Gaussian 09 GINC-KIMIK2103 CBGUSER 000146634 EM64L-G09RevD.01 20-Jul-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:18,19,5,4,12,13,15,16,9,8,14,7,6,17,10,11,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37OOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s9;s2s8;s7;s7;s10s11;s12;s13;s3s15s16;s1;s2;s4;s4;s5;s5;s8;s9;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1062.inp" -scrdir="/scratch/" chk=000146634.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 000146634 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 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 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 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 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 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 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 18 18 18 19 19 19 10 18 11 19 17 37 5 6 20 21 7 22 23 8 9 12 13 11 24 10 25 14 14 15 26 16 27 28 17 29 17 30 31 32 33 34 35 36 1.3611 1.4268 1.361 1.4268 1.361 0.9727 1.5418 1.5094 1.0984 1.0985 1.4911 1.0987 1.0987 1.3858 1.3859 1.3947 1.395 1.395 1.0845 1.395 1.0846 1.3949 1.3948 1.3949 1.0869 1.3949 1.0868 1.0871 1.3949 1.0867 1.395 1.0866 1.0953 1.0953 1.0949 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 10 11 17 5 5 5 6 6 20 4 4 4 7 7 22 4 4 8 5 5 12 6 6 11 6 6 10 1 1 9 2 2 8 7 7 15 7 7 16 10 10 11 12 12 17 13 13 17 3 3 15 1 1 1 31 31 32 2 2 2 34 34 35 1 2 3 4 4 4 4 4 4 5 5 5 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 18 19 37 6 20 21 20 21 21 7 22 23 22 23 23 8 9 9 12 13 13 11 24 24 10 25 25 9 14 14 8 14 14 15 26 26 16 27 27 11 28 28 17 29 29 17 30 30 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 117.0743 117.0799 108.9037 113.1821 109.8066 109.8209 109.4225 109.3386 104.9423 114.0534 109.5075 109.5273 109.3644 109.2731 104.6964 119.3619 119.3509 121.2871 120.0002 119.9948 120.005 119.3628 117.3952 123.2417 119.3583 117.3997 123.2418 120.0037 119.9985 119.9978 120.0 120.0016 119.9984 119.9985 120.7009 119.3005 120.0006 120.7005 119.2988 119.9956 119.9974 120.0069 120.0027 119.278 120.7193 119.9938 119.663 120.3432 119.9828 120.0177 119.9995 111.5673 111.5628 107.1564 112.3063 106.9439 106.9438 107.1533 111.5624 111.5675 106.9426 106.9408 112.313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 18 18 10 10 10 19 19 11 11 11 37 37 6 6 6 20 20 20 21 21 21 5 5 20 20 21 21 4 4 22 22 23 23 4 4 9 9 4 4 8 8 5 5 13 13 5 5 12 12 6 6 24 24 6 6 25 25 1 1 9 9 2 2 8 8 7 7 26 26 7 7 27 27 12 12 29 29 13 13 30 30 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 10 10 18 18 18 11 11 19 19 19 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 14 31 32 33 8 14 34 35 36 15 16 7 22 23 7 22 23 7 22 23 8 9 8 9 8 9 12 13 12 13 12 13 11 24 11 24 10 25 10 25 15 26 15 26 16 27 16 27 2 14 2 14 1 14 1 14 11 28 11 28 10 28 10 28 17 29 17 29 17 30 17 30 3 16 3 16 3 15 3 15 -0.0046 179.9738 63.2322 -63.2837 179.9756 0.0059 -179.9583 -179.9818 63.2808 -63.2439 0.0168 179.9931 -179.1005 57.988 -56.2932 58.3034 -64.6081 -178.8893 -56.6025 -179.514 66.2048 -89.9882 90.0032 32.8211 -147.1876 147.2459 -32.7627 -90.007 90.0017 32.9823 -147.009 147.0471 -32.9442 179.994 0.1798 0.0028 -179.8114 -179.9986 -0.1692 -0.0074 179.822 -179.9849 0.1365 0.0064 -179.8722 179.9896 -0.1373 -0.0017 179.8714 -179.9586 0.0056 -0.1558 179.8084 179.9821 0.0036 0.1632 -179.8153 -179.9738 0.0019 0.0047 179.9803 179.9549 -0.0208 -0.0093 -179.985 -0.0102 -179.9747 179.8701 -0.0944 0.0008 179.9739 -179.8741 0.099 179.9856 0.0093 -0.0504 179.9733 -179.9809 -0.0046 0.0462 -179.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9586 LenP2D= 30611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.12D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00641 0.00874 0.01337 0.01337 0.01620 0.01635 0.02139 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02165 0.02166 0.02182 0.02202 0.02207 0.02208 0.02210 0.02220 0.02262 0.04071 0.04137 0.05410 0.05477 0.08996 0.09292 0.09939 0.10010 0.10689 0.10690 0.12797 0.12834 0.14246 0.15747 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16051 0.16620 0.20864 0.21943 0.22000 0.22371 0.23037 0.23492 0.23535 0.23807 0.24532 0.24980 0.24985 0.25000 0.25000 0.25178 0.26935 0.30221 0.31534 0.33332 0.33801 0.33827 0.33840 0.33855 0.34014 0.34207 0.34208 0.34210 0.34245 0.34488 0.35146 0.35165 0.35180 0.35191 0.35246 0.35451 0.35825 0.39290 0.41451 0.42182 0.42622 0.42644 0.43283 0.45964 0.46283 0.46473 0.46507 0.46747 0.47045 0.47841 0.50640 0.52726 0.52735 0.53182 0.55545 RFO step: Lambda=-8.78842110D-07. 