Gaussian 09 GINC-KIMIK2025 CBGUSER 000100117 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.15349999999984 0 1 AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25991.inp" -scrdir="/scratch/" chk=000100117.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 000100117 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 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 2 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 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 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 R39 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19 7 14 15 38 14 15 20 39 8 14 33 11 12 13 9 15 21 10 22 23 16 17 24 25 26 27 28 29 30 31 32 18 34 19 35 20 36 20 37 1.4281 1.3682 1.3546 0.981 1.2266 1.2267 1.361 0.9726 1.4447 1.379 1.0157 1.5279 1.5272 1.5281 1.5341 1.5216 1.0968 1.5098 1.0991 1.0984 1.3856 1.3857 1.0962 1.0967 1.0929 1.0961 1.096 1.0948 1.0929 1.0966 1.0964 1.395 1.0862 1.3949 1.0861 1.3949 1.0866 1.3949 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 7 15 20 8 8 14 1 1 1 11 11 12 6 6 6 9 9 15 8 8 8 10 10 22 9 9 16 7 7 7 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 3 2 2 4 10 10 18 10 10 19 16 16 20 17 17 20 5 5 18 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 38 39 14 33 33 11 12 13 12 13 13 9 15 21 15 21 21 10 22 23 22 23 23 16 17 17 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 6 6 4 8 8 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 115.9967 111.9595 108.8882 123.7241 118.3151 117.9278 108.5632 107.5331 108.5585 110.6047 110.8919 110.5828 111.1271 111.1456 108.2558 109.9697 109.9481 106.2605 112.9677 110.0495 110.1335 109.1524 109.3084 104.912 119.3417 119.3137 121.3446 111.0019 110.3768 114.6233 107.7824 107.1803 105.515 110.7476 110.749 111.8907 106.3935 108.4308 108.4333 114.6159 110.4174 110.9284 105.6496 107.0482 107.8295 124.437 109.8344 125.7286 122.1924 114.8384 122.9684 119.325 121.1769 119.4979 119.3255 121.3238 119.3505 120.0027 119.6564 120.3409 120.0044 119.2824 120.7132 119.9606 120.0415 119.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 14 7 7 38 38 39 39 14 14 14 33 33 33 8 8 33 33 1 1 1 12 12 12 13 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 6 6 6 15 15 15 21 21 21 6 6 9 9 21 21 8 8 22 22 23 23 9 9 17 17 9 9 16 16 10 10 34 34 10 10 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 2 2 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 14 14 15 15 20 20 8 8 8 8 8 8 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 12 13 3 6 4 8 18 19 9 15 21 9 15 21 1 3 1 3 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 22 23 10 22 23 10 22 23 2 4 2 4 2 4 16 17 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 5 19 5 19 5 18 5 18 59.9933 179.6905 -60.641 0.0124 -179.9897 -0.1096 -179.784 179.9527 -0.0058 121.2713 -115.9072 0.4341 -60.863 61.9585 178.2998 -179.9955 0.0024 2.1311 -177.871 44.4952 163.9389 -77.1058 -73.2646 46.179 165.1344 163.6749 -76.8814 42.0739 58.8478 -58.9434 179.9501 177.2369 59.4458 -61.6607 -59.5234 -177.3146 61.579 76.1113 -164.7346 -45.2531 -43.0712 76.0828 -164.4356 -166.1444 -46.9903 72.4913 -58.1745 64.1008 179.2869 178.329 -59.3957 55.7904 61.6612 -176.0635 -60.8774 -4.8748 175.4537 118.6109 -61.0606 -122.4352 57.8932 -90.0415 90.0013 147.1824 -32.7749 32.9567 -147.0005 -179.9597 0.1815 -0.0033 -179.8621 179.9599 0.1452 0.0035 -179.8112 -0.0014 -179.9465 179.8598 -0.0853 0.0011 179.9892 179.8195 -0.1924 -179.9526 0.0059 -0.0079 179.9506 179.9527 -0.0057 -0.0352 -179.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11149 LenP2D= 35348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.51D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00287 0.00307 0.00365 0.00407 0.00410 0.00660 0.01368 0.01621 0.01737 0.01967 0.02156 0.02156 0.02158 0.02166 0.02184 0.02206 0.02220 0.02224 0.02265 0.02289 0.02899 0.03672 0.04059 0.04215 0.04549 0.05436 0.05504 0.05537 0.05606 0.05634 0.05703 0.05780 0.05794 0.06408 0.06453 0.07388 0.08318 0.09076 0.12724 0.14881 0.15645 0.15922 0.15996 0.15999 0.16000 0.16000 0.16000 0.16003 0.16007 0.16014 0.16024 0.16045 0.16110 0.16190 0.16529 0.16738 0.17593 0.18535 0.19287 0.21744 0.22085 0.22431 0.22505 0.23530 0.24157 0.24728 0.24955 0.25074 0.25299 0.25737 0.27722 0.29018 0.29967 0.30029 0.30351 0.31046 0.31832 0.33812 0.33873 0.33983 0.34057 0.34082 0.34101 0.34127 0.34137 0.34183 0.34399 0.34708 0.34821 0.35211 0.35231 0.35262 0.35577 0.38703 0.41237 0.42376 0.43085 0.45037 0.46315 0.46679 0.47883 0.49152 0.49729 0.51337 0.52394 0.52901 0.53160 0.55470 0.91471 0.93693 RFO step: Lambda=-7.31957995D-08. 1 2 3 0.00147844 0.00000223 0.00000000 0.00000175 0.00000044 0.00000044 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 R39 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 A64 A65 A66 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.87707 2.64638 2.65449 1.88050 2.38074 2.35820 2.65899 1.86947 2.75313 2.61626 1.92852 2.91391 2.90778 2.91417 2.98094 2.88624 2.08671 2.86722 2.09118 2.09023 2.68422 2.67560 2.08730 2.08911 2.08099 2.08586 2.08574 2.08744 2.08079 2.08917 2.08765 2.65912 2.07293 2.66922 2.07172 2.67240 2.06696 2.67386 2.07501 2.09373 1.91037 1.93445 2.12060 2.09002 2.06847 1.91060 1.77732 1.90815 1.94672 1.96434 1.94718 1.97360 1.96649 1.86988 1.87947 1.88965 1.88146 1.96087 1.88566 1.87049 1.93333 1.93274 1.87745 2.10489 2.11554 2.06250 1.92740 1.91027 1.93532 1.88872 1.90295 1.89834 1.93033 1.93078 1.91801 1.89249 1.89570 1.89571 1.93587 1.90994 1.92600 1.90005 1.90112 1.89008 2.21101 1.89114 2.18102 2.13518 1.95359 2.19215 2.11940 2.08641 2.07738 2.11600 2.08669 2.08049 2.08388 2.12310 2.07620 2.08448 