Gaussian 09 GINC-KIMIK2022 CBGUSER 000211387 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.15349999999984 0 1 AuxInfo=1/0/N:12,20,9,18,8,16,15,14,19,13,11,10,17,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OOOO1O1NCCCC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s8;s3s10;s11;s13;s14s15;s3s4s6;s6;s5s6;s19;s8;s8;s9;s9;s9;s12;s12;s12;s14;s15;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3879.inp" -scrdir="/scratch/" chk=000211387.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000211387 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 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 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 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 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 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 14 14 15 15 16 18 18 18 19 20 20 20 7 10 7 11 13 17 17 19 17 18 19 8 9 12 21 22 23 24 25 11 13 14 26 27 28 15 16 29 16 30 31 32 33 34 20 35 36 37 1.4839 1.3795 1.487 1.3795 1.4026 1.3886 1.2083 1.2074 1.4216 1.488 1.4401 1.5243 1.5086 1.5238 1.1104 1.1096 1.097 1.0988 1.1015 1.4298 1.3836 1.3786 1.0973 1.1049 1.0944 1.4145 1.4148 1.0855 1.3897 1.0899 1.0906 1.1019 1.1017 1.1099 1.4979 1.0989 1.1042 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 17 17 18 1 1 1 2 2 8 7 7 7 12 12 21 7 7 7 23 23 24 1 1 11 2 2 10 8 8 8 26 26 27 3 3 10 11 11 16 13 13 16 14 14 15 3 3 4 6 6 6 32 32 33 5 5 6 19 19 19 35 35 36 1 2 3 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 12 12 12 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 20 20 20 20 20 20 10 11 17 18 19 19 2 8 9 8 9 9 12 21 22 21 22 22 23 24 25 24 25 25 11 13 13 10 14 14 26 27 28 27 28 28 10 15 15 16 29 29 16 30 30 15 31 31 4 6 6 32 33 34 33 34 34 6 20 20 35 36 37 36 37 37 106.7126 107.2491 116.7782 115.2038 123.6466 121.149 105.8554 109.6016 107.4296 108.8933 107.7721 116.743 112.6075 108.7117 109.0658 110.0119 109.7504 106.5 111.9375 111.2675 110.9838 108.536 107.0919 106.7919 110.3746 130.0499 119.5709 109.4646 127.9224 122.6118 111.5447 111.4087 111.4503 106.8237 107.8526 107.53 124.0572 116.9541 118.7806 116.5271 121.9336 121.5387 120.2961 118.2717 121.4301 122.1545 118.401 119.4417 125.4695 109.3541 125.1681 110.6842 110.7273 110.6227 109.7151 107.5316 107.4537 119.6062 124.4458 115.9473 112.549 109.6406 112.5484 106.9483 107.8901 106.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 11 11 11 7 7 17 17 13 13 18 18 19 19 17 17 17 19 19 19 17 17 18 18 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 7 7 7 21 21 21 22 22 22 1 1 13 13 1 1 11 11 2 2 10 10 3 3 10 10 11 11 29 29 13 13 30 30 5 5 5 6 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 7 7 7 10 10 7 7 7 11 11 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 2 8 9 11 13 1 8 9 10 14 10 15 4 6 3 4 3 4 32 33 34 32 33 34 5 20 5 20 12 21 22 12 21 22 12 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 14 2 14 3 15 3 15 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 35 36 37 35 36 37 -5.9427 111.3453 -120.8871 5.1664 -174.027 4.6084 -113.1542 119.318 -1.6087 178.0121 64.7461 -120.5732 5.2962 -175.7117 177.4076 -3.5965 -2.866 176.1299 -117.177 120.9248 1.9086 63.0892 -58.8091 -177.8253 -3.5421 176.7476 176.1687 -3.5416 -46.5981 -168.7679 75.4894 68.7687 -53.4011 -169.1438 -168.9751 68.8552 -46.8875 -175.2495 -53.6132 65.1581 71.0887 -167.275 -48.5037 -51.7497 69.8866 -171.3421 -63.769 55.5075 175.617 57.6639 176.9404 -62.9501 174.531 -66.1924 53.917 -2.3073 178.0478 176.9828 -2.6621 -3.7117 -178.3017 177.1577 2.5677 -178.7328 0.9832 0.8428 -179.4413 -175.7953 3.6881 -0.8226 178.6609 0.9852 -179.6258 -178.7319 0.6571 -1.014 179.6032 179.5192 0.1364 -117.1001 1.8024 120.722 62.5945 -178.503 -59.5834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 222 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= 11935 NPrTT= 61197 LenC2= 10581 LenP2D= 33854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.59D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00160 0.00278 0.00333 0.00372 0.00467 0.00794 0.00987 0.01074 0.01816 0.01895 0.01962 0.02000 0.02017 0.02053 0.02092 0.02112 0.02189 0.02262 0.03195 0.04027 0.04370 0.04701 0.04902 0.05532 0.05719 0.05805 0.05862 0.06780 0.07114 0.07178 0.07286 0.07582 0.08607 0.09296 0.09565 0.12036 0.14220 0.14575 0.15405 0.15682 0.15859 0.15908 0.15997 0.16000 0.16002 0.16008 0.16020 0.16037 0.16089 0.16140 0.16264 0.16325 0.19512 0.22040 0.22435 0.23527 0.23963 0.24675 0.24925 0.25021 0.25053 0.25293 0.27295 0.27844 0.29124 0.30042 0.30885 0.31556 0.32136 0.32327 0.32544 0.32638 0.32790 0.33151 0.33211 0.33353 0.33441 0.33504 0.33654 0.33761 0.33821 0.34004 0.34041 0.34279 0.34469 0.34734 0.34818 0.34872 0.35358 0.37227 0.40895 0.41695 0.42866 0.43482 0.45811 0.46056 0.46343 0.47126 0.47962 0.48305 0.50080 0.67626 0.90453 0.99959 RFO step: Lambda=-2.14431321D-08. 1 2 3 0.00095414 0.00000131 0.00000000 0.00000129 0.00000016 0.00000016 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 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 2.87151 2.64905 2.86093 2.66673 2.69729 2.63932 2.36318 2.36846 2.68212 2.80979 2.71978 2.89803 2.87936 2.91400 2.09253 2.09229 2.08511 2.08490 2.08272 2.66845 2.64315 2.64100 2.08610 2.08540 2.08736 2.67557 2.68954 2.06492 2.66867 2.06617 2.06790 2.08416 2.08571 2.07717 2.88548 2.08814 2.07783 2.08787 1.85423 1.86475 2.05435 2.01171 2.17668 2.09002 1.83682 1.90204 1.88944 1.91085 1.89569 2.02015 1.99116 1.87165 1.87167 1.93145 1.92324 1.86954 1.91964 1.91904 1.92409 1.90094 1.89956 1.90019 1.94586 2.24138 2.09592 1.92122 2.22392 2.13801 1.93655 1.93845 1.91986 1.89552 1.88192 1.88996 2.13356 2.07062 2.07635 2.03990 2.11628 2.12700 2.09551 2.06525 2.12242 2.12011 2.08148 2.08158 2.17563 1.94307 2.16335 1.93178 1.93960 1.88335 1.90973 1.90708 1.89148 2.15337 2.12582 2.00385 1.95378 1.87652 1.94831 1.89653 1.88025 1.90766 -0.05671 1.99127 -2.08118 0.05542 -3.09419 0.03893 -2.00306 2.05910 -0.00701 -3.13948 1.10736 -2.11337 -0.04076 -3.13292 2.85308 -0.23950 -0.39409 2.79651 -2.13081 2.02662 -0.04486 1.11073 -1.01503 -3.08651 -0.22895 2.93086 2.80264 -0.32073 -0.96426 -3.10954 1.17058 1.03620 -1.10908 -3.11214 -3.09797 1.03993 -0.96313 3.10672 -1.08319 1.01196 1.12088 -3.06903 -0.97387 -1.03608 1.05720 -3.13084 -1.07216 1.03805 3.13015 1.04023 -3.13275 -1.04065 3.10471 -1.06827 1.02383 -0.03162 3.10138 3.11723 -0.03295 -0.03356 -3.09576 3.09941 0.03721 3.14042 -0.00212 0.00898 -3.13356 -3.08421 0.05486 -0.01912 3.11994 0.00963 -3.13699 -3.13101 0.00555 -0.00454 -3.14111 3.13966 0.00310 -1.99838 0.08329 2.17539 1.12532 -3.07620 -0.98409 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00000 -0.00005 -0.00007 0.00001 0.00000 0.00006 0.00004 -0.00005 -0.00002 -0.00001 0.00003 0.00059 0.00005 -0.00058 0.00013 -0.00004 -0.00016 0.00022 0.00026 0.00032 -0.00020 -0.00007 -0.00016 -0.00018 -0.00022 0.00005 0.00003 0.00005 -0.00006 0.00013 0.00012 -0.00046 -0.00047 -0.00005 -0.00006 -0.00060 -0.00064 -0.00059 -0.00099 -0.00102 -0.00097 -0.00005 -0.00043 0.00036 -0.00002 -0.00031 -0.00037 -0.00038 -0.00031 -0.00037 -0.00038 -0.00034 -0.00041 -0.00041 0.00073 0.00078 0.00071 0.00080 0.00084 0.00078 0.00077 0.00082 0.00075 0.00027 0.00026 0.00025 0.00043 0.00042 0.00041 0.00037 0.00036 0.00035 0.00010 0.00012 -0.00001 0.00001 -0.00026 -0.00015 -0.00012 -0.00001 0.00002 0.00004 0.00000 0.00002 0.00012 0.00009 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00001 -0.00005 0.00002 -0.00002 -0.00358 -0.00304 -0.00354 -0.00320 -0.00266 -0.00316 2.87144 2.64905 2.86106 2.66667 2.69729 2.63934 2.36312 2.36845 2.68216 2.80981 2.71979 2.89802 2.87931 2.91403 2.09250 2.09231 2.08510 2.08490 2.08274 2.66846 2.64316 2.64102 2.08609 2.08539 2.08735 2.67556 2.68952 2.06492 2.66870 2.06616 2.06790 2.08416 2.08568 2.07718 2.88549 2.08806 2.07782 2.08796 1.85427 1.86473 2.05439 2.01157 2.17672 2.09015 1.83680 1.90204 1.88943 1.91089 1.89561 2.02020 1.99119 1.87178 1.87160 1.93141 1.92322 1.86952 1.91972 1.91905 1.92410 1.90093 1.89954 1.90013 1.94583 2.24137 2.09595 1.92126 2.22392 2.13797 1.93654 1.93846 1.91987 1.89551 1.88194 1.88995 2.13355 2.07064 2.07634 2.03991 2.11625 2.12702 2.09551 2.06531 2.12237 2.12012 2.08151 2.08154 2.17568 1.94307 2.16331 1.93171 1.93961 1.88335 1.90978 1.90712 1.89143 2.15336 2.12581 2.00388 1.95437 1.87658 1.94773 1.89667 1.88021 1.90751 -0.05649 1.99152 -2.08085 0.05522 -3.09426 0.03876 -2.00324 2.05888 -0.00696 -3.13946 1.10741 -2.11344 -0.04063 -3.13280 2.85262 -0.23997 -0.39415 2.79645 -2.13141 2.02599 -0.04545 1.10975 -1.01604 -3.08748 -0.22900 2.93042 2.80301 -0.32076 -0.96457 -3.10992 1.17020 1.03589 -1.10945 -3.11253 -3.09831 1.03952 -0.96355 3.10745 -1.08241 1.01267 1.12169 -3.06818 -0.97309 -1.03531 1.05801 -3.13009 -1.07188 1.03831 3.13041 1.04066 -3.13234 -1.04024 3.10508 -1.06792 1.02418 -0.03152 3.10151 3.11721 -0.03294 -0.03382 -3.09591 3.09929 0.03720 3.14044 -0.00208 0.00898 -3.13354 -3.08409 0.05495 -0.01911 3.11993 0.00964 -3.13695 -3.13102 0.00558 -0.00455 -3.14115 3.13968 0.00308 -2.00196 0.08025 2.17185 1.12212 -3.07886 -0.98726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.006927 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.713502e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 14 14 15 15 16 18 18 18 19 20 20 20 7 10 7 11 13 17 