1 2 3 0.00159380 0.00000154 0.00000000 0.00000091 0.00000005 0.00000005 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 R35 R36 R37 R38 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 A56 A57 A58 A59 A60 A61 A62 A63 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 D80 D81 2.65638 2.76427 2.65672 2.76390 2.66169 1.86970 2.95696 2.87630 2.09149 2.09143 2.87336 2.09123 2.09120 2.67592 2.67590 2.67851 2.68415 2.68134 2.06828 2.68124 2.06821 2.66554 2.66536 2.66920 2.07330 2.66305 2.07347 2.06439 2.67460 2.07527 2.67129 2.06741 2.09374 2.09388 2.07842 2.07845 2.09396 2.09381 2.05244 2.05237 1.93352 1.96107 1.89172 1.89126 1.92675 1.92642 1.86348 1.96155 1.89091 1.89001 1.92877 1.92725 1.86204 2.09456 2.09371 2.09436 2.11383 2.11290 2.05590 2.08707 2.08158 2.11451 2.08720 2.08160 2.11437 2.16842 2.00534 2.10941 2.16837 2.00527 2.10954 2.12014 2.08408 2.07893 2.12322 2.08276 2.07717 2.07879 2.10218 2.10220 2.08498 2.09743 2.10076 2.08404 2.12339 2.07574 2.14603 2.03906 2.09808 1.94558 1.94552 1.83475 1.90927 1.91376 1.91361 1.83482 1.94561 1.94557 1.91356 1.91374 1.90919 0.00033 -3.13740 1.06941 -1.06962 3.14159 -0.00126 3.13634 -3.14098 1.07020 -1.06879 0.00274 3.13939 -3.13621 1.01075 -1.00252 1.01304 -1.12319 -3.13645 -1.00301 -3.13924 1.13068 -1.55589 1.54998 0.55807 -2.61924 2.61415 -0.56317 -1.55900 1.54600 0.55567 -2.62251 2.61172 -0.56646 3.10373 -0.04492 -0.00213 3.13241 -3.10363 0.04499 0.00225 -3.13232 3.10573 -0.04361 -0.00043 3.13342 -3.10557 0.04384 0.00062 -3.13317 3.13754 0.00017 0.00314 -3.13423 -3.13792 -0.00041 -0.00349 3.13402 3.13634 0.00101 -0.00153 -3.13686 -3.13609 -0.00076 0.00165 3.13698 -0.00118 3.13494 -3.13506 0.00107 0.00082 -3.13524 3.13463 -0.00143 3.13913 0.00264 0.00302 -3.13347 -3.13926 -0.00246 -0.00305 3.13374 0.00006 0.00020 0.00006 0.00020 -0.00013 -0.00012 0.00014 -0.00006 0.00002 0.00003 -0.00005 0.00003 0.00004 0.00012 0.00011 -0.00005 0.00011 -0.00001 0.00002 -0.00001 0.00003 0.00003 0.00003 0.00014 -0.00002 0.00000 -0.00003 0.00002 0.00004 0.00002 0.00000 0.00004 -0.00009 -0.00009 0.00011 0.00011 -0.00009 -0.00009 0.00004 0.00004 -0.00006 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00007 0.00007 -0.00004 -0.00005 0.00009 -0.00004 -0.00005 0.00009 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00008 0.00006 0.00002 -0.00003 0.00001 0.00002 0.00007 -0.00004 -0.00004 0.00001 -0.00006 0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00007 -0.00006 0.00007 0.00014 -0.00004 -0.00004 0.00007 -0.00006 -0.00007 -0.00004 -0.00004 0.00014 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00019 0.00016 0.00018 0.00010 -0.00001 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0.00078 -0.00013 0.00000 0.00005 -0.00033 -0.00045 0.00008 -0.00037 -0.00050 0.00004 -0.00019 -0.00032 0.00022 -0.00041 -0.00033 -0.00036 -0.00027 -0.00059 -0.00050 -0.00202 -0.00166 -0.00202 -0.00166 -0.00221 -0.00185 0.00024 0.00034 0.00016 0.00026 -0.00026 -0.00033 -0.00018 -0.00025 0.00024 0.00037 -0.00009 0.00004 -0.00029 -0.00032 0.00005 0.00001 0.00022 0.00004 0.00013 -0.00005 -0.00016 0.00000 -0.00009 0.00007 0.00034 -0.00007 0.00020 -0.00022 -0.00038 0.00003 -0.00022 0.00020 0.00008 -0.00003 -0.00005 -0.00016 0.00000 0.00000 0.00003 0.00004 0.00003 -0.00003 0.00013 0.00008 -0.00006 -0.00001 -0.00007 -0.00001 2.65661 2.76493 2.65697 2.76456 2.66153 1.86946 2.95758 2.87603 2.09153 2.09147 2.87310 2.09127 2.09128 2.67611 2.67608 2.67833 2.68437 2.68122 2.06831 2.68112 2.06825 2.66556 2.66539 2.66952 2.07322 2.66299 2.07335 2.06441 2.67458 2.07528 2.67126 2.06750 2.09341 2.09355 2.07871 2.07874 2.09364 2.09348 2.05243 2.05237 1.93306 1.96110 1.89174 1.89136 1.92676 1.92646 1.86327 1.96170 1.89077 1.88991 1.92886 1.92755 1.86168 2.09444 2.09365 2.09455 2.11377 2.11260 2.05627 2.08693 2.08118 2.11506 2.08705 2.08120 2.11491 2.16831 2.00549 2.10938 2.16827 2.00542 2.10949 2.11982 2.08434 2.07900 2.12302 2.08280 2.07733 2.07898 2.10209 2.10210 2.08500 2.09704 2.10113 2.08402 2.12342 2.07573 2.14586 2.03909 2.09823 1.94514 1.94511 1.83500 1.91045 1.91345 1.91329 1.83507 1.94521 1.94514 1.91324 1.91342 1.91035 0.00074 -3.13714 1.06964 -1.07029 3.14137 -0.00177 3.13599 -3.14066 1.07097 -1.06892 0.00274 3.13944 -3.13653 1.01030 -1.00243 1.01267 -1.12369 -3.13642 -1.00320 -3.13956 1.13090 -1.55630 1.54965 0.55771 -2.61952 2.61356 -0.56367 -1.56102 1.54434 0.55365 -2.62417 2.60952 -0.56831 3.10397 -0.04458 -0.00197 3.13266 -3.10389 0.04466 0.00207 -3.13257 3.10597 -0.04323 -0.00052 3.13346 -3.10585 0.04351 0.00067 -3.13315 3.13776 0.00021 0.00327 -3.13429 -3.13808 -0.00041 -0.00358 3.13409 3.13668 0.00094 -0.00133 -3.13708 -3.13648 -0.00073 0.00143 3.13718 -0.00110 3.13492 -3.13511 0.00091 0.00082 -3.13523 3.13466 -0.00139 3.13916 0.00261 0.00315 -3.13339 -3.13932 -0.00247 -0.00312 3.13373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000049 0.008755 0.001594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.033295e-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 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 18 18 18 19 19 19 10 18 11 19 17 37 5 6 20 21 7 22 23 8 9 12 13 11 24 10 25 14 14 15 26 16 27 28 17 29 17 30 31 32 33 34 35 36 1.4057 1.4628 1.4059 1.4626 1.4085 0.9894 1.5648 1.5221 1.1068 1.1067 1.5205 1.1066 1.1066 1.416 1.416 1.4174 1.4204 1.4189 1.0945 1.4189 1.0944 1.4105 1.4104 1.4125 1.0971 1.4092 1.0972 1.0924 1.4153 1.0982 1.4136 1.094 1.108 1.108 1.0999 1.0999 1.1081 1.108 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A56 A57 A58 A59 A60 A61 A62 A63 10 11 17 5 5 5 6 6 20 4 4 4 7 7 22 4 4 8 5 5 12 6 6 11 6 6 10 1 1 9 2 2 8 7 7 15 7 7 16 10 10 11 12 12 17 13 13 17 3 3 15 1 1 1 31 31 32 2 2 2 34 34 35 1 2 3 4 4 4 4 4 4 5 5 5 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 18 19 37 6 20 21 20 21 21 7 22 23 22 23 23 8 9 9 12 13 13 11 24 24 10 25 25 9 14 14 8 14 14 15 26 26 16 27 27 11 28 28 17 29 29 17 30 30 