000004641 -0.000001998 -0.000003851 -0.000002409 0.000000805 -0.000002599 -0.000005182 0.000002952 -0.000000042 0.000002604 0.000000918 -0.000000890 -0.000000191 0.000000788 0.000004618 0.000006475 0.000006978 0.000002509 0.000000810 0.000004445 -0.000000210 0.000002828 0.000002996 0.000001889 0.000000384 240.12479999999988 AuxInfo=1/0/N:15,12,18,17,13,10,14,7,11,8,9,16,6,4,2,5,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.3,13.1,15.1,16.1/rA:30OO1OOO1O1CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s9;s2s7s10;s7;s8;s4s13;s12s14;s3s5s9;s3;s6s17;s7;s8;s9;s10;s10;s12;s13;s15;s4;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000043414 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:15,12,18,17,13,10,14,7,11,8,9,16,6,4,2,5,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.3,13.1,15.1,16.1/rA:30OO1OOO1O1CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s9;s2s7s10;s7;s8;s4s13;s12s14;s3s5s9;s3;s6s17;s7;s8;s9;s10;s10;s12;s13;s15;s4;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2391.inp" -scrdir="/scratch/" chk=000043414-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043414 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 (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| 0.000169 0.000044 0.122371 0.031351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.886420e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1315.3125882895 204 480 204 66 66 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 30 30 30 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 0 240.12479999999988 AuxInfo=1/0/N:15,12,18,17,13,10,14,7,11,8,9,16,6,4,2,5,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.3,13.1,15.1,16.1/rA:30OO1OOO1O1CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s9;s2s7s10;s7;s8;s4s13;s12s14;s3s5s9;s3;s6s17;s7;s8;s9;s10;s10;s12;s13;s15;s4;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.143074 0.000000 3.562559 5.319831 0.000000 4.944241 5.176773 6.881045 0.000000 2.847016 5.690527 2.339138 7.495790 0.000000 5.218122 5.631652 2.802892 8.931256 3.341658 0.000000 2.520500 2.465407 5.300806 4.268401 4.945472 6.310549 0.000000 1.479379 3.686915 4.734591 3.823531 4.309033 6.345093 1.564798 0.000000 1.462743 3.597518 2.384727 5.234420 2.485826 4.016610 2.949429 2.438840 0.000000 2.476744 2.437262 3.223136 5.749441 3.265445 3.728268 2.605622 2.976096 1.556876 0.000000 2.912196 1.255669 4.545932 4.894207 4.617898 5.164003 1.554238 2.592780 2.524848 1.525616 0.000000 3.854753 2.806842 6.561072 3.655780 6.425944 7.632302 1.520213 2.552550 4.274724 3.908892 2.529253 0.000000 2.490842 4.126558 4.969322 2.463845 5.140137 6.988673 2.559541 1.521233 3.028455 3.790208 3.308215 2.889665 0.000000 3.731728 4.127115 6.075180 1.403935 6.409355 7.945457 2.886190 2.490477 4.136999 4.558515 3.664073 2.459398 1.368786 0.000000 4.291971 3.608353 6.856646 2.396450 7.001599 8.307668 2.508262 2.885406 4.708216 4.670122 3.402109 1.362039 2.482887 1.472450 0.000000 2.407474 4.860821 1.412317 6.565828 1.242841 3.133032 4.362636 3.752401 1.521242 2.511260 3.858052 5.759243 4.345122 5.553405 6.214070 0.000000 4.800979 6.545733 1.465909 8.323154 2.742073 2.460951 6.632032 6.088369 3.731329 4.386337 5.820912 7.951113 6.400875 7.534935 8.307224 2.428570 0.000000 5.477212 6.518288 2.479142 9.195803 3.251207 1.248532 6.961776 6.729974 4.320814 4.457881 5.942556 8.309461 7.243652 8.299969 8.855497 3.126990 