17 19 17 18 19 8 9 12 21 22 23 24 25 11 13 14 26 27 28 15 16 29 16 30 31 32 33 34 20 35 36 37 1.5195 1.4018 1.5139 1.4112 1.4273 1.3967 1.2505 1.2533 1.4193 1.4869 1.4392 1.5336 1.5237 1.542 1.1073 1.1072 1.1034 1.1033 1.1021 1.4121 1.3987 1.3976 1.1039 1.1035 1.1046 1.4159 1.4232 1.0927 1.4122 1.0934 1.0943 1.1029 1.1037 1.0992 1.5269 1.105 1.0995 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 17 17 18 1 1 1 2 2 8 7 7 7 12 12 21 7 7 7 23 23 24 1 1 11 2 2 10 8 8 8 26 26 27 3 3 10 11 11 16 13 13 16 14 14 15 3 3 4 6 6 6 32 32 33 5 5 6 19 19 19 35 35 36 1 2 3 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 12 12 12 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 20 20 20 20 20 20 10 11 17 18 19 19 2 8 9 8 9 9 12 21 22 21 22 22 23 24 25 24 25 25 11 13 13 10 14 14 26 27 28 27 28 28 10 15 15 16 29 29 16 30 30 15 31 31 4 6 6 32 33 34 33 34 34 6 20 20 35 36 37 36 37 37 106.2393 106.8423 117.7056 115.2622 124.7147 119.7495 105.2418 108.9787 108.2571 109.4835 108.6148 115.7459 114.0852 107.2374 107.239 110.6637 110.1938 107.1167 109.9872 109.9529 110.2423 108.9159 108.837 108.8729 111.4893 128.4215 120.0876 110.078 127.4212 122.4987 110.9559 111.0653 109.9999 108.6054 107.8263 108.2869 122.2439 118.6377 118.9661 116.8776 121.2541 121.8683 120.0639 118.3302 121.6057 121.4735 119.2601 119.2658 124.6546 111.3297 123.9511 110.6829 111.1306 107.908 109.4193 109.2674 108.3735 123.3792 121.8003 114.8121 111.9434 107.517 111.6301 108.6634 107.7303 109.301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 11 11 11 7 7 17 17 13 13 18 18 19 19 17 17 17 19 19 19 17 17 18 18 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 7 7 7 21 21 21 22 22 22 1 1 13 13 1 1 11 11 2 2 10 10 3 3 10 10 11 11 29 29 13 13 30 30 5 5 5 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 7 7 7 10 10 7 7 7 11 11 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 2 8 9 11 13 1 8 9 10 14 10 15 4 6 3 4 3 4 32 33 34 32 33 34 5 20 5 20 12 21 22 12 21 22 12 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 14 2 14 3 15 3 15 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 35 36 37 35 36 -3.2492 114.0912 -119.2426 3.1753 -177.2839 2.2304 -114.7669 117.9778 -0.4017 -179.8792 63.4473 -121.0874 -2.3353 -179.5034 163.4695 -13.7222 -22.5799 160.2283 -122.0862 116.1169 -2.5704 63.6402 -58.1567 -176.844 -13.1179 167.9257 160.5796 -18.3768 -55.248 -178.1637 67.0693 59.37 -63.5457 -178.3127 -177.5007 59.5836 -55.1835 178.0019 -62.0623 57.9812 64.222 -175.8423 -55.7988 -59.3629 60.5728 -179.3837 -61.43 59.4758 179.3446 59.6006 -179.4936 -59.6248 177.8867 -61.2076 58.6613 -1.8118 177.6962 178.6041 -1.888 -1.9229 -177.3739 177.5832 2.1322 179.9326 -0.1214 0.5145 -179.5395 -176.712 3.1431 -1.0954 178.7597 0.552 -179.7362 -179.3936 0.3182 -0.2604 -179.9722 179.8894 0.1776 -114.4986 4.7721 124.6409 64.476 -176.2532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15349999999984 AuxInfo=1/0/N:12,20,9,18,8,16,15,14,19,13,11,10,17,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OOOO1O1NCCCC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s8;s3s10;s11;s13;s14s15;s3s4s6;s6;s5s6;s19;s8;s8;s9;s9;s9;s12;s12;s12;s14;s15;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370361 