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 117.5959 117.592 110.7826 112.3611 108.3876 108.3613 110.3948 110.3758 106.7696 112.3886 108.341 108.2897 110.5103 110.4234 106.6867 120.0095 119.9607 119.9981 121.1134 121.0605 117.7943 119.5802 119.2658 121.1528 119.5877 119.2668 121.1442 124.2413 114.8978 120.8606 124.2384 114.8936 120.8676 121.4753 119.4091 119.1141 121.6518 119.3336 119.0131 119.1056 120.4463 120.4471 119.4607 120.1741 120.3645 119.4066 121.6614 118.9313 122.9586 116.8296 120.2112 111.4735 111.4699 105.1236 109.3934 109.6504 109.6419 105.1276 111.4754 111.4732 109.6389 109.6492 109.3885 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 18 18 10 10 10 19 19 11 11 11 37 37 6 6 6 20 20 20 21 21 21 5 5 20 20 21 21 4 4 22 22 23 23 4 4 9 9 4 4 8 8 5 5 13 13 5 5 12 12 6 6 24 24 6 6 25 25 1 1 9 9 2 2 8 8 7 7 26 26 7 7 27 27 12 12 29 29 13 13 30 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 10 10 18 18 18 11 11 19 19 19 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 14 31 32 33 8 14 34 35 36 15 16 7 22 23 7 22 23 7 22 23 8 9 8 9 8 9 12 13 12 13 12 13 11 24 11 24 10 25 10 25 15 26 15 26 16 27 16 27 2 14 2 14 1 14 1 14 11 28 11 28 10 28 10 28 17 29 17 29 17 30 17 30 3 16 3 16 3 15 3 0.0189 -179.7596 61.2725 -61.2847 179.9999 -0.0719 179.6993 -179.9652 61.3177 -61.2369 0.1572 179.874 -179.6914 57.9116 -57.44 58.043 -64.3539 -179.7056 -57.4682 -179.8651 64.7832 -89.1461 88.8072 31.9751 -150.0716 149.7796 -32.267 -89.3243 88.5793 31.8377 -150.2586 149.6407 -32.4556 177.8306 -2.5737 -0.122 179.4737 -177.8247 2.5778 0.1289 -179.4687 177.9452 -2.4984 -0.0248 179.5316 -177.9358 2.5117 0.0354 -179.5172 179.7677 0.0095 0.1799 -179.5784 -179.7895 -0.0236 -0.1997 179.5662 179.6991 0.0579 -0.0876 -179.7288 -179.6849 -0.0437 0.0947 179.7359 -0.0678 179.6191 -179.6254 0.0614 0.047 -179.6358 179.601 -0.0819 179.8591 0.1515 0.1728 -179.5347 -179.8662 -0.1412 -0.1747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,5,4,12,13,15,16,9,8,14,7,6,17,10,11,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37OOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s9;s2s8;s7;s7;s10s11;s12;s13;s3s15s16;s1;s2;s4;s4;s5;s5;s8;s9;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773443 0.000000 10.866403 10.901640 0.000000 4.886851 4.886730 6.426613 0.000000 5.606589 5.606198 5.641856 1.541785 0.000000 3.645098 3.644864 7.901889 1.509408 2.547083 0.000000 6.938532 6.952939 4.150753 2.544513 1.491104 3.884000 0.000000 4.150816 2.386841 8.665771 2.499982 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10.568419 4.342120 0.000000 2.133988 6.365790 10.450904 5.015572 5.817746 4.222539 6.895450 5.180576 2.871332 2.779998 5.115173 8.151356 6.919532 4.087615 9.233942 8.154336 9.230131 1.107957 7.537869 5.886224 4.600591 6.433921 5.279924 6.203169 2.370906 8.420915 6.142269 4.535133 10.204521 8.435056 0.000000 2.134001 6.372709 10.174523 4.999019 5.327104 4.224454 6.472605 5.184800 2.871225 2.780064 5.119563 7.795642 6.498479 4.090018 8.920677 7.799353 8.917325 1.108032 7.547194 6.031628 4.783606 5.835066 4.528905 6.210279 2.373037 8.075164 5.662500 4.539145 9.920023 8.091213 1.808478 0.000000 2.046688 6.788656 11.818712 6.356058 6.928955 5.366914 8.121934 6.108777 3.957205 3.330026 5.706477 9.405943 8.177432 4.420167 10.551601 9.459902 10.570825 1.099853 8.121927 7.286779 6.115639 7.387579 6.230916 7.193775 3.671249 9.621786 7.346012 4.502593 11.530032 9.725072 1.804666 1.804633 0.000000 6.788552 2.046585 11.908015 6.357075 6.936308 5.366933 8.137214 3.957229 6.108706 5.706511 3.330080 8.207386 9.416475 4.420084 9.497639 10.567356 10.600168 8.122050 1.099869 6.115413 7.285549 6.244148 7.388751 3.671392 7.193672 7.385811 9.621021 4.502452 9.748733 11.547917 8.378216 8.388367 8.830228 0.000000 6.373115 2.133932 10.263783 5.000360 5.335506 4.224784 6.489218 2.871295 5.185238 5.120106 2.780281 6.527139 7.809896 4.090333 7.835304 8.939833 8.947305 7.547713 1.108076 4.782346 6.031532 4.542482 5.838273 2.372796 6.210766 5.698998 8.080128 4.539404 8.110732 9.942046 7.803007 7.600166 8.388752 1.804649 0.000000 6.364922 2.133844 10.537463 5.016309 5.824932 4.222067 6.910650 2.871072 5.179819 5.114491 2.779637 6.951257 8.160249 4.086922 8.192913 9.248203 9.258835 7.537336 1.107997 4.600883 5.883894 5.292573 6.435060 2.371239 6.202332 6.185830 8.417763 4.534422 8.461249 10.219311 7.579925 7.802031 8.377601 1.804699 1.808491 0.000000 11.720973 11.399902 0.989402 6.945440 6.230777 8.436689 4.728265 9.107572 9.316049 10.685380 10.505706 3.943356 4.420688 11.230995 2.543152 3.244825 1.987903 11.510397 11.000759 6.651488 6.859599 6.597263 6.813303 8.659371 9.042841 4.662453 5.374461 12.311534 2.386329 3.567781 11.160256 10.901178 12.541422 11.978031 10.341492 10.615613 0.000000 0.6252001 0.1398831 0.1160278 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9496 LenP2D= 30194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.79D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -844.701010422053 -844.815295483183 -0.114285061130 -845.002856522568 -0.187561039385 -845.011431478863 -0.008574956294 -845.026630354140 -0.015198875278 -845.027472140526 -0.000841786386 -845.027484386049 -0.000012245523 -845.027491744043 -0.000007357994 -845.027399438257 