2.09638 2.10232 2.03770 2.14537 2.10010 1.08258 -3.13835 -1.07661 -0.01333 3.13354 -0.02265 -3.09572 3.12994 -0.01690 1.94334 -2.20351 -0.13721 -1.29687 0.83946 2.90576 -3.14034 0.00642 0.09870 -3.03773 0.95127 3.02880 -1.16006 -1.00215 1.07538 -3.11348 3.07702 -1.12863 0.96569 1.04934 -1.04781 -3.14098 3.08556 0.98841 -1.10476 -0.98423 -3.08138 1.10863 1.16258 -3.02402 -0.94588 -0.96457 1.13201 -3.07303 3.11485 -1.07175 1.00640 -1.08814 1.04975 3.06828 3.01087 -1.13443 0.88411 0.98097 3.11886 -1.14579 -0.45573 2.75708 1.73269 -1.33769 -2.51523 0.69758 -1.46502 1.65173 2.70746 -0.45898 0.62590 -2.54053 3.11802 -0.02256 0.00053 -3.14005 -3.11798 0.02509 -0.00065 -3.14075 -0.00133 3.14091 3.13925 -0.00169 0.00156 -3.13703 -3.14151 0.00309 3.13873 0.00225 -0.00349 -3.13998 -3.13852 -0.00236 0.00006 3.13622 0.00009 -0.00006 -0.00003 0.00001 0.00004 0.00007 -0.00001 0.00001 0.00001 0.00005 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00006 0.00000 0.00003 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -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 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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0.00012 -0.00009 0.00018 -0.00009 0.00003 -0.00009 0.00006 0.00010 -0.00001 -0.00006 -0.00002 0.00017 0.00005 -0.00011 -0.00003 -0.00008 0.00009 -0.00001 0.00017 -0.00002 -0.00003 0.00002 0.00001 -0.00015 0.00004 0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00010 0.00009 0.00015 -0.00023 0.00007 0.00002 0.00008 -0.00008 0.00000 -0.00004 -0.00013 0.00017 0.00002 0.00000 -0.00002 -0.00002 0.00006 -0.00004 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00002 0.00003 -0.00005 -0.00043 -0.00032 -0.00024 0.00010 0.00017 0.00004 0.00006 -0.00004 -0.00002 0.00121 0.00125 0.00120 0.00194 0.00198 0.00193 -0.00007 -0.00001 -0.00079 -0.00073 0.00031 0.00042 0.00020 0.00034 0.00045 0.00023 0.00007 0.00019 -0.00003 -0.00024 -0.00028 -0.00027 -0.00019 -0.00023 -0.00022 -0.00007 -0.00011 -0.00010 -0.00088 -0.00118 -0.00100 -0.00077 -0.00106 -0.00089 -0.00101 -0.00130 -0.00113 -0.00026 -0.00025 -0.00020 -0.00029 -0.00027 -0.00023 -0.00036 -0.00035 -0.00030 -0.00411 -0.00407 -0.00416 -0.00412 -0.00402 -0.00398 0.00032 0.00026 0.00034 0.00028 0.00042 0.00036 -0.00006 -0.00005 0.00000 0.00000 0.00004 0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 2.87737 2.64630 2.65451 1.88051 2.38073 2.35822 2.65894 1.86948 2.75313 2.61636 1.92852 2.91386 2.90769 2.91415 2.98084 2.88641 2.08666 2.86733 2.09119 2.09027 2.68425 2.67562 2.08728 2.08916 2.08103 2.08587 2.08575 2.08746 2.08086 2.08921 2.08763 2.65915 2.07294 2.66926 2.07172 2.67242 2.06697 2.67391 2.07503 2.09389 1.91055 1.93455 2.12071 2.09000 2.06844 1.91065 1.77721 1.90799 1.94684 1.96425 1.94735 1.97350 1.96653 1.86979 1.87953 1.88975 1.88145 1.96082 1.88564 1.87066 1.93337 1.93263 1.87742 2.10481 2.11562 2.06249 1.92756 1.91025 1.93529 1.88874 1.90296 1.89819 1.93037 1.93081 1.91800 1.89249 1.89566 1.89569 1.93577 1.91003 1.92615 1.89982 1.90120 1.89010 2.21109 1.89106 2.18102 2.13514 1.95346 2.19232 2.11942 2.08641 2.07736 2.11598 2.08675 2.08045 2.08389 2.12308 2.07622 2.08453 2.09636 2.10229 2.03772 2.14540 2.10006 1.08215 -3.13867 -1.07685 -0.01322 3.13371 -0.02262 -3.09566 3.12991 -0.01692 1.94455 -2.20226 -0.13601 -1.29493 0.84144 2.90769 -3.14041 0.00641 0.09791 -3.03846 0.95157 3.02922 -1.15986 -1.00181 1.07583 -3.11325 3.07710 -1.12845 0.96566 1.04910 -1.04808 -3.14125 3.08537 0.98819 -1.10498 -0.98430 -3.08149 1.10853 1.16170 -3.02520 -0.94688 -0.96534 1.13095 -3.07392 3.11385 -1.07305 1.00527 -1.08840 1.04950 3.06808 3.01058 -1.13470 0.88388 0.98061 3.11851 -1.14609 -0.45983 2.75301 1.72853 -1.34181 -2.51925 0.69360 -1.46471 1.65198 2.70780 -0.45870 0.62632 -2.54017 3.11797 -0.02261 0.00053 -3.14005 -3.11794 0.02515 -0.00066 -3.14076 -0.00132 3.14090 3.13926 -0.00170 0.00158 -3.13703 -3.14151 0.00307 3.13873 0.00223 -0.00347 -3.13997 -3.13853 -0.00236 0.00006 3.13624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.007225 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.724258e-07 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 R39 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19 7 14 15 38 14 15 20 39 8 14 33 11 12 13 9 15 21 10 22 23 16 17 24 25 26 27 28 29 30 31 32 18 34 19 35 20 36 20 37 1.5225 1.4004 1.4047 0.9951 1.2598 1.2479 1.4071 0.9893 1.4569 1.3845 1.0205 1.542 1.5387 1.5421 1.5774 1.5273 1.1042 1.5173 1.1066 1.1061 1.4204 1.4159 1.1046 1.1055 1.1012 1.1038 1.1037 1.1046 1.1011 1.1055 1.1047 1.4071 1.0969 1.4125 1.0963 1.4142 1.0938 1.4149 1.098 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 15 20 8 8 14 1 1 1 11 11 12 6 6 6 9 9 15 8 8 8 10 10 22 9 9 16 7 7 7 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 3 2 2 4 10 10 18 10 10 19 16 16 20 17 17 20 5 5 18 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 38 39 14 33 33 11 12 13 12 13 13 9 15 21 15 21 21 10 22 23 22 23 23 16 17 17 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 6 6 4 8 8 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 119.9616 109.4564 110.8357 121.5015 119.7491 118.5146 109.4696 101.8329 109.329 111.5388 112.5486 111.565 113.0788 112.6718 107.1363 107.6855 108.2691 107.7995 112.3499 108.0401 107.1712 110.7715 110.7381 107.57 120.6013 121.2112 118.1726 110.4317 109.4503 110.8856 108.2156 109.0312 108.7672 110.5996 110.6256 109.8937 108.432 108.6155 108.6163 110.9173 109.4312 110.3517 108.8651 108.9262 108.2936 126.6818 108.3542 124.9632 122.3366 111.9326 125.6011 121.4325 119.5424 119.0251 121.2381 119.5587 119.2032 119.3976 121.6448 118.9576 119.4321 120.1136 120.4541 116.7518 122.9205 