0.000000 3.059433 4.753694 0.000000 3.191447 4.926806 2.309811 0.000000 4.986159 6.874664 2.350329 4.033841 0.000000 4.374298 6.500808 2.292904 2.336601 2.291259 0.000000 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0.24860 1.17432 0.81407 0.75001 0.54015 0.94455 0.90120 0.79404 0.10576 0.10330 0.24698 1.17436 0.81416 0.75270 0.50698 0.90922 0.93861 0.77667 -0.08020 0.13030 0.24919 1.17443 0.81429 0.79932 0.11641 0.86042 0.80478 0.83512 0.06919 0.12589 0.11008 1.17423 0.81437 0.73090 0.71036 0.94093 0.86658 0.88266 0.18341 0.15041 0.16061 1.17453 0.81415 0.79900 0.20976 0.89320 0.80704 0.79734 0.06795 0.10588 0.11116 1.17415 0.81427 0.72671 0.71237 0.88005 0.93188 0.94532 0.15593 0.20239 0.22910 0.50785 0.27596 0.50986 0.28481 0.50973 0.26086 0.50809 0.25841 0.50763 0.24680 0.51330 0.25581 0.50549 0.20752 0.51488 0.26490 0.51456 0.23064 0.51230 0.23050 0.51745 0.25350 0.51239 0.25412 0.51257 0.25491 0.49993 0.22206 0.50682 0.25303 0.50343 0.22951 0.50676 0.25332 2.0491 -3.0183 -0.9455 3.7686 -92.8825 -106.1942 -122.5163 -6.5137 -6.7919 -3.6053 14.3152 1.0035 -15.3187 -6.5137 -6.7919 -3.6053 117.4499 25.6972 15.4281 -21.6035 -39.0422 -14.2827 -5.7260 -11.0351 -0.6083 -4.3626 -4768.0376 -1629.2002 -873.3742 -161.2238 -37.0520 -67.1868 -119.8588 -19.5978 -113.3031 -1093.6227 -1020.1633 -453.1974 -64.4604 -18.5609 -12.6890 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:12,20,9,18,8,16,15,14,19,13,11,10,17,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OOOO1O1NCCCC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s8;s3s10;s11;s13;s14s15;s3s4s6;s6;s5s6;s19;s8;s8;s9;s9;s9;s12;s12;s12;s14;s15;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410512 0.000000 3.033573 4.785193 0.000000 3.057986 4.870938 2.345391 0.000000 5.575545 7.429654 2.667665 4.142113 0.000000 4.372124 6.549227 2.325341 2.358140 2.372164 0.000000 1.519535 1.513941 4.490444 4.285228 7.077000 5.848438 0.000000 2.485265 2.488498 5.282884 4.350412 7.824151 6.229420 1.533572 0.000000 2.466030 2.467047 5.321763 5.450173 7.730399 6.621176 1.523692 2.589113 0.000000 1.401819 2.313777 2.474660 3.059600 5.122680 4.395479 2.337831 3.364144 3.393340 0.000000 2.325801 1.411172 3.758165 4.229247 6.347109 5.768901 2.349774 3.387683 3.397552 1.412082 0.000000 2.966527 3.014751 5.070741 3.698637 7.555817 5.910844 2.580660 1.542024 3.962948 3.406612 3.458617 0.000000 2.521587 3.629984 1.427345 2.781709 3.932871 3.650306 3.713664 4.628409 4.685524 1.398697 2.435289 4.404388 0.000000 3.650585 2.518224 4.290454 5.026057 6.645251 6.467184 3.719286 4.661299 4.667685 2.463280 1.397556 4.501231 2.864605 0.000000 3.767482 4.190525 2.445215 3.856396 4.333822 4.633680 4.705868 5.638043 5.681966 2.424691 2.792720 5.268865 1.415853 2.473601 0.000000 4.189570 3.756941 3.741901 4.843578 5.735292 5.955850 4.698833 5.643535 5.665627 2.800793 2.403591 5.302291 2.449956 1.423246 1.412201 0.000000 3.243871 5.246474 1.396670 1.250540 2.950362 1.419314 4.690809 5.100066 5.647816 3.096716 