0.000092305786 -845.027399819839 -0.000000381582 -845.027399895073 -0.000000075234 -845.027400143921 -0.000000248848 -845.027400152484 -0.000000008563 -845.027400152758 -0.000000000274 -845.027400152833 -0.000000000075 -845.027400152849 -0.000000000016 -845.027400153 16 8.422023593067e+02 -4.603390855518e+03 1.599906772799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023170. IVT= 175016 IEndB= 175016 NGot= 2818572288 MDV= 2489397547 LenX= 2489397547 LenY= 2489346030 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.61988053e-01 -6.22089393e-01 1.62712311e-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 31 32 33 34 35 36 37 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 1 1 1 1 0.034210994 0.007848026 -0.006377730 0.034429274 -0.007558880 -0.006407532 -0.029020085 0.016603873 0.004792384 0.000887852 0.000187634 0.005392393 0.009023260 -0.000184351 -0.008752191 -0.021045950 -0.000196969 0.005434871 0.015746249 -0.001117706 -0.002863657 -0.011760747 -0.005155278 0.001487424 -0.011936568 0.004879022 0.001504133 -0.014107457 -0.006595070 0.001953775 -0.014303537 0.006539582 0.001951092 -0.004499720 -0.006386967 0.001714145 -0.006597760 0.004217217 0.002097917 0.022878775 0.000211635 -0.004224868 0.005154588 -0.012079171 -0.000259594 -0.004796975 0.016688569 0.001206267 0.015375115 -0.002163977 -0.002527144 0.004503757 0.019123196 -0.000804023 0.004893960 -0.019032654 -0.000857057 -0.003296934 -0.006008514 0.001009067 -0.003437066 0.005948655 0.000914492 0.003915055 -0.005723603 -0.000895591 0.003938446 0.005682338 -0.000867966 -0.000394581 -0.005609984 0.000697465 -0.000505463 0.005564136 0.000710914 0.004271797 -0.004675563 -0.001254515 0.003794021 0.004721826 -0.001242286 0.004629190 0.000030561 -0.000705751 -0.005635685 -0.006762416 0.000830672 -0.005649775 0.003182828 0.000771279 -0.007524759 -0.000300806 0.005362848 -0.008999890 -0.000328121 -0.002284654 0.006381041 0.001215377 -0.001230732 0.006387036 -0.001099373 -0.001230998 -0.009033546 0.000207390 -0.002295407 -0.007555323 0.000185310 0.005388979 -0.010318588 -0.012057771 0.001861577 0.034429274 0.008895299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.048281794502 -845.048323635358 -0.000041840856 -845.048316463030 0.000007172328 -845.048330266754 -0.000013803724 -845.048313525657 0.000016741097 -845.048313941956 -0.000000416299 -845.048313874488 0.000000067468 -845.048314111315 -0.000000236827 -845.048314116852 -0.000000005537 -845.048314117218 -0.000000000366 -845.048314117252 -0.000000000035 -845.048314117256 -0.000000000004 -845.048314117 12 8.408405619027e+02 -4.551565853797e+03 1.574928543061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023170. IVT= 175016 IEndB= 175016 NGot= 2818572288 MDV= 2489397547 LenX= 2489397547 LenY= 2489346030 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792723 -18.786720 -18.786514 -9.967978 -9.959975 -9.959896 -9.947674 -9.947228 -9.914352 -9.911129 -9.910107 -9.908970 -9.906842 -9.904120 -9.900490 -9.900152 -9.895089 -9.894936 -9.890275 -0.969480 -0.963021 -0.961372 -0.780061 -0.772941 -0.721790 -0.689726 -0.679967 -0.679792 -0.648803 -0.634994 -0.619148 -0.582371 -0.561854 -0.532778 -0.527170 -0.517229 -0.493540 -0.474757 -0.448261 -0.434048 -0.433156 -0.432963 -0.420393 -0.409946 -0.406600 -0.395054 -0.386585 -0.380097 -0.374651 -0.368854 -0.357897 -0.355474 -0.348662 -0.338439 -0.331189 -0.328696 -0.323277 -0.307903 -0.299524 -0.292439 -0.290836 -0.283494 -0.278615 -0.269659 -0.248542 -0.229018 -0.194868 -0.187909 -0.186662 -0.041072 -0.034236 -0.020650 -0.013629 0.031015 0.043739 0.053416 0.080954 0.081878 0.091163 0.092545 0.096917 0.108903 0.110284 0.119741 0.124757 0.137686 0.147899 0.152963 0.155494 0.157721 0.163972 0.170349 0.170671 0.171976 0.174200 0.175179 0.181813 0.188211 0.201922 0.208186 0.216371 0.222881 0.231700 0.235753 0.243213 0.247946 0.255381 0.258474 0.273810 0.284971 0.290227 0.298378 0.300302 0.304637 0.310210 0.312396 0.321511 0.324779 0.328560 0.336461 0.343883 0.347515 0.353397 0.362908 0.366784 0.371268 0.375762 0.391040 0.393232 0.399487 0.400325 0.411080 0.413655 0.419331 0.428833 0.439127 0.439642 0.444891 0.450014 0.452800 0.466119 0.466770 0.470463 0.489868 0.505136 0.514898 0.535214 0.539144 0.575360 0.578672 0.599651 0.613139 0.617703 0.627157 0.652432 0.658947 0.667106 0.695097 0.697196 0.706108 0.716424 0.740345 0.753667 0.773186 0.785203 0.801123 0.805883 0.812441 0.821085 0.860693 0.861783 0.883658 0.913079 0.918408 0.927053 0.934833 0.955521 0.966972 0.977914 1.012227 1.037609 1.046894 1.050575 1.053052 1.058474 1.060133 1.081006 1.088197 1.092675 1.101080 1.131282 1.141048 1.167784 1.175648 1.210444 1.219701 1.270484 1.277229 1.318611 1.333263 1.369701 1.408942 1.449936 1.506615 1.716027 1.761679 1.829740 22.270520 22.345185 22.513679 22.517820 22.519888 22.549880 22.563384 22.573050 22.621511 22.679784 22.683324 22.695332 22.711115 22.712576 22.777563 22.802816 41.517869 41.551353 41.579268 29.117030 29.116503 29.116509 15.957533 15.956961 15.956999 15.958378 15.958375 15.955326 15.954898 15.955529 15.955152 15.955107 15.954747 15.956874 15.956472 15.953255 15.953685 15.953105 2.582029 2.526835 2.549608 1.512616 1.561822 1.501475 1.650584 1.634129 1.706312 