120.3271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 14 14 14 7 7 38 38 39 39 14 14 14 33 33 33 8 8 33 33 1 1 1 12 12 12 13 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 6 6 6 15 15 15 21 21 21 6 6 9 9 21 21 8 8 22 22 23 23 9 9 17 17 9 9 16 16 10 10 34 34 10 10 35 35 16 16 36 36 17 17 37 1 1 1 1 1 2 2 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 14 14 15 15 20 20 8 8 8 8 8 8 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 12 13 3 6 4 8 18 19 9 15 21 9 15 21 1 3 1 3 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 22 23 10 22 23 10 22 23 2 4 2 4 2 4 16 17 16 17 16 17 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 5 19 5 19 5 18 5 62.027 -179.8141 -61.6852 -0.7636 179.5387 -1.2978 -177.3714 179.3325 -0.9684 111.3455 -126.2517 -7.8613 -74.3054 48.0975 166.4879 -179.9281 0.3678 5.6551 -174.0491 54.5035 173.5372 -66.4668 -57.4192 61.6146 -178.3894 176.3005 -64.6658 55.3302 60.1227 -60.0349 -179.9648 176.7895 56.6319 -63.298 -56.3925 -176.5501 63.52 66.611 -173.2637 -54.1948 -55.2657 64.8596 -176.0715 178.468 -61.4067 57.6623 -62.3458 60.1461 175.7997 172.5101 -64.998 50.6556 56.2054 178.6972 -65.6491 -26.1112 157.9692 99.2758 -76.6438 -144.1122 39.9681 -83.9396 94.637 155.1258 -26.2975 35.8617 -145.5616 178.6496 -1.2924 0.0305 -179.9115 -178.6472 1.4378 -0.037 -179.952 -0.0765 179.9608 179.8658 -0.0969 0.0895 -179.7384 -179.9952 0.1769 179.836 0.1288 -0.2002 -179.9075 -179.8238 -0.1352 0.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 262.15349999999984 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5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S 1.13223 0.85942 0.93813 0.88715 1.20637 1.07871 1.19313 0.38577 0.24143 0.37515 1.13228 0.85945 0.95254 0.85858 1.10438 1.16336 1.21259 0.30599 0.35740 0.44340 1.13243 0.85925 0.96697 0.84356 1.14009 1.23380 1.04682 0.41122 0.42207 0.22160 1.13248 0.85919 0.97468 0.84099 1.19705 1.12789 1.07245 0.40977 0.25115 0.35514 1.13223 0.85949 0.94710 0.88118 1.25282 1.05433 1.17882 0.46739 0.26543 0.37164 1.15904 0.83122 0.81465 0.71315 1.14370 1.01922 0.98696 0.37132 0.19460 0.15857 1.17445 0.81402 0.75448 0.39531 0.87493 0.76591 0.88204 -0.00155 -0.01115 -0.01434 1.17428 0.81404 0.73640 0.56980 0.86970 0.80918 0.95606 0.03783 0.01285 0.18803 1.17422 0.81409 0.72191 0.70709 0.85888 0.91309 0.92609 0.11146 0.16960 0.25113 1.17430 0.81395 0.75351 0.34990 0.84314 0.88325 0.90080 0.04972 -0.13757 -0.19896 1.17419 0.81427 0.72516 0.69275 0.89557 0.92125 0.92068 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0.51931 0.26099 0.47587 0.13650 0.49385 0.15271 1.1990 1.0477 -4.0150 4.3192 -116.9378 -112.8045 -116.2020 -4.3575 0.5627 0.0832 -1.6230 2.5103 -0.8873 -4.3575 0.5627 0.0832 36.7170 34.5244 -7.4116 24.7288 -21.9767 -10.6888 -24.3686 -11.2959 -50.7617 35.6944 -4607.4206 -3493.7088 -607.1625 -72.9251 27.6925 -275.2214 104.7773 -22.8893 -1.8892 -1100.7593 -814.9455 -653.7438 -71.4401 38.6580 -47.9712 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 0 0 262.15349999999984 AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.511919 0.000000 2.378270 4.671495 0.000000 5.740003 2.325013 4.846635 0.000000 6.723953 8.743806 5.883397 8.593110 0.000000 2.258073 2.681415 2.345835 3.645785 6.499500 0.000000 1.522482 5.958950 2.929697 7.055491 6.975950 3.698077 0.000000 3.647302 2.430764 2.875337 2.471657 6.508384 1.456892 4.991118 0.000000 4.591306 3.315867 3.913486 3.170648 5.764568 2.532317 5.926187 1.577448 0.000000 4.588252 4.669112 3.759123 4.529876 4.247865 3.073772 5.687874 2.571127 1.517269 0.000000 2.502119 6.257884 3.076486 7.124928 7.945435 4.299262 1.541976 5.413204 6.609731 6.524835 0.000000 2.376220 6.563377 4.379032 8.031071 7.905961 4.595291 1.538732 6.015323 6.867822 6.693550 2.547070 0.000000 2.500059 6.850675 3.079411 7.668418 5.784005 4.288248 1.542113 5.400169 6.047963 5.424431 2.565052 2.547578 0.000000 1.400405 3.893804 1.259834 4.636967 6.190894 1.384463 2.531541 2.479342 3.546680 3.607906 3.068482 3.719262 3.062711 0.000000 4.609633 1.404693 4.056191 1.247906 7.972097 2.484081 5.996643 1.527332 2.506977 3.871929 6.220519 6.888849 6.658814 3.607562 0.000000 5.386609 5.673894 3.982949 5.025537 3.696004 4.040053 6.265346 3.363536 2.552244 1.420428 6.930620 7.452296 5.776229 4.266448 4.631307 0.000000 4.370071 5.286176 4.154685 5.654631 3.751384 3.406372 5.362518 3.465205 2.556014 1.415866 6.474444 6.146522 4.959463 3.781250 4.800020 2.433377 0.000000 5.919489 6.954051 4.554148 6.406894 2.402314 5.024148 6.532551 4.609335 3.853230 2.466239 7.272183 7.705299 5.720711 4.964494 5.969313 1.407144 2.823115 0.000000 5.005102 6.642652 4.707301 6.919150 2.479106 4.528487 5.664836 4.687635 3.858498 2.464567 6.835710 6.439600 4.885812 4.552253 6.105860 2.819354 1.412493 2.454116 0.000000 5.744023 7.367538 4.883398 7.234486 1.407075 5.223630 6.246829 5.151866 4.359157 2.842129 7.222764 7.228573 5.283420 5.084924 6.596766 2.435885 2.441597 1.414173 1.414945 0.000000 3.876453 3.276140 2.386191 2.686035 6.300686 2.071208 4.999191 1.104238 2.190838 2.772121 5.209947 6.228282 5.269219 2.513450 2.140839 3.088499 3.833126 4.273267 4.845832 5.020532 0.000000 4.765914 3.119357 4.616560 3.547483 6.265066 2.775929 6.191743 2.189542 1.106607 2.172001 7.011722 6.914421 6.422568 3.977853 2.759430 3.433990 2.697785 4.614446 4.094615 4.872343 3.090121 0.000000 5.582802 3.654356 4.625402 2.832255 6.236113 3.444495 6.896610 2.177623 1.106102 2.171197 7.451896 7.902445 7.004809 4.437594 2.625224 2.728083 3.403838 4.108233 4.591506 4.865752 2.523040 1.785225 0.000000 2.708449 5.858224 3.551681 6.891789 8.802284 4.321272 2.187890 5.445020 6.771223 6.923823 1.104552 