4.426394 4.697861 2.416961 5.130658 3.500221 4.722292 0.000000 5.025984 7.277281 3.663084 2.783709 3.677989 1.486874 6.371964 6.443143 7.134630 5.346785 6.701431 6.081411 4.851412 7.538957 5.924584 7.173723 2.454888 0.000000 5.346062 7.450265 2.792080 3.662453 1.253334 1.439247 6.863507 7.444309 7.502227 5.188825 6.531733 7.198752 4.207388 7.057417 4.933180 6.334143 2.532298 2.531005 0.000000 6.501370 8.737741 4.239331 4.855774 2.432965 2.499480 7.995198 8.512635 8.486189 6.541711 7.919485 8.354051 5.665920 8.523986 6.440311 7.837355 3.845357 2.851596 1.526932 0.000000 3.430922 2.722450 6.301773 5.428083 8.880887 7.334215 2.141127 1.107317 2.810828 4.202317 3.907956 2.192963 5.530086 5.067975 6.418497 6.219895 6.189070 7.537814 8.535032 9.605407 0.000000 2.747559 3.431248 5.468579 4.381367 7.840863 6.046478 2.141056 1.107192 2.777212 3.917846 4.241351 2.186877 5.084538 5.580682 6.255236 6.452893 5.106838 6.055691 7.302029 8.210356 1.781489 0.000000 3.434828 2.742928 6.347435 6.362349 8.805061 7.677455 2.165279 2.848322 1.103393 4.249103 3.948740 4.293285 5.597840 5.106313 6.480238 6.268107 6.661235 8.143062 8.590340 9.581771 2.620754 3.127179 0.000000 2.720667 3.432596 5.465882 5.447412 7.698068 6.408520 2.164757 2.856922 1.103279 3.922803 4.241930 4.272848 5.103593 5.573519 6.261336 6.447261 5.617224 6.751782 7.314281 8.136081 3.195749 2.594704 1.795544 0.000000 2.690499 2.676518 5.125963 5.726469 7.423493 6.639263 2.167574 3.527731 1.102130 3.316695 3.304953 4.746694 4.467835 4.421498 5.349628 5.321183 5.703638 7.339694 7.334667 8.335000 3.801964 3.784324 1.793727 1.794036 0.000000 3.358925 2.703007 5.265243 4.151674 7.808993 6.415626 2.865268 2.194105 4.303594 3.387300 3.052766 1.103917 4.351814 3.841010 4.942836 4.722788 5.092017 6.762059 7.616400 8.886699 2.544196 3.108297 4.532342 4.848387 4.956467 0.000000 2.631319 3.403642 4.202034 2.613740 6.573763 4.866041 2.851809 2.195207 4.269933 2.999115 3.449185 1.103544 3.739552 4.477496 4.702148 5.003466 3.673489 5.037456 6.176465 7.331547 3.113516 2.548711 4.836681 4.463844 4.926753 1.792704 0.000000 3.969172 4.013633 5.981066 4.310903 8.349889 6.535479 3.524789 2.182443 4.765556 4.491504 4.541957 1.104582 5.422093 5.522122 6.275534 6.312514 5.425962 6.483871 7.894001 8.964832 2.530209 2.516842 4.967401 4.950555 5.654266 1.784743 1.789656 0.000000 4.499996 2.828180 5.383125 6.017597 7.711807 7.549595 4.253409 5.103672 5.095694 3.454213 2.175274 4.979413 3.957246 1.092707 3.470006 2.204954 6.199323 8.590932 8.148045 9.615795 5.291884 6.111480 5.319261 6.099705 4.864603 4.168444 5.155634 5.923406 0.000000 4.668244 5.281515 2.635528 4.222420 3.804676 4.574872 5.730163 6.626548 6.675637 3.406123 3.885966 6.175685 2.160868 3.470561 1.093368 2.192750 3.674774 5.941556 4.608341 6.097758 7.452252 7.178693 7.516975 7.185065 6.301969 5.880738 5.503094 7.135007 4.385572 0.000000 5.282971 4.676280 4.611676 5.762277 6.292469 6.777758 5.734353 6.649619 6.666760 3.894982 3.398994 6.238348 3.436431 2.178430 2.168570 1.094284 5.609124 8.034979 7.027643 8.530774 7.161129 7.499624 7.205675 7.488939 6.273742 5.559069 