1.630843 1.607271 1.677067 1.566975 1.460225 1.631807 1.675121 1.486170 1.450644 1.437155 1.315490 1.307219 1.420905 1.429719 1.374986 1.153942 1.155170 1.301685 1.331557 1.212998 1.275258 1.283828 1.293121 1.370743 1.235527 1.431947 1.482561 1.265789 1.651209 1.543697 1.610118 1.564036 1.529212 1.520951 2.106948 2.018894 1.599736 1.133451 1.689537 1.663217 1.655707 1.365158 1.519717 1.599787 1.741962 1.465311 2.000759 1.785071 1.079591 1.240461 1.566843 1.152363 1.228288 1.453799 1.518899 1.388681 1.292714 1.553587 1.373519 1.366528 1.334760 1.218314 1.313996 1.309186 1.252284 1.232359 1.614332 1.661969 1.402188 1.676818 1.484360 1.676103 1.717965 1.495917 1.101540 1.096905 1.333574 1.436707 1.176002 1.211704 1.556220 1.700070 1.604200 1.861579 1.686267 1.279618 1.438837 1.275040 1.534436 1.714790 1.352522 1.842248 1.609460 1.641518 2.276669 1.770056 1.525894 1.796305 1.705739 1.676345 2.135748 1.518577 1.622168 1.756658 1.728011 2.466728 2.395878 1.847323 1.847896 2.610547 1.978893 2.091341 1.894388 1.623218 1.649786 1.846213 1.929503 1.782913 2.171508 2.058759 2.061835 2.555401 2.646569 3.161020 2.092082 3.470788 2.248269 2.002038 1.960795 2.178729 2.587307 2.593797 2.430416 2.309440 2.279668 2.631379 2.570214 2.316810 2.449686 2.513983 2.727652 2.881305 3.023936 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13233 0.85936 0.94514 0.90360 1.16933 0.95136 1.30839 0.38293 0.14102 0.47798 1.13233 0.85936 0.94514 0.90361 1.16901 0.95156 1.30850 0.38319 0.14069 0.47799 1.13231 0.85944 0.94863 0.89927 1.02386 1.12104 1.30801 0.28631 0.33140 0.52576 1.17428 0.81409 0.72230 0.71229 0.85869 0.93660 0.87149 0.08748 0.27174 0.13617 1.17428 0.81412 0.72201 0.70538 0.85935 0.93669 0.87078 0.08116 0.29527 0.13506 1.17442 0.81388 0.75555 0.41145 0.89977 0.91409 0.75676 -0.18786 -0.30681 0.17545 1.17439 0.81400 0.75325 0.39822 0.89747 0.90720 0.77910 -0.15509 -0.28551 0.18998 1.17426 0.81403 0.73831 0.57010 0.89400 0.92667 0.83358 0.15348 0.18188 0.30256 1.17426 0.81403 0.73832 0.57058 0.89428 0.92666 0.83336 0.15482 0.17970 0.30198 1.17448 0.81398 0.77652 0.30656 0.90289 0.81541 0.80688 -0.05407 -0.10773 0.19584 1.17448 0.81398 0.77651 0.30662 0.90009 0.81796 0.80710 -0.05218 -0.10965 0.19588 1.17440 0.81404 0.75203 0.54778 0.90843 0.93130 0.76859 0.09064 0.15125 0.24723 1.17440 0.81405 0.75205 0.55029 0.91295 0.93008 0.76499 0.09032 0.14498 0.24979 1.17425 0.81409 0.74106 0.58449 0.93789 0.89073 0.82798 0.18551 0.10929 0.24949 1.17433 0.81416 0.74422 0.53163 0.91529 0.90696 0.81122 0.12036 0.09396 0.27456 1.17434 0.81413 0.74954 0.53802 0.91805 0.91992 0.79016 0.07589 0.12358 0.24456 1.17448 0.81406 0.77562 0.32370 0.75452 0.96286 0.80601 -0.00614 -0.07492 0.19252 1.17435 0.81432 0.74809 0.68526 0.92649 0.74714 0.96154 0.19191 0.09886 0.18829 1.17435 0.81432 0.74807 0.68507 0.92960 0.74436 0.96122 0.19408 0.09704 0.18811 0.51365 0.26786 0.51356 0.26645 0.51344 0.26317 0.51326 0.26241 0.51575 0.24024 0.51569 0.23966 0.51627 0.25375 0.51624 0.25192 0.50715 0.21939 0.51358 0.27028 0.51154 0.24014 0.51193 0.26831 0.51207 0.26968 0.51320 0.24236 0.51321 0.24236 0.51211 0.27011 0.51195 0.26859 0.48526 0.16278 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 34 35 36 37 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 H H H H -0.271444 -0.271395 -0.436010 -0.585136 -0.594103 0.593309 0.526993 -0.588875 -0.587994 0.369237 0.369186 -0.385699 -0.383895 -0.514790 -0.386690 -0.348186 0.277283 -0.536246 -0.536222 0.218488 0.219996 0.223390 0.224335 0.244005 0.244646 0.229974 0.231839 0.273464 0.216141 0.248323 0.219752 0.218244 0.244441 0.244428 0.217785 0.219460 0.351965 0.00000 -8.39184707e-01 -6.20631862e-01 1.64610631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1330 -1.5775 0.4184 2.6857 -127.0234 -85.4598 -118.5973 11.9430 -0.4458 -0.8797 -16.6632 24.9004 -8.2371 11.9430 -0.4458 -0.8797 -108.3229 2.2771 -1.2755 26.3561 -90.9180 12.5732 6.9049 0.4194 2.1907 6.2885 -9118.1066 -1759.3977 -230.7991 652.6495 -64.9945 -9.1001 -0.2149 2.2919 -0.3109 -1562.6859 -1649.0934 -406.1519 -46.8813 5.1805 -1.1673 0 -845.0483141 4.578E-9 9.196E-5 -12.3887182,18.512805,-6.1240868,8.879322,-0.3314227,-0.6540373 C01 [X(C16H18O3)] -0.8391847 -0.6206319 0.1646106 @ 0.000048013 -0.000138176 -0.000029760 0.000045435 0.000133606 -0.000037570 0.000048432 -0.000097260 -0.000003145 0.000169365 0.000012802 0.000029775 -0.000217936 0.000032195 -0.000024080 -0.000150855 0.000011115 0.000023254 -0.000038337 -0.000160804 0.000029912 0.000127052 -0.000168791 -0.000021451 0.000123585 0.000162209 -0.000027512 0.000019607 -0.000052572 0.000004281 0.000019870 0.000053729 0.000007263 0.000252617 -0.000074511 -0.000088440 0.000016698 0.000183863 0.000009256 -0.000080667 -0.000000380 0.000037767 -0.000188175 0.000057392 0.000048315 0.000007102 -0.000066187 0.000001768 -0.000107394 0.000054965 0.000020728 -0.000371330 0.000134183 0.000076134 -0.000365112 -0.000135904 0.000079337 -0.000004946 -0.000008033 0.000032419 -0.000002629 0.000003895 0.000040220 0.000027329 -0.000012470 -0.000021889 0.000038366 -0.000000245 -0.000055137 -0.000071422 0.000014939 0.000002239 -0.000073741 -0.000012865 0.000002679 -0.000023146 0.000011348 0.000017842 -0.000011211 -0.000029502 0.000012868 0.000016879 -0.000000228 -0.000013111 0.000035666 -0.000045695 -0.000007025 -0.000014229 0.000038866 0.000006531 0.000137970 -0.000026854 -0.000042003 0.000142824 -0.000022031 -0.000018479 0.000043579 0.000117505 -0.000010699 0.000046075 -0.000117000 -0.000010291 0.000141776 0.000024129 -0.000020359 0.000137056 0.000027936 -0.000043878 0.000075834 0.000094831 -0.000007759 240.16939999999988 AuxInfo=1/0/N:18,19,5,4,12,13,15,16,9,8,14,7,6,17,10,11,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37OOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s9;s2s8;s7;s7;s10s11;s12;s13;s3s15s16;s1;s2;s4;s4;s5;s5;s8;s9;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000146634 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,5,4,12,13,15,16,9,8,14,7,6,17,10,11,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37OOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s9;s2s8;s7;s7;s10s11;s12;s13;s3s15s16;s1;s2;s4;s4;s5;s5;s8;s9;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26696.inp" -scrdir="/scratch/" chk=000146634-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146634 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 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 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 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 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 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| 0.000368 0.000092 0.031697 0.008976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.963098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.7484326956 226 528 226 69 69 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 37 37 37 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,5,4,12,13,15,16,9,8,14,7,6,17,10,11,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37OOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s9;s2s8;s7;s7;s10s11;s12;s13;s3s15s16;s1;s2;s4;s4;s5;s5;s8;s9;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744658 0.000000 11.115917 11.166970 0.000000 5.040615 5.041409 6.504909 0.000000 5.733299 5.737931 5.775722 1.564754 0.000000 3.767046 3.767182 8.001083 1.522073 2.564632 0.000000 7.104851 7.114132 4.255939 2.563758 1.520517 3.915400 0.000000 4.227371 2.496893 8.799158 2.545151 3.395400 1.416036 4.738564 0.000000 2.496719 4.227418 8.765878 2.544519 3.391645 1.416028 4.731614 2.452616 0.000000 1.405693 3.676360 10.153591 3.845583 4.622827 2.449961 6.047132 2.824582 1.418851 0.000000 3.676211 1.405874 10.182148 3.845991 4.625607 2.449921 6.052578 1.418905 2.824451 2.431966 0.000000 8.237626 7.517574 3.753566 3.411868 2.558971 4.758816 1.417406 5.277323 5.806632 7.068866 6.644707 0.000000 7.495844 8.240124 3.699638 3.406641 2.560873 4.751331 1.420391 5.806978 5.260171 6.628474 7.066682 2.429839 0.000000 2.373839 2.373858 10.801252 4.363177 5.139100 2.841634 6.618156 2.460937 2.460885 1.410541 1.410450 7.437476 7.428040 0.000000 9.506050 8.888732 2.481161 4.645152 3.863598 6.072952 2.468766 6.639408 7.067853 8.379409 8.024461 1.412478 2.817708 8.807833 0.000000 8.862418 9.510973 2.404035 4.639824 3.863678 6.065093 2.470666 7.069592 6.619844 8.005525 8.378199 2.821347 1.409228 8.797389 2.452523 0.000000 9.779020 9.796015 1.408508 5.146236 4.368780 6.626382 2.848749 7.424151 7.412770 8.787075 8.796649 2.442281 2.437286 9.411074 1.415339 1.413585 0.000000 1.462788 6.077511 10.811513 5.256496 5.861372 4.299628 7.062099 5.128966 2.884306 2.453722 4.884253 8.329327 7.171636 3.715095 9.484902 8.474212 9.544051 0.000000 6.077274 1.462593 10.892594 5.257496 5.868516 4.299594 7.076645 2.884272 5.128817 4.884179 2.453658 7.200326 8.338857 3.714884 8.509614 9.499053 9.571032 7.333560 0.000000 5.863531 5.093896 6.343550 1.106770 2.183112 2.171580 2.780597 2.695375 3.409553 4.589719 4.091706 3.172341 3.786973 4.871204 4.343103 4.813396 5.038644 6.192781 5.031166 0.000000 5.093547 5.862638 6.312346 1.106736 2.182742 2.171313 2.775659 3.408820 2.695368 4.091346 4.588826 3.786223 3.158947 4.870505 4.810547 4.328176 5.029056 5.031404 6.191605 1.776692 0.000000 5.991318 5.245761 6.272734 2.182400 1.106633 2.779228 2.171572 3.151256 3.776683 4.793280 4.321998 2.717164 3.423469 5.028000 4.109459 4.610168 4.878887 6.343027 5.223763 2.523603 3.086790 0.000000 5.234512 5.989205 6.247736 2.181713 1.106616 2.774707 2.170458 3.774752 3.142036 4.312597 4.789423 3.418291 2.719099 5.021011 4.606091 4.107696 4.875368 5.210759 6.344076 3.086567 2.525373 1.775530 0.000000 5.321717 2.785257 8.462483 2.737022 3.458464 2.172181 4.604624 1.094487 3.439162 3.919010 2.194987 4.847331 5.826860 3.456621 6.176242 6.976721 7.121770 6.199194 2.577784 2.479046 3.720824 3.024419 4.100594 0.000000 2.784982 5.321722 8.401274 2.735993 3.451996 2.172153 4.592028 3.439134 1.094448 2.194816 3.918840 5.819333 4.822745 3.456509 6.965963 6.147798 7.100840 2.577634 6.199024 3.721611 2.479634 4.099310 3.013577 4.334098 0.000000 8.257420 6.910132 4.644589 3.489660 2.764028 4.642903 2.177153 4.863514 5.849748 6.995329 6.201488 1.097142 3.427900 7.154554 2.169521 3.918439 3.432493 8.538904 6.428785 3.056440 4.125118 2.515883 3.744959 4.253962 6.063648 0.000000 6.877838 8.248867 4.568270 3.478179 2.764586 4.626605 2.179087 5.840410 4.836560 6.174762 6.982561 3.426990 