2.781525 3.519501 3.322947 5.999484 7.451046 6.945186 7.958546 7.484305 7.970020 5.348395 7.087244 7.584857 0.000000 3.459083 7.352967 4.011816 8.206110 8.426901 5.375938 2.176034 6.490591 7.644740 7.453142 1.105512 2.800414 2.846358 4.111840 7.321386 7.781587 7.320659 7.981882 7.529493 7.855758 6.241828 8.054907 8.492988 1.790421 0.000000 2.811239 6.124705 2.434905 6.632952 7.569376 4.131575 2.191134 5.010021 6.236126 6.127710 1.101211 3.506921 2.792865 2.846176 5.853518 6.348899 6.274510 6.702489 6.632110 6.834469 4.602002 6.794393 6.975899 1.796096 1.793922 0.000000 2.601632 6.622884 4.737137 8.191649 7.500932 4.623706 2.186592 6.051518 6.676929 6.417438 3.507132 1.103789 2.775524 3.941203 6.994058 7.279187 5.671147 7.479025 5.910592 6.842561 6.393395 6.600477 7.758380 3.783887 3.819640 4.351659 0.000000 2.601203 6.196653 4.735016 7.839015 8.773511 4.628369 2.186873 6.057287 7.036445 7.094807 2.777171 1.103724 3.507589 3.942720 6.703711 7.950138 6.650608 8.366182 7.132579 7.983705 6.357557 7.003771 8.041534 2.554214 3.130590 3.787316 1.790794 0.000000 3.369521 7.626611 5.104391 9.027300 8.372021 5.622257 2.178220 7.013165 7.870412 7.596931 2.819784 1.104625 2.822189 4.630970 7.914597 8.252353 7.013857 8.376419 7.148053 7.846701 7.134843 7.963992 8.897135 3.163859 2.620979 3.828167 1.793591 1.793547 0.000000 2.810378 6.731152 2.439636 7.215448 5.252506 4.121364 2.191578 4.997176 5.637772 4.939210 2.792876 3.507479 1.101107 2.841143 6.319086 5.062858 4.694380 4.974819 4.594545 4.736431 4.670236 6.185106 6.496779 3.795758 3.178570 2.568203 3.786483 4.352301 3.829750 0.000000 3.457238 7.886323 4.015797 8.704263 6.323477 5.366965 2.175929 6.479892 7.142241 6.465628 2.847711 2.799048 1.105540 4.107984 7.714628 6.725114 5.956085 6.530248 5.726209 6.029547 6.294873 7.523508 8.085917 3.858599 2.683541 3.181268 3.125236 3.819601 2.621669 1.794958 0.000000 2.702189 6.888557 3.552411 7.815103 5.205365 4.298481 2.187129 5.418647 5.807723 5.057632 3.518868 2.782888 1.104736 3.310003 6.746651 5.529777 4.336163 5.393514 4.147028 4.725516 5.441817 6.061633 6.819082 4.352515 3.858298 3.794262 2.553350 3.783471 3.169473 1.794987 1.791474 0.000000 2.355165 2.425613 3.230872 4.004667 7.077598 1.020529 3.877098 2.153955 2.976613 3.641645 4.610979 4.442146 4.647923 2.075377 2.759704 4.796747 3.726099 5.765330 4.905630 5.806057 2.992416 2.827547 3.917368 4.484330 5.667868 4.666522 4.353226 4.322657 5.529636 4.704307 5.699007 4.544699 0.000000 5.907217 5.651483 4.210224 4.563306 4.564610 4.363649 6.809039 3.392822 2.756317 2.181157 7.270502 8.083679 6.430798 4.642425 4.433580 1.096949 3.430237 2.163609 3.916276 3.425955 2.905811 3.770181 2.545027 7.724059 8.146366 6.571648 8.021728 8.506221 8.890669 5.628392 7.372383 6.331180 5.192389 0.000000 4.150292 4.938557 4.499056 5.730639 4.642692 3.262693 5.259181 3.573591 2.764565 2.176702 6.479491 5.804534 5.072260 3.822120 4.745848 3.430483 1.096306 3.919399 2.169815 3.431727 4.202393 2.484178 3.725683 6.834323 7.347019 6.445428 5.216908 6.207829 6.733464 5.027907 6.080305 4.368636 3.271791 4.341613 0.000000 6.748256 7.794531 5.142728 7.006895 2.594446 5.908569 7.235366 5.408257 4.739861 3.464243 7.839571 8.484851 6.333458 5.745534 6.708066 2.188933 3.916737 1.093788 3.436754 2.166580 4.906331 5.578074 4.833187 8.576177 8.481130 7.170899 8.329156 9.179590 9.083800 5.482391 7.044655 6.106174 6.717137 2.513390 5.012969 0.000000 5.274179 7.282896 5.378692 7.807585 2.746232 5.141047 5.798800 5.514894 4.735974 3.456132 7.110075 6.349081 4.950582 5.100341 6.908313 3.917389 2.181089 3.450935 1.098046 2.186944 5.762925 4.792964 5.538049 7.780520 7.715964 7.053695 5.676182 7.098302 6.985937 4.866805 5.682512 4.039038 5.362996 5.014317 2.498309 4.343406 0.000000 5.416884 0.995116 5.547601 2.406558 9.666104 3.662642 6.828459 3.296087 4.093194 5.524125 7.019131 7.380788 7.787701 4.827375 1.973481 6.477662 6.200850 7.801829 7.575698 8.279030 4.042234 3.856971 4.234900 6.519163 8.100758 6.882791 7.475043 6.920053 8.430797 7.667133 8.804861 7.858249 3.385994 6.352861 5.842358 8.607063 8.225711 0.000000 6.799165 9.085696 6.287221 9.161516 0.989284 6.787477 6.977764 6.965248 6.221822 4.721280 8.072938 7.741668 5.742135 6.459242 8.441878 4.418342 3.941848 3.243918 2.541659 1.987153 6.867267 6.586853 6.799828 8.940509 8.498958 7.823471 7.232972 8.648148 8.158567 5.382512 6.209628 5.026817 7.256312 5.371874 4.661620 3.566545 2.386344 10.029661 0.000000 0.3080247 0.2708258 0.1637141 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= 229 229 229 230 230 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11088 LenP2D= 34993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.028284425154 -973.963686478209 0.064597946945 -974.350720951028 -0.387034472819 -974.081859373100 0.268861577928 -974.511626941789 -0.429767568689 -974.550889008600 -0.039262066811 -974.553610328137 -0.002721319538 -974.554190718509 -0.000580390371 -974.554246102817 -0.000055384308 -974.554252612365 -0.000006509547 -974.554166878697 0.000085733667 -974.554167041287 -0.000000162590 -974.554167455154 -0.000000413867 -974.554167665835 -0.000000210681 -974.554167709516 -0.000000043681 -974.554167712030 -0.000000002514 -974.554167712143 -0.000000000112 -974.554167712198 -0.000000000055 -974.554167712192 0.000000000006 -974.554167712 19 9.713594277896e+02 -5.512634238380e+03 1.949977155586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.71723983e-01 4.12185089e-01 -1.57960879e+00 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 8 8 8 8 8 7 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 1 -0.005883795 -0.018275633 -0.037490842 0.020425214 0.016839857 -0.019726654 -0.010506681 -0.005630175 0.047371273 -0.014754309 -0.034590860 0.016832357 -0.020538449 0.018700331 0.017142722 0.001384481 0.007279454 -0.003810686 0.012972582 0.028228289 0.026068483 0.012650898 0.002865651 -0.003682237 -0.014659272 -0.006336114 -0.003482005 0.019710229 -0.031908335 -0.005175693 0.016500831 0.003906064 0.010459210 -0.002007735 -0.005824738 -0.009815095 -0.005975641 0.017135946 0.006506263 -0.009232662 -0.021555029 -0.026568068 -0.009928871 0.014471790 0.006376948 -0.008987306 0.007787989 0.009583961 -0.001778054 0.012483171 -0.008712689 -0.008773677 -0.001115883 0.016649672 0.007167311 0.000591370 -0.012180590 0.008928789 -0.012025076 -0.003074522 -0.000898104 0.003240395 0.004887371 0.004236326 -0.001209530 -0.005916653 0.001846011 -0.004701780 0.004600268 0.004247048 -0.003302300 -0.004460420 0.005089349 0.005435133 -0.001926467 -0.006581697 -0.001820402 0.000580593 -0.005290260 0.002777672 -0.003068610 0.005381388 -0.003786262 -0.001423392 0.001160674 0.002898799 0.004365482 0.000949510 -0.006483894 0.001949838 0.003199959 0.006543883 -0.001972427 -0.003732587 0.001557404 -0.005724364 0.002917433 0.000619230 -0.003322563 0.000184368 -0.004920177 0.003759584 0.003329951 -0.002233987 -0.004410319 -0.004059263 0.003778222 0.003210859 -0.000721664 0.006798282 -0.005424931 0.003252078 -0.011099508 0.000744106 -0.001224405 0.012880752 -0.009719767 0.047371273 0.011891634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.581014046397 -974.581059843113 -0.000045796716 -974.581059890722 -0.000000047609 -974.581060056552 -0.000000165830 -974.581060183180 -0.000000126627 -974.581060193411 -0.000000010231 -974.581060194092 -0.000000000681 -974.581060194129 -0.000000000037 -974.581060194129 0.000000000000 -974.581060194 9 9.699608199678e+02 -5.455316311375e+03 1.922318537048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V V V V V V -18.825804 -18.793019 -18.787166 -18.780030 -18.737109 -14.026679 -10.049438 -10.039181 -9.970238 -9.968666 -9.966995 -9.917212 -9.913080 -9.911016 -9.910203 -9.907281 -9.903415 -9.887172 -9.880421 -9.880217 -1.030354 -0.994118 -0.970192 -0.950852 -0.916522 -0.856913 -0.780193 -0.739720 -0.717396 -0.680809 -0.677802 -0.623368 -0.620498 -0.616707 -0.577794 -0.567064 -0.553435 -0.537533 -0.514118 -0.494015 -0.479338 -0.445524 -0.437161 -0.430915 -0.425239 -0.416246 -0.406988 -0.404221 -0.400063 -0.387837 -0.384097 -0.379701 -0.377268 -0.364804 -0.356603 -0.354029 -0.352400 -0.341583 -0.340334 -0.333849 -0.322667 -0.318587 -0.313661 -0.302928 -0.302573 -0.294919 -0.289067 -0.287120 -0.285482 -0.254883 -0.240183 -0.229515 -0.217694 -0.214865 -0.194214 -0.066767 -0.040295 -0.026264 -0.001701 0.022395 0.031369 0.051951 0.080496 0.085732 0.087354 0.096518 0.105613 0.110757 0.114348 0.121190 0.125239 0.126810 0.128406 0.140406 0.144034 0.149203 0.156445 0.160053 0.161277 0.163443 0.171519 0.173820 0.177210 0.188652 0.193515 0.198611 0.205069 0.205758 0.214837 0.219239 0.235610 0.243181 0.253095 0.257887 0.272118 0.272295 0.280918 0.286199 0.290300 0.295994 0.304311 0.310950 0.314151 0.319973 0.324165 0.328179 0.337653 0.342144 0.352488 0.357216 0.368468 0.371298 0.373814 0.376610 0.382460 0.385267 0.386357 0.395687 0.402567 0.411466 0.420309 0.429660 0.436957 0.444780 0.449886 0.465850 0.486133 0.488390 0.495554 0.502106 0.511197 0.523217 0.527713 0.546996 0.562625 0.564197 0.583180 0.609468 0.611784 0.624082 0.627966 0.650994 0.665465 0.682819 0.699011 0.710500 0.715240 0.736740 0.737690 0.752902 0.768280 0.782604 0.811583 0.820066 0.832040 0.847073 0.855566 0.858146 0.876585 0.886270 0.904300 0.913838 0.919283 0.924923 0.948019 0.958473 0.969280 0.985413 0.989283 1.008118 1.030031 1.054193 1.056169 1.063175 1.075358 1.092797 1.120097 1.130468 1.145029 1.158058 1.168293 1.181592 1.193420 1.215416 1.230059 1.240926 1.258575 1.278457 1.332168 1.362462 1.405105 1.458970 1.521859 1.606648 1.691904 1.704078 1.723859 1.791824 22.290531 22.380053 22.421411 22.492219 22.528524 22.575128 22.597359 22.630468 22.633510 22.633583 22.647287 22.669728 22.698931 22.778748 31.511541 41.442819 41.517843 41.524091 41.553181 41.566121 29.116252 29.116967 29.115951 29.116880 29.117409 22.044847 15.956565 15.959213 15.962897 15.957480 15.957613 15.956269 15.955344 15.954779 15.955094 15.954922 15.954609 15.955599 15.955735 15.955774 2.507608 2.400389 2.582554 2.856051 2.730799 2.012639 1.534335 1.526328 1.616697 1.616663 1.743688 1.363669 1.345958 1.714626 1.874570 1.524654 1.615844 1.568853 1.686598 1.448098 1.586967 1.557024 1.410225 1.391286 2.141933 1.631865 1.476032 1.293253 1.289826 1.504168 1.468046 1.397687 1.355405 1.372278 1.844173 1.602474 1.577427 1.365326 1.392655 1.318157 1.593226 1.081389 1.680274 1.331964 1.501414 1.742404 2.327556 1.895956 1.538629 2.337200 2.311375 1.198374 2.416838 2.065755 1.691025 2.286269 1.381370 1.696665 2.390515 1.572741 1.470605 2.364575 1.353421 1.383654 1.305209 1.559803 1.366856 1.287129 1.343396 1.315843 1.207690 1.547609 1.797228 1.586992 1.431837 1.475579 1.359655 1.698551 1.285060 1.043452 1.326789 0.874567 1.177263 1.845907 1.609166 1.820886 1.320317 1.262875 1.627242 1.208849 1.433789 1.452323 1.560810 1.931572 1.835279 1.824069 1.237737 1.255925 1.562032 1.625603 1.432186 1.432004 1.656640 1.463932 1.560137 1.426078 1.962801 1.983694 1.993230 1.924882 1.684372 1.733104 1.241218 2.164747 1.894901 2.118378 1.755310 1.898681 2.349586 1.952007 1.972460 2.192063 2.019988 2.199571 2.042870 2.624822 2.258846 2.409073 2.254603 2.184100 2.029402 2.350104 2.554873 2.041284 2.259959 2.127939 2.558313 2.704384 2.542838 2.486532 2.846393 2.225986 2.452856 2.015087 2.474989 2.487958 