5.968350 7.204933 2.535166 2.520268 0.000000 5.345767 7.706146 4.241753 3.622004 4.097767 2.141387 6.657667 6.769938 7.208566 5.855476 7.239839 6.628114 5.470494 8.173283 6.630187 7.878664 3.206266 1.102889 2.862202 2.712967 7.841867 6.240650 8.224190 6.679939 7.396295 7.398804 5.654500 7.019059 9.226566 6.682345 8.779168 0.000000 6.004446 8.170970 4.376460 3.437312 3.920091 2.147595 7.343236 7.340571 8.183853 6.201221 7.520658 6.818153 5.573884 8.250929 6.493130 7.769267 3.173838 1.103708 2.831650 2.922171 8.428775 6.984024 9.180432 7.829220 8.393917 7.449150 5.745911 7.140389 9.298608 6.368563 8.548032 1.801101 0.000000 4.563663 6.722783 3.792768 2.253722 4.453268 2.103359 5.771541 5.631397 6.637306 5.006078 6.282981 5.185998 4.738149 7.203561 5.881168 7.003125 2.442716 1.099193 3.422285 3.931434 6.705307 5.220968 7.579069 6.264874 6.989386 5.930078 4.161975 5.488446 8.207533 6.060460 7.912800 1.795729 1.786398 0.000000 7.106313 9.350533 4.888561 5.069044 3.138829 2.841537 8.580714 8.932955 9.174940 7.170547 8.547240 8.637507 6.298773 9.153366 7.058121 8.457016 4.239731 2.738146 2.193983 1.104997 10.036273 8.593008 10.253843 8.798915 9.123393 9.200512 7.577485 9.140718 10.243625 6.687745 9.134895 2.680396 2.406425 3.823907 0.000000 7.226063 9.382254 4.779825 5.742463 2.519929 3.405964 8.729878 9.369602 9.156411 7.149550 8.485322 9.243778 6.172718 8.977724 6.786394 8.183142 4.642187 3.935313 2.133349 1.099538 10.451538 9.117193 10.259427 8.848271 8.891974 9.712367 8.233300 9.912108 10.058558 6.318100 8.786037 3.795264 3.939925 5.008401 1.790981 0.000000 6.325782 8.655431 4.504527 5.032346 3.188332 2.778159 7.763922 8.272199 8.096957 6.583752 7.984630 8.284109 5.902956 8.734128 6.846026 8.199807 4.082886 2.880763 2.189968 1.104856 9.342431 7.854678 9.183284 7.625857 7.970585 8.914877 7.316694 8.874073 9.818908 6.652134 8.980258 2.337774 3.205050 3.890428 1.784746 1.797990 0.000000 0.5635990 0.2144916 0.1794358 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= 227 227 227 227 227 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 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 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 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 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 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= 11935 NPrTT= 61197 LenC2= 10538 LenP2D= 33545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -972.833278373058 -972.680938011730 0.152340361327 -973.182286823052 -0.501348811322 -973.269174849428 -0.086888026376 -973.307042846125 -0.037867996697 -973.327292458543 -0.020249612418 -973.328702965851 -0.001410507308 -973.328766575674 -0.000063609823 -973.328785715499 -0.000019139824 -973.328985297556 -0.000199582058 -973.328985172807 0.000000124749 -973.328985778995 -0.000000606188 -973.328985881843 -0.000000102848 -973.328985921723 -0.000000039880 -973.328985923561 -0.000000001837 -973.328985923775 -0.000000000214 -973.328985923807 -0.000000000032 -973.328985923796 0.000000000010 -973.328985924 18 9.697682589652e+02 -5.544865371876e+03 