1.097231 7.134348 3.914890 2.165578 3.427257 6.389913 8.537448 4.119021 3.036879 3.749449 2.518907 6.061614 4.219407 4.339203 0.000000 2.577540 2.577473 11.883536 5.455578 6.192365 3.934054 7.684768 3.451258 3.451214 2.178228 2.178154 8.496260 8.486430 1.092426 9.875949 9.864905 10.490371 4.037141 4.036869 5.944024 5.943267 6.028696 6.021428 4.361784 4.361675 8.178630 8.157704 0.000000 10.389989 9.358643 2.746758 5.454846 4.739825 6.836354 3.460118 7.237941 7.932174 9.204551 8.618687 2.181837 3.915870 9.516575 1.098183 3.449194 2.186456 10.452691 8.819248 4.992196 5.707617 4.812909 5.556433 6.636926 7.915820 2.498288 5.013045 10.570047 0.000000 9.345030 10.400208 2.595869 5.458190 4.750661 6.837714 3.468056 7.940162 7.230444 8.611258 9.210367 3.915209 2.191189 9.515548 3.435696 1.094023 2.165958 8.797916 10.469382 5.714307 4.987902 5.568908 4.827399 7.929913 6.622520 5.012232 2.515806 10.568419 4.342119 0.000000 2.133988 6.365790 10.450904 5.015572 5.817745 4.222540 6.895450 5.180576 2.871332 2.779997 5.115173 8.151356 6.919532 4.087615 9.233943 8.154337 9.230131 1.107957 7.537869 5.886224 4.600592 6.433920 5.279924 6.203169 2.370906 8.420916 6.142269 4.535133 10.204522 8.435057 0.000000 2.134000 6.372708 10.174523 4.999019 5.327103 4.224454 6.472605 5.184800 2.871225 2.780063 5.119563 7.795642 6.498479 4.090018 8.920678 7.799354 8.917326 1.108032 7.547194 6.031628 4.783606 5.835066 4.528905 6.210279 2.373037 8.075164 5.662501 4.539145 9.920023 8.091213 1.808478 0.000000 2.046688 6.788655 11.818711 6.356057 6.928954 5.366914 8.121933 6.108777 3.957204 3.330026 5.706476 9.405942 8.177431 4.420167 10.551601 9.459902 10.570825 1.099852 8.121928 7.286779 6.115639 7.387578 6.230916 7.193775 3.671249 9.621786 7.346012 4.502593 11.530032 9.725072 1.804665 1.804632 0.000000 6.788552 2.046585 11.908015 6.357075 6.936308 5.366933 8.137213 3.957229 6.108706 5.706511 3.330079 8.207386 9.416475 4.420083 9.497639 10.567356 10.600168 8.122050 1.099868 6.115412 7.285549 6.244148 7.388751 3.671392 7.193672 7.385811 9.621021 4.502452 9.748733 11.547917 8.378215 8.388367 8.830228 0.000000 6.373115 2.133932 10.263783 5.000361 5.335507 4.224784 6.489218 2.871295 5.185238 5.120106 2.780281 6.527139 7.809896 4.090333 7.835304 8.939834 8.947306 7.547713 1.108076 4.782346 6.031533 4.542482 5.838273 2.372797 6.210766 5.698999 8.080128 4.539404 8.110733 9.942046 7.803007 7.600166 8.388752 1.804649 0.000000 6.364921 2.133844 10.537464 5.016309 5.824933 4.222067 6.910650 2.871072 5.179819 5.114491 2.779638 6.951257 8.160250 4.086922 8.192914 9.248204 9.258836 7.537336 1.107997 4.600883 5.883894 5.292573 6.435061 2.371240 6.202333 6.185831 8.417763 4.534422 8.461250 10.219312 7.579925 7.802031 8.377601 1.804699 1.808492 0.000000 11.720972 11.399902 0.989402 6.945441 6.230777 8.436690 4.728266 9.107572 9.316049 10.685380 10.505706 3.943355 4.420689 11.230995 2.543151 3.244825 1.987903 11.510398 11.000760 6.651489 6.859599 6.597263 6.813303 8.659371 9.042841 4.662453 5.374461 12.311534 2.386329 3.567781 11.160257 10.901179 12.541422 11.978030 10.341492 10.615613 0.000000 C16H18O3 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,5,4,12,13,15,16,9,8,14,7,6,17,10,11,3,1,2/E:(1,2)(5,6)(7,8)(9,10)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37OOOCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s9;s2s8;s7;s7;s10s11;s12;s13;s3s15s16;s1;s2;s4;s4;s5;s5;s8;s9;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6252002 0.1398831 0.1160278 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= 11325 NPrTT= 57744 LenC2= 9496 LenP2D= 30194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.79D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -844.750940631754 -844.851075399088 -0.100134767334 -845.025812184324 -0.174736785236 -845.035301413152 -0.009489228828 -845.047032223238 -0.011730810085 -845.048306502997 -0.001274279760 -845.048326879307 -0.000020376310 -845.048334303787 -0.000007424480 -845.048309063858 0.000025239929 -845.048309439939 -0.000000376082 -845.048309457360 -0.000000017420 -845.048309689130 -0.000000231770 -845.048309695640 -0.000000006510 -845.048309695934 -0.000000000294 -845.048309696034 -0.000000000100 -845.048309695997 0.000000000037 -845.048309696 16 8.408405783962e+02 -4.551565885889e+03 1.574928565101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859116. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 4.39D+02 1.06D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.27D+02 2.14D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 5.60D-01 8.11D-02. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 3.65D-04 1.77D-03. 72 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 5.72D-08 2.06D-05. 8 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 8.14D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.70D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 526 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.737 2.065 216.498 -16.035 -0.122 96.312 424.186 0.711 417.661 -46.166 0.501 153.