2.472301 2.389003 2.417134 2.622131 2.506282 2.604241 2.724201 2.773670 2.909357 2.918030 2.985646 2.689335 2.860198 2.875048 2.799665 2.835761 2.911796 2.832890 2.998494 3.019180 2.982509 2.828380 2.728681 2.989031 2.876981 2.841082 2.966959 2.719937 2.671261 2.891572 2.654587 2.688757 2.639871 2.629826 2.723755 2.721136 2.708325 2.860139 2.876241 2.963218 2.573250 2.832803 2.795081 3.113782 2.963492 3.125640 3.578402 4.871702 5.176203 5.147520 5.083173 5.339679 57.407581 57.396606 57.403059 57.417518 57.408173 57.408228 57.402609 57.398624 57.390386 57.372673 57.396842 57.385717 57.396701 57.383134 80.073663 105.853311 105.845632 105.842059 105.842320 105.846339 9.699608199678D+02 PT5293.800S 2017-07-26T05:58:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N 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 H -0.297492 -0.389972 -0.277796 -0.220786 -0.410454 -0.392412 0.365909 -0.168167 -0.647552 0.567958 -0.761161 -0.736288 -0.757566 0.341402 0.153469 -0.394845 -0.381227 -0.361853 -0.448189 0.313895 0.312624 0.219158 0.255021 0.222986 0.213586 0.281381 0.223800 0.226834 0.214877 0.283269 0.212103 0.221555 0.317910 0.248016 0.236817 0.252418 0.219704 0.387627 0.353442 0.00000 -14.02668 -10.04944 -10.03918 -9.97024 -9.96867 -9.96700 -9.91721 -9.91308 -9.91102 -9.91020 -9.90728 -9.90342 -9.88717 -9.88042 -9.88022 -1.03035 -0.99412 -0.97019 -0.95085 -0.91652 -0.85691 -0.78019 -0.73972 -0.71740 -0.68081 -0.67780 -0.62337 -0.62050 -0.61671 -0.57779 -0.56706 -0.55343 -0.53753 -0.51412 -0.49401 -0.47934 -0.44552 -0.43716 -0.43091 -0.42524 -0.41625 -0.40699 -0.40422 -0.40006 -0.38784 -0.38410 -0.37970 -0.37727 -0.36480 -0.35660 -0.35403 -0.35240 -0.34158 -0.34033 -0.33385 -0.32267 -0.31859 -0.31366 -0.30293 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S 1.13238 0.85932 0.94467 0.90865 1.18436 1.05398 1.18132 0.39173 0.27457 0.40332 1.13236 0.85939 0.95363 0.88432 1.16205 1.12838 1.15548 0.39849 0.35299 0.40120 1.13250 0.85920 0.97029 0.85852 1.13009 1.23314 1.02502 0.40949 0.43537 0.24679 1.13255 0.85913 0.97917 0.85077 1.12312 1.13612 1.11334 0.40065 0.27666 0.34729 1.13231 0.85944 0.94886 0.89915 1.24555 1.02859 1.17895 0.48025 0.26387 0.39706 1.15907 0.83121 0.81592 0.72169 1.11944 1.00176 1.01467 0.35916 0.18261 0.20382 1.17462 0.81395 0.75662 0.44089 0.86869 0.70125 0.88580 0.00650 0.01741 -0.00505 1.17432 0.81405 0.73335 0.59535 0.84852 0.80587 0.95663 0.03748 -0.00089 0.19526 1.17428 0.81410 0.72211 0.71989 0.84305 0.90605 0.92057 0.10321 0.16892 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AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000100117 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26850.inp" -scrdir="/scratch/" chk=000100117-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 000100117 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 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 2 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 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 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| 0.000202 0.000067 0.069017 0.027542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.830397e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1588.4558786904 238 556 238 75 75 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 39 39 39 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 0 0 262.15349999999984 AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.511919 0.000000 2.378270 4.671495 0.000000 5.740002 2.325013 4.846635 0.000000 6.723953 8.743806 5.883397 8.593110 0.000000 2.258073 2.681416 2.345834 3.645785 6.499501 0.000000 1.522482 5.958950 2.929697 7.055491 6.975951 3.698077 0.000000 3.647302 2.430764 2.875336 2.471657 6.508385 1.456892 4.991119 0.000000 4.591306 3.315868 3.913485 3.170647 5.764568 2.532317 5.926187 1.577448 0.000000 4.588252 4.669113 3.759123 4.529877 4.247865 3.073772 5.687874 2.571127 1.517270 0.000000 2.502120 6.257884 3.076486 7.124928 7.945435 4.299262 1.541976 5.413204 6.609731 6.524835 0.000000 2.376220 6.563376 4.379032 8.031071 7.905962 4.595290 1.538731 6.015323 6.867821 6.693550 2.547069 0.000000 2.500060 6.850675 3.079412 7.668419 5.784005 4.288248 1.542114 5.400169 6.047964 5.424431 2.565053 2.547578 0.000000 1.400404 3.893804 1.259833 4.636966 6.190895 1.384463 2.531541 2.479342 3.546680 3.607907 3.068482 3.719262 3.062712 0.000000 4.609632 1.404694 4.056191 1.247906 7.972096 2.484081 5.996642 1.527332 2.506976 3.871929 6.220518 6.888848 6.658814 3.607561 0.000000 5.386609 5.673895 3.982949 5.025537 3.696004 4.040054 6.265347 3.363537 2.552245 1.420428 6.930620 7.452296 5.776229 4.266449 4.631307 0.000000 4.370071 5.286176 4.154684 5.654631 3.751384 3.406372 5.362518 3.465206 2.556014 1.415866 6.474444 6.146522 4.959463 3.781251 4.800020 2.433378 0.000000 5.919489 6.954051 4.554148 6.406893 2.402314 5.024147 6.532551 4.609335 3.853230 2.466238 7.272183 7.705299 5.720710 4.964494 5.969313 1.407144 2.823116 0.000000 5.005102 6.642653 4.707301 6.919150 2.479106 4.528487 5.664837 4.687636 3.858499 2.464567 6.835710 6.439600 4.885812 4.552254 6.105860 2.819355 1.412493 2.454116 0.000000 5.744023 7.367538 4.883397 7.234485 1.407075 5.223630 6.246829 5.151866 4.359157 2.842129 7.222764 7.228572 5.283420 5.084924 6.596765 2.435885 2.441596 1.414174 1.414944 0.000000 3.876453 3.276140 2.386191 2.686036 6.300686 2.071207 4.999191 1.104238 2.190838 2.772120 5.209947 6.228281 5.269219 2.513450 2.140839 3.088499 3.833125 4.273266 4.845832 5.020531 0.000000 4.765913 3.119357 4.616560 3.547483 6.265066 2.775929 6.191743 2.189543 1.106607 2.172001 7.011722 6.914421 6.422568 3.977854 2.759430 3.433990 