1.527655 0.000000 2.808404 3.015241 5.735258 5.264415 4.947496 6.424359 1.110332 2.160446 3.417871 2.915758 2.128640 2.172853 3.465740 3.871112 3.359557 4.622052 6.945753 7.140660 0.000000 2.023218 4.579394 5.542535 4.251178 4.740345 7.132157 2.186655 1.108031 3.321276 3.881346 3.498846 2.940150 2.163839 2.989080 3.269482 4.430419 6.815181 7.481401 2.359587 0.000000 2.125844 3.666377 2.420182 4.561695 3.309818 4.469846 3.279139 2.680441 1.108412 2.193772 2.807943 4.325614 2.665100 3.673190 4.461792 2.158135 3.884978 4.658905 4.021205 3.677317 0.000000 3.440986 2.578906 3.049820 6.270266 3.658724 3.106813 3.536809 3.966007 2.214924 1.102474 2.165095 4.663784 4.546418 5.215188 5.344373 2.799906 4.074551 3.939819 3.910407 4.932987 2.538272 0.000000 2.713689 3.060340 3.656814 6.607343 3.019615 3.627963 2.947839 3.381982 2.167809 1.107904 2.158008 4.358376 4.499695 5.327935 5.313621 2.692696 4.584658 4.448315 2.828191 4.056009 3.088419 1.794179 0.000000 4.744386 2.971444 7.377949 4.524805 7.164689 8.141901 2.252932 3.530511 5.110978 4.476817 3.012917 1.093957 3.983586 3.461405 2.138604 6.557017 8.723525 8.933050 2.515050 3.805508 5.245205 5.157415 4.789087 0.000000 2.681044 4.978237 4.679099 2.788489 4.992174 7.023711 3.532608 2.246657 3.154814 4.270288 4.116229 3.987385 1.097894 2.170836 3.497002 4.199435 6.052389 7.087536 4.367361 2.742595 2.638554 4.944862 4.990728 5.081319 0.000000 5.382444 4.295777 7.858860 2.547048 8.090360 9.284565 3.520689 3.965138 5.769003 5.667161 4.322621 2.154017 3.436595 2.202550 1.094262 7.278742 9.315472 9.854820 4.284962 4.254535 5.454153 6.265516 6.320915 2.503579 4.359316 0.000000 4.962369 5.727376 6.611933 0.990264 7.342238 8.880467 4.781939 4.057790 5.216305 5.963272 5.335031 4.420776 2.558255 1.986656 3.260896 6.404558 8.009027 9.011075 5.781103 4.488661 4.445883 6.449868 6.847767 5.367818 2.465786 3.526713 0.000000 5.568436 7.130059 2.065502 8.563927 3.769247 3.186993 7.354671 6.766326 4.449822 5.155774 6.502395 8.579460 6.861280 7.932114 8.802437 3.312296 1.103969 2.170956 7.782157 7.542321 4.352388 4.734331 5.503724 9.387179 6.412096 9.762801 8.165578 0.000000 4.885127 7.226700 2.131920 8.743719 2.476607 3.135893 6.982437 6.282694 4.094294 4.917744 6.366688 8.365523 6.685672 7.920737 8.737725 2.620076 1.109021 2.153793 7.194671 6.858695 4.389231 4.807433 4.956757 9.165078 6.260608 9.780700 8.387652 1.804307 0.000000 6.524043 7.586811 3.469292 10.271214 4.101055 2.071398 8.064643 7.815453 5.417725 5.557095 7.042748 9.422998 8.327731 9.400695 9.974677 4.150808 2.225924 1.119905 8.203919 8.532156 5.744918 5.014797 5.479361 10.032225 8.122792 10.973220 10.050709 2.550886 2.566387 0.000000 C12H12O6 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 0 240.12479999999988 AuxInfo=1/0/N:15,12,18,17,13,10,14,7,11,8,9,16,6,4,2,5,3,1/CRV:1.3,2.3,3.3,5.3,7.3,9.3,12.3,13.1,15.1,16.1/rA:30OO1OOO1O1CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s1s7;s1;s9;s2s7s10;s7;s8;s4s13;s12s14;s3s5s9;s3;s6s17;s7;s8;s9;s10;s10;s12;s13;s15;s4;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8617589 0.2195700 0.2021937 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= 8778 NPrTT= 45564 LenC2= 7767 LenP2D= 25667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.28D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -914.287834107443 -914.067821551543 0.220012555900 -914.527049345403 -0.459227793860 -914.544265027847 -0.017215682444 -914.618712248808 -0.074447220961 -914.627255632865 -0.008543384057 -914.628841538948 -0.001585906082 -914.628917076017 -0.000075537070 -914.628936030224 -0.000018954206 -914.628938617208 -0.000002586984 -914.629040308695 -0.000101691487 -914.629040461380 -0.000000152686 -914.629040491504 -0.000000030123 -914.629040652694 -0.000000161191 -914.629040672067 -0.000000019373 -914.629040672414 -0.000000000347 -914.629040672551 -0.000000000137 -914.629040672574 -0.000000000023 -914.629040673 18 9.105242894255e+02 -4.772249336936e+03 1.631783418548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940986. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.79D-15 1.08D-09 XBig12= 2.31D+02 6.42D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.79D-15 1.08D-09 XBig12= 8.13D+01 2.52D+00. 90 vectors produced by pass 2 Test12= 9.79D-15 1.08D-09 XBig12= 2.93D-01 5.09D-02. 90 vectors produced by pass 3 Test12= 9.79D-15 1.08D-09 XBig12= 1.85D-04 1.30D-03. 75 vectors produced by pass 4 Test12= 9.79D-15 1.08D-09 XBig12= 3.34D-08 1.95D-05. 10 vectors produced by pass 5 Test12= 9.79D-15 1.08D-09 XBig12= 2.92D-12 2.47D-07. 3 vectors produced by pass 6 Test12= 9.79D-15 1.08D-09 XBig12= 9.31D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.441 -9.007 135.536 8.487 5.160 110.516 275.172 -32.052 265.511 43.512 5.237 234.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1895.700S 2017-05-11T22:19:07.000+02:00 -18.82907 -18.80389 -18.79790 -18.78430 -18.78179 -18.76698 -10.04658 -10.01886 -10.00239 -9.98929 -9.98315 -9.98045 -9.97692 -9.93361 -9.92323 -9.91964 -9.91878 -9.90807 -1.03265 -0.98947 -0.98084 -0.96630 -0.95974 -0.95146 -0.78072 -0.74434 -0.71411 -0.69958 -0.68663 -0.63204 -0.59146 -0.58249 -0.55495 -0.51647 -0.50701 -0.49848 -0.48014 -0.47403 -0.45534 -0.45283 -0.44084 -0.43205 -0.42800 -0.41189 -0.40160 -0.39928 -0.38810 -0.38644 -0.37709 -0.37066 -0.35683 -0.35576 -0.35090 -0.34110 -0.32795 -0.32400 -0.31930 -0.31430 -0.28504 -0.28247 -0.25662 -0.24989 -0.23477 -0.23071 -0.21033 -0.19309 -0.10192 -0.08190 -0.07466 -0.06357 0.02001 0.02373 0.03013 0.05550 0.07911 0.08677 0.09270 0.10007 0.10876 0.11109 0.11810 0.12866 0.13459 0.13843 0.14448 0.15168 0.15907 0.16355 0.16665 0.17145 0.17935 0.19176 0.19562 0.20823 0.22468 0.23639 0.24215 0.25209 0.26215 0.26732 0.27701 0.28433 0.28656 0.29722 0.29935 0.30996 0.31904 0.32192 0.32984 0.33318 0.34330 0.34932 0.35185 0.35587 0.36275 0.37775 0.38372 0.39611 0.41077 0.41253 0.42615 0.43301 0.44452 0.44971 0.45805 0.47159 0.48221 0.49088 0.50204 0.51535 0.51781 0.52744 0.53559 0.57573 0.59359 0.61454 0.61998 0.63699 0.65073 0.66820 0.67355 0.68799 0.70277 0.71665 0.73061 0.75485 0.76669 0.77518 0.79111 0.81778 0.84421 0.85972 0.87184 0.87837 0.89229 0.90954 0.91226 0.92128 0.93225 0.94560 0.96507 0.97241 0.97642 1.02294 1.02765 1.03855 1.04506 1.06479 1.07320 1.11721 1.13631 1.15214 1.17185 1.19262 1.23243 1.27854 1.29740 1.32661 1.43050 1.50520 1.62243 1.64783 1.68666 1.70538 1.72300 1.78706 22.31400 22.36918 22.40369 22.48673 22.52283 22.52594 22.56789 22.59063 22.63367 22.65500 22.67260 22.72413 41.46794 41.49612 41.50553 41.51897 41.53270 41.55060 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 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.250497 -0.167712 -0.256702 -0.431124 -0.192181 -0.173605 -0.283506 -0.138834 -0.100243 -0.541741 0.166771 -0.151245 -0.412170 0.253929 -0.296194 0.221058 -0.332961 -0.011179 0.263052 0.250132 0.258461 0.278144 0.258164 0.242712 0.242635 0.251162 0.356404 0.255923 0.262129 0.179217 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O C C C C C C C C C C C C -0.250497 -0.167712 -0.256702 -0.074720 -0.192181 -0.173605 -0.020454 0.111298 0.158218 -0.005433 0.166771 0.091467 -0.169534 0.253929 -0.045032 0.221058 0.185090 0.168039 0.00000 7.78300503e-01 -1.54258178e+00 -2.39125864e-01 1.80441489e+02 -9.00740809e+00 1.35536291e+02 8.48745715e+00 5.15954852e+00 1.10515833e+02 -10.0224 -7.1708 -0.0005 0.0005 0.0006 6.0066 9.8676 35.1977 39.2599 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 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 9.2360 35.1223 39.2195 63.4584 67.7716 93.8663 136.4276 145.0965 173.9447 207.8181 239.0867 259.0806 278.9870 302.9152 339.1878 352.3528 373.7169 426.5028 436.3114 439.5409 485.7291 504.7663 530.3555 584.5170 605.0799 632.9378 676.4412 687.0135 701.4667 725.7717 738.6113 764.6420 780.3447 825.6846 835.7203 850.3387 900.2557 919.0422 954.3150 969.0833 980.5892 990.3154 999.2171 1021.4575 1029.5752 1065.4358 1100.5119 1115.2119 1129.9946 1142.0436 1163.0654 1191.7004 1203.3844 1223.3012 1224.8354 1256.2253 1265.1006 1305.8212 1306.5692 1314.5403 1319.8680 1335.9139 1352.0509 1366.7100 1409.6497 1424.5260 1425.4243 1619.9040 1626.8196 1654.4829 1659.6479 1682.3029 2888.1974 2973.6983 2990.4051 2992.3086 2993.4469 3003.0737 3079.4100 3095.7089 3125.3477 3152.6746 3179.0687 3572.9367 8.0042 6.2923 7.1199 8.5832 7.4952 3.9615 5.2805 3.2000 3.5272 4.9111 6.3287 5.9565 4.3773 6.0137 5.1940 3.2777 3.9903 4.2540 4.8639 1.2363 3.7627 5.4549 3.1375 4.5624 4.1207 3.1842 2.8305 4.5099 4.9254 3.6384 1.5991 2.4432 1.8747 3.8533 3.6851 3.1994 4.6974 2.6756 2.8669 1.4140 3.4330 4.8841 2.2000 5.3154 3.6159 2.2511 3.6290 1.7901 2.0722 1.6215 1.1020 2.3042 1.6672 1.3500 1.1383 1.3997 1.5439 1.1973 1.2707 1.3799 1.3996 1.5647 1.5823 1.2163 1.1045 1.0875 2.2788 8.9139 10.2835 8.4560 6.8864 10.3396 1.0857 1.0811 1.0787 1.0850 1.0625 1.0678 1.0987 1.0987 1.0919 1.0860 1.1007 1.0657 0.0004 0.0046 0.0065 0.0204 0.0203 0.0206 0.0579 0.0397 0.0629 0.1250 0.2131 0.2356 0.2007 0.3251 0.3521 0.2398 0.3284 0.4559 0.5455 0.1407 0.5231 0.8189 0.5200 0.9184 0.8889 0.7516 0.7631 1.2541 1.4279 1.1292 0.5140 0.8417 0.6726 1.5478 1.5164 1.3630 2.2431 1.3315 1.5383 0.7824 1.9449 2.8222 1.2942 3.2676 2.2583 1.5056 2.5895 1.3118 1.5590 1.2461 0.8783 1.9280 1.4225 1.1903 1.0061 1.3014 1.4559 1.2029 1.2780 1.4049 1.4365 1.6453 1.7042 1.3385 1.2931 1.3002 2.7280 13.7815 16.0351 13.6376 11.1756 17.2410 5.3360 5.6325 5.6832 5.7237 5.6094 5.6735 6.1387 6.2036 6.2839 6.3599 6.5543 8.0157 1.1422 3.3555 0.9616 1.7679 1.3307 1.5176 5.7554 15.7939 4.5894 0.0690 4.2091 7.5574 5.3311 6.0925 18.5594 17.6110 5.3137 2.1321 19.2040 122.4659 10.3698 2.6422 2.8438 12.9638 14.0200 4.9915 11.0498 5.5919 3.3442 20.4391 6.6685 20.7383 71.4578 10.8590 17.8653 8.3879 17.1623 17.4754 12.8582 0.3733 54.4296 3.4465 16.1902 91.1194 27.0747 14.6693 371.0568 202.5005 33.6026 15.0431 23.2281 22.0781 53.1719 15.4875 1.5044 5.4895 66.6836 10.0699 17.1740 9.9482 8.8816 13.8659 9.8224 6.2894 45.9053 17.6006 17.1534 93.6086 110.0982 96.0044 97.3049 141.7343 143.0001 11.5575 16.0289 18.5727 29.5075 10.4091 3.8498 3.8834 9.0507 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