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2416S 2017-07-20T17:21:49.000+02:00 -18.79272 -18.78672 -18.78651 -9.96798 -9.95997 -9.95990 -9.94767 -9.94723 -9.91435 -9.91113 -9.91011 -9.90897 -9.90684 -9.90412 -9.90049 -9.90015 -9.89509 -9.89494 -9.89027 -0.96948 -0.96302 -0.96137 -0.78006 -0.77294 -0.72179 -0.68973 -0.67997 -0.67979 -0.64880 -0.63499 -0.61915 -0.58237 -0.56185 -0.53278 -0.52717 -0.51723 -0.49354 -0.47476 -0.44826 -0.43405 -0.43316 -0.43296 -0.42039 -0.40995 -0.40660 -0.39505 -0.38659 -0.38010 -0.37465 -0.36885 -0.35790 -0.35547 -0.34866 -0.33844 -0.33119 -0.32870 -0.32328 -0.30790 -0.29952 -0.29244 -0.29084 -0.28349 -0.27862 -0.26966 -0.24854 -0.22902 -0.19487 -0.18791 -0.18666 -0.04107 -0.03424 -0.02065 -0.01363 0.03101 0.04374 0.05342 0.08095 0.08188 0.09116 0.09255 0.09692 0.10890 0.11028 0.11974 0.12476 0.13769 0.14790 0.15296 0.15549 0.15772 0.16397 0.17035 0.17067 0.17198 0.17420 0.17518 0.18181 0.18821 0.20192 0.20819 0.21637 0.22288 0.23170 0.23575 0.24321 0.24795 0.25538 0.25848 0.27381 0.28497 0.29023 0.29838 0.30030 0.30464 0.31021 0.31240 0.32151 0.32478 0.32856 0.33646 0.34388 0.34752 0.35339 0.36291 0.36679 0.37127 0.37576 0.39104 0.39323 0.39949 0.40032 0.41108 0.41365 0.41933 0.42883 0.43913 0.43964 0.44489 0.45001 0.45280 0.46612 0.46677 0.47046 0.48987 0.50514 0.51490 0.53521 0.53914 0.57536 0.57867 0.59965 0.61314 0.61770 0.62716 0.65243 0.65895 0.66711 0.69510 0.69720 0.70611 0.71642 0.74035 0.75367 0.77319 0.78521 0.80112 0.80588 0.81244 0.82108 0.86069 0.86178 0.88366 0.91308 0.91841 0.92705 0.93483 0.95552 0.96697 0.97791 1.01223 1.03761 1.04689 1.05058 1.05305 1.05847 1.06013 1.08101 1.08820 1.09267 1.10108 1.13128 1.14105 1.16778 1.17565 1.21044 1.21970 1.27049 1.27723 1.31861 1.33326 1.36970 1.40894 1.44994 1.50661 1.71603 1.76168 1.82974 22.27052 22.34519 22.51368 22.51782 22.51989 22.54988 22.56338 22.57305 22.62151 22.67978 22.68332 22.69533 22.71111 22.71258 22.77756 22.80282 41.51787 41.55135 41.57927 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 34 35 36 37 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 H H H H -0.271444 -0.271396 -0.436009 -0.585141 -0.594110 0.593314 0.527005 -0.588875 -0.587996 0.369249 0.369184 -0.385697 -0.383899 -0.514793 -0.386685 -0.348190 0.277284 -0.536250 -0.536222 0.218487 0.219997 0.223391 0.224335 0.244002 0.244645 0.229972 0.231838 0.273464 0.216138 0.248323 0.219753 0.218245 0.244442 0.244428 0.217784 0.219460 0.351966 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 -0.271444 -0.271396 -0.084044 -0.146657 -0.146384 0.593314 0.527005 -0.344873 -0.343351 0.369249 0.369184 -0.155725 -0.152061 -0.241328 -0.170548 -0.099867 0.277284 0.146190 0.145450 0.00000 -8.42617969e-01 -6.17207302e-01 1.59905363e-01 2.52737004e+02 2.06485856e+00 2.16497631e+02 -1.60345695e+01 -1.21584622e-01 9.63116646e+01 -7.0322 -0.0007 0.0004 0.0005 5.3886 9.6109 17.8184 21.2243 39.8209 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 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|A|A|A|A|A|A|A|A|A|A|A|A 17.3150 20.7953 39.7906 43.1594 69.5092 88.7857 105.2917 156.7701 191.7477 197.6473 209.3302 210.3028 253.5278 263.5472 272.9056 297.6197 350.9173 353.2060 363.4867 370.2824 406.0249 411.6881 470.2686 471.9959 510.7964 546.9832 573.8369 574.0820 606.4347 628.2272 636.4683 691.8378 717.9433 765.7544 786.2882 806.0904 820.7002 836.3817 837.9437 847.2020 863.9213 867.9321 927.3212 950.0803 959.6167 976.2133 991.9291 999.7716 1004.3088 1016.8737 1043.5827 1097.6099 1112.0190 1112.1793 1131.9260 1140.9702 1145.2584 1159.0105 1161.4279 1170.8483 1178.5308 1216.8539 1245.8185 1263.5672 1266.6563 1278.1022 1306.1814 1319.2717 1324.6072 1390.4182 1396.8236 1424.1754 1425.1734 1442.6867 1458.1447 1460.8503 1465.3317 1465.5840 1473.3049 1473.4399 1481.7613 1487.9758 1503.8695 1594.7472 1597.6839 1619.3177 1626.5598 2955.1197 2955.7234 2985.7149 2994.4024 3033.0932 3040.3056 3040.9638 3060.3866 3107.5932 3121.3113 3123.4277 3123.8045 3133.0969 3147.5691 3151.5401 3168.9758 3185.4977 3581.1720 3.9868 4.3296 3.3351 5.6977 2.9815 5.8153 3.5971 4.5575 1.5714 4.1426 2.3883 1.7912 2.4976 2.7394 1.7326 2.7594 4.3640 1.1114 2.9827 5.2615 3.1244 2.9641 6.0967 6.1495 3.0646 4.6064 3.6492 3.4744 4.6807 4.6872 6.7396 2.0052 3.4856 3.3275 1.2104 1.5109 2.2993 1.5356 1.4483 2.4312 1.8187 6.1543 1.4649 4.0603 1.4372 5.8317 1.7538 4.6951 2.9601 4.4458 2.1706 1.4041 1.2597 1.2600 1.9074 1.2387 1.2461 1.4732 1.6681 1.4374 1.1100 2.2355 2.8956 1.2585 1.3621 1.2395 3.9928 1.2721 1.5463 6.1993 7.0858 1.4489 2.7124 1.2122 2.0407 1.9591 1.0510 1.0507 1.1044 1.0526 1.4115 1.0999 2.7601 6.3820 6.4549 6.9160 6.4666 1.0333 1.0334 1.0592 1.0598 1.1012 1.1036 1.1036 1.1049 1.0871 1.0899 1.0988 1.0989 1.0963 1.0904 1.0913 1.0951 1.0926 1.0660 0.0007 0.0011 0.0031 0.0063 0.0085 0.0270 0.0235 0.0660 0.0340 0.0953 0.0617 0.0467 0.0946 0.1121 0.0760 0.1440 0.3166 0.0817 0.2322 0.4250 0.3035 0.2960 0.7944 0.8072 0.4711 0.8120 0.7080 0.6747 1.0142 1.0899 1.6086 0.5655 1.0586 1.1496 0.4409 0.5784 0.9125 0.6329 0.5991 1.0281 0.7998 2.7315 0.7422 2.1594 0.7798 3.2744 1.0167 2.7650 1.7591 2.7085 1.3928 0.9966 0.9178 0.9183 1.4399 0.9501 0.9630 1.1660 1.3258 1.1610 0.9084 1.9503 2.6479 1.1839 1.2876 1.1930 4.0136 1.3045 1.5985 7.0613 8.1456 1.7314 3.2459 1.4866 2.5564 2.4634 1.3296 1.3297 1.4124 1.3464 1.8259 1.4348 3.6779 9.5629 9.7078 10.6849 10.0802 5.3166 5.3190 5.5632 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