2.697785 4.614446 4.094615 4.872342 3.090121 0.000000 5.582802 3.654357 4.625402 2.832255 6.236113 3.444495 6.896610 2.177623 1.106101 2.171197 7.451896 7.902444 7.004809 4.437594 2.625223 2.728083 3.403838 4.108233 4.591506 4.865751 2.523039 1.785226 0.000000 2.708449 5.858225 3.551681 6.891789 8.802284 4.321272 2.187890 5.445020 6.771223 6.923824 1.104552 2.781525 3.519502 3.322947 5.999484 7.451047 6.945186 7.958546 7.484305 7.970019 5.348395 7.087244 7.584857 0.000000 3.459084 7.352968 4.011817 8.206111 8.426901 5.375938 2.176034 6.490592 7.644740 7.453143 1.105512 2.800415 2.846359 4.111840 7.321386 7.781587 7.320659 7.981882 7.529494 7.855758 6.241828 8.054908 8.492989 1.790421 0.000000 2.811239 6.124706 2.434905 6.632952 7.569376 4.131575 2.191134 5.010021 6.236126 6.127710 1.101211 3.506921 2.792865 2.846176 5.853518 6.348899 6.274510 6.702488 6.632110 6.834469 4.602002 6.794393 6.975899 1.796096 1.793922 0.000000 2.601633 6.622885 4.737138 8.191649 7.500932 4.623706 2.186593 6.051519 6.676930 6.417439 3.507133 1.103789 2.775524 3.941204 6.994058 7.279188 5.671147 7.479025 5.910592 6.842561 6.393395 6.600477 7.758380 3.783888 3.819641 4.351659 0.000000 2.601203 6.196654 4.735016 7.839015 8.773511 4.628369 2.186872 6.057287 7.036445 7.094807 2.777171 1.103723 3.507589 3.942720 6.703710 7.950138 6.650608 8.366181 7.132579 7.983705 6.357557 7.003771 8.041534 2.554214 3.130590 3.787316 1.790794 0.000000 3.369522 7.626611 5.104392 9.027300 8.372022 5.622257 2.178220 7.013166 7.870413 7.596931 2.819785 1.104626 2.822189 4.630970 7.914597 8.252354 7.013857 8.376419 7.148053 7.846701 7.134844 7.963992 8.897136 3.163859 2.620979 3.828168 1.793591 1.793546 0.000000 2.810378 6.731152 2.439636 7.215448 5.252507 4.121364 2.191579 4.997176 5.637772 4.939210 2.792875 3.507479 1.101107 2.841143 6.319085 5.062858 4.694381 4.974818 4.594545 4.736431 4.670235 6.185106 6.496779 3.795757 3.178570 2.568202 3.786484 4.352300 3.829751 0.000000 3.457238 7.886324 4.015798 8.704263 6.323477 5.366965 2.175929 6.479893 7.142241 6.465628 2.847711 2.799048 1.105540 4.107984 7.714627 6.725114 5.956085 6.530247 5.726209 6.029547 6.294873 7.523509 8.085917 3.858599 2.683541 3.181267 3.125236 3.819601 2.621669 1.794958 0.000000 2.702188 6.888556 3.552411 7.815103 5.205366 4.298481 2.187129 5.418647 5.807723 5.057632 3.518868 2.782888 1.104735 3.310003 6.746650 5.529778 4.336163 5.393514 4.147028 4.725516 5.441816 6.061633 6.819081 4.352514 3.858298 3.794261 2.553349 3.783470 3.169473 1.794988 1.791474 0.000000 2.355165 2.425613 3.230872 4.004667 7.077598 1.020529 3.877098 2.153955 2.976613 3.641645 4.610979 4.442145 4.647923 2.075376 2.759704 4.796747 3.726098 5.765329 4.905630 5.806056 2.992416 2.827547 3.917368 4.484330 5.667868 4.666521 4.353226 4.322657 5.529636 4.704306 5.699006 4.544699 0.000000 5.907216 5.651483 4.210223 4.563306 4.564611 4.363649 6.809039 3.392822 2.756317 2.181156 7.270502 8.083678 6.430798 4.642424 4.433579 1.096948 3.430238 2.163609 3.916277 3.425955 2.905810 3.770182 2.545027 7.724059 8.146365 6.571647 8.021728 8.506220 8.890669 5.628391 7.372383 6.331180 5.192389 0.000000 4.150292 4.938557 4.499056 5.730639 4.642692 3.262693 5.259182 3.573592 2.764565 2.176703 6.479491 5.804534 5.072260 3.822120 4.745847 3.430484 1.096306 3.919400 2.169815 3.431727 4.202392 2.484177 3.725683 6.834323 7.347020 6.445428 5.216908 6.207829 6.733465 5.027907 6.080305 4.368636 3.271791 4.341614 0.000000 6.748255 7.794532 5.142728 7.006895 2.594446 5.908569 7.235367 5.408257 4.739861 3.464242 7.839571 8.484851 6.333458 5.745534 6.708066 2.188932 3.916737 1.093788 3.436754 2.166580 4.906330 5.578073 4.833186 8.576177 8.481130 7.170899 8.329156 9.179590 9.083801 5.482392 7.044655 6.106174 6.717136 2.513390 5.012969 0.000000 5.274179 7.282897 5.378692 7.807585 2.746232 5.141047 5.798801 5.514895 4.735975 3.456132 7.110075 6.349082 4.950582 5.100342 6.908312 3.917390 2.181089 3.450935 1.098046 2.186944 5.762925 4.792964 5.538049 7.780521 7.715965 7.053695 5.676182 7.098302 6.985937 4.866806 5.682512 4.039039 5.362996 5.014317 2.498309 4.343406 0.000000 5.416884 0.995116 5.547600 2.406558 9.666104 3.662643 6.828458 3.296086 4.093193 5.524125 7.019131 7.380788 7.787701 4.827375 1.973481 6.477663 6.200850 7.801829 7.575699 8.279029 4.042234 3.856971 4.234900 6.519163 8.100758 6.882792 7.475043 6.920053 8.430798 7.667133 8.804861 7.858249 3.385995 6.352860 5.842358 8.607063 8.225712 0.000000 6.799165 9.085697 6.287221 9.161516 0.989284 6.787477 6.977765 6.965249 6.221822 4.721280 8.072938 7.741668 5.742135 6.459243 8.441878 4.418342 3.941848 3.243918 2.541659 1.987153 6.867266 6.586853 6.799829 8.940509 8.498958 7.823471 7.232973 8.648147 8.158568 5.382513 6.209628 5.026817 7.256312 5.371874 4.661621 3.566545 2.386345 10.029661 0.000000 C14H19NO5 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 0 0 262.15349999999984 AuxInfo=1/0/N:11,12,13,16,17,18,19,9,10,20,8,15,14,7,6,5,2,4,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,18.1,19.1/rA:39OOO1O1ONCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6;s8;s9;s7;s7;s7;s1s3s6;s2s4s8;s10;s10;s16;s17;s5s18s19;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s16;s17;s18;s19;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080247 0.2708258 0.1637141 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= 12561 NPrTT= 64023 LenC2= 11088 LenP2D= 34993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.075515231152 -973.950045081454 0.125470149698 -974.349664030643 -0.399618949189 -974.138129987863 0.211534042780 -974.545057616966 -0.406927629103 -974.577708250099 -0.032650633133 -974.580254375415 -0.002546125316 -974.580899295746 -0.000644920331 -974.580980769048 -0.000081473302 -974.580990437488 -0.000009668441 -974.581106479585 -0.000116042097 -974.581105909888 0.000000569697 -974.581107056307 -0.000001146419 -974.581107111580 -0.000000055274 -974.581107166782 -0.000000055202 -974.581107171905 -0.000000005123 -974.581107172169 -0.000000000264 -974.581107172207 -0.000000000038 -974.581107172215 -0.000000000008 -974.581107172 19 9.699607234950e+02 -5.455316255899e+03 1.922318546542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296778. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.09D+02 7.48D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.09D+02 2.65D+00. 117 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.55D-01 7.88D-02. 117 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.26D-04 8.91D-04. 74 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.09D-08 1.41D-05. 8 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.41D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.25D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.369 13.744 210.437 18.842 -5.082 148.192 242.957 30.583 361.399 64.511 -12.037 313.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3383.700S 2017-07-26T06:12:32.000+02:00 -18.82581 -18.79302 -18.78717 -18.78003 -18.73712 -14.02668 -10.04944 -10.03918 -9.97024 -9.96866 -9.96700 -9.91721 -9.91308 -9.91101 -9.91020 -9.90728 -9.90341 -9.88716 -9.88042 -9.88022 -1.03035 -0.99412 -0.97019 -0.95085 -0.91652 -0.85691 -0.78020 -0.73972 -0.71740 -0.68080 -0.67780 -0.62337 -0.62050 -0.61671 -0.57779 -0.56706 -0.55343 -0.53753 -0.51412 -0.49402 -0.47934 -0.44552 -0.43716 -0.43091 -0.42524 -0.41625 -0.40699 -0.40422 -0.40006 -0.38783 -0.38410 -0.37970 -0.37726 -0.36480 -0.35661 -0.35402 -0.35240 -0.34158 -0.34033 -0.33385 -0.32266 -0.31859 -0.31366 -0.30293 -0.30258 -0.29492 -0.28907 -0.28712 -0.28548 -0.25488 -0.24019 -0.22951 -0.21770 -0.21486 -0.19421 -0.06677 -0.04029 -0.02626 -0.00170 0.02240 0.03137 0.05195 0.08049 0.08573 0.08735 0.09652 0.10561 0.11074 0.11434 0.12118 0.12524 0.12682 0.12839 0.14041 0.14403 0.14921 0.15646 0.16005 0.16127 0.16346 0.17152 0.17384 0.17721 0.18865 0.19351 0.19861 0.20507 0.20575 0.21485 0.21924 0.23561 0.24318 0.25305 0.25788 0.27215 0.27229 0.28092 0.28621 0.29032 0.29601 0.30436 0.31095 0.31417 0.32000 0.32418 0.32817 0.33765 0.34215 0.35249 0.35723 0.36846 0.37129 0.37380 0.37661 0.38247 0.38526 0.38635 0.39569 0.40256 0.41146 0.42026 0.42963 0.43697 0.44476 0.44989 0.46584 0.48615 0.48838 0.49555 0.50210 0.51116 0.52321 0.52770 0.54699 0.56260 0.56417 0.58320 0.60948 0.61183 0.62408 0.62798 0.65100 0.66545 0.68283 0.69903 0.71051 0.71523 0.73674 0.73771 0.75292 0.76828 0.78260 0.81158 0.82005 0.83208 0.84707 0.85555 0.85815 0.87658 0.88629 0.90433 0.91386 0.91928 0.92492 0.94802 0.95847 0.96927 0.98540 0.98930 1.00814 1.03004 1.05420 1.05619 1.06317 1.07536 1.09280 1.12011 1.13047 1.14503 1.15805 1.16829 1.18160 1.19343 1.21542 1.23005 1.24092 1.25857 1.27844 1.33218 1.36246 1.40511 1.45898 1.52186 1.60664 1.69191 1.70408 1.72389 1.79182 22.29053 22.38005 22.42141 22.49222 22.52853 22.57512 22.59736 22.63046 22.63351 22.63358 22.64729 22.66973 22.69893 22.77875 31.51155 41.44282 41.51784 41.52409 41.55318 41.56612 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 38 39 O O O O O N 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 H -0.334231 -0.428301 -0.300373 -0.218803 -0.434056 -0.409198 0.339114 -0.160493 -0.618335 0.537806 -0.711157 -0.704793 -0.708006 0.344135 0.168311 -0.359346 -0.373583 -0.344811 -0.396625 0.285287 0.306342 0.221290 0.243009 0.218508 0.208206 0.271354 0.225010 0.227289 0.204174 0.274019 0.206760 0.215713 0.335226 0.234099 0.230160 0.249997 0.216762 0.387270 0.352268 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 20 O O O O O N C C C C C C C C C C C C C C -0.334231 -0.041031 -0.300373 -0.218803 -0.081788 -0.073972 0.339114 0.145849 -0.154035 0.537806 -0.013089 -0.048319 -0.011514 0.344135 0.168311 -0.125247 -0.143423 -0.094813 -0.179864 0.285287 0.00000 6.86573606e-01 -4.06856488e-01 1.68273066e+00 1.63369163e+02 1.37436880e+01 2.10436705e+02 1.88417326e+01 -5.08216687e+00 1.48191547e+02 -4.0448 -0.0007 -0.0007 -0.0004 7.0351 9.0596 16.8459 26.2897 28.6029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7080 26.0532 28.5329 35.0826 52.1594 56.9064 78.7079 95.5995 117.5751 128.2732 175.4734 181.0692 201.2259 241.1486 245.3952 269.1215 286.3648 298.4177 310.5380 331.9421 340.4612 352.9756 397.7409 405.3276 408.5947 411.9264 434.3700 449.0403 474.8039 524.6024 538.4406 562.1609 589.5896 598.5017 636.8110 680.7475 699.7404 700.7729 720.6280 731.9184 763.4259 801.2681 815.8840 825.3885 834.1972 864.2736 890.0332 914.5790 920.6201 930.3853 954.2600 960.6762 972.6379 1001.0552 1006.4226 1031.2061 1033.1751 1080.7034 1101.9262 1131.5139 1144.4113 1158.8798 1179.8790 1198.1261 1218.3857 1226.6800 1248.7077 1256.3569 1261.2716 1270.2901 1297.8538 1308.7715 1320.3438 1330.4746 1373.9450 1378.8875 1395.3577 1400.3081 1428.7040 1444.7842 1465.0743 1465.7153 1467.7211 1470.4446 1480.4242 1484.9018 1503.1208 1506.8144 1598.8525 1628.0665 1644.6087 1666.6828 2988.4754 2989.2951 2994.1273 2994.7632 3047.6995 3062.7527 3079.7411 3083.2785 3095.6775 3096.9739 3111.3700 3114.3237 3118.2302 3126.2722 3140.0067 3172.3212 3522.9584 3575.2726 3582.1361 5.3914 3.7422 7.0615 3.8788 5.1125 5.6176 6.0761 4.7764 3.9391 6.0198 1.3338 2.9050 4.6580 1.0578 1.0747 4.3858 3.9278 3.3251 4.2051 2.6440 3.4946 1.1415 3.8653 2.8796 2.8411 2.9414 2.8495 2.8839 4.5822 2.8414 3.5316 1.4096 2.0265 1.7260 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