1.967223106771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.06173154e-01 -1.18747976e+00 -3.71983914e-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 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 0.014888475 -0.010330421 0.001471652 -0.018322903 -0.003037246 -0.001227676 -0.005913609 -0.002925743 -0.000726727 -0.031495070 -0.019977037 -0.048622410 -0.006853236 0.048649010 0.053562271 0.001153212 -0.012286316 -0.014495790 -0.007675297 -0.012264242 0.004483247 -0.004368116 -0.010340103 -0.002312188 -0.001547247 -0.005360244 0.011888611 -0.016007276 0.015614349 -0.001756911 0.021596288 -0.001436981 -0.000628862 0.009313968 0.005976482 -0.004358507 -0.002097266 0.010266690 0.000361072 -0.003778280 0.006608425 0.000060172 0.008172515 -0.001449896 0.000497001 -0.008558159 0.012367233 -0.001177838 0.039053888 0.014051488 0.044477988 -0.002234004 -0.001089354 -0.003315883 0.006255949 -0.033176024 -0.037630488 0.016671606 -0.004328155 0.006785199 0.001817871 0.000804204 0.003321715 0.000092725 0.001712790 0.002005138 -0.003999156 -0.001727380 -0.002714896 0.002052161 -0.003051132 -0.002559085 0.000895708 0.003048510 -0.000845685 -0.003448294 0.003700895 -0.001379231 -0.001051770 -0.001435833 -0.000623790 -0.002320515 -0.004063095 -0.004615829 -0.004723193 0.001026598 -0.000008822 0.002165476 0.000942815 0.000121463 0.000112679 0.002988699 -0.000365036 0.001589491 -0.000732343 0.000841292 0.001841690 -0.000046649 0.000329505 0.000772979 0.004600076 0.006844281 0.001140089 -0.000408874 -0.004620839 -0.004271639 0.001441973 -0.001266449 -0.000921743 -0.004333168 -0.001797664 0.053562271 0.013146487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -973.346123266421 -973.346138393410 -0.000015126989 -973.346138164344 0.000000229066 -973.346138436339 -0.000000271995 -973.346138440373 -0.000000004034 -973.346138441578 -0.000000001205 -973.346138441748 -0.000000000170 -973.346138441720 0.000000000028 -973.346138442 8 9.688409872011e+02 -5.498048636659e+03 1.944344467586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 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 -18.818588 -18.803845 -18.801475 -18.765117 -18.754343 -14.063377 -10.064008 -10.024939 -10.023510 -9.972988 -9.969029 -9.967489 -9.944105 -9.913775 -9.911686 -9.909904 -9.907913 -9.905089 -9.900204 -9.875116 -1.032893 -1.018894 -0.966152 -0.951902 -0.937798 -0.871153 -0.789050 -0.735228 -0.703546 -0.686548 -0.675914 -0.658885 -0.657490 -0.604788 -0.580490 -0.569997 -0.564284 -0.536377 -0.517657 -0.483493 -0.456953 -0.447765 -0.443814 -0.438627 -0.435482 -0.430446 -0.411250 -0.400341 -0.394561 -0.389079 -0.384561 -0.380498 -0.368816 -0.367460 -0.366711 -0.363501 -0.356370 -0.354602 -0.344012 -0.335072 -0.327645 -0.321153 -0.314127 -0.311640 -0.306195 -0.302678 -0.296609 -0.278851 -0.269617 -0.246809 -0.237695 -0.215198 -0.211248 -0.181464 -0.070045 -0.035493 -0.027219 -0.006551 0.028741 0.043121 0.060774 0.067093 0.070925 0.090836 0.099232 0.107705 0.109421 0.111537 0.119797 0.125739 0.129337 0.133106 0.136902 0.140681 0.148486 0.158084 0.161994 0.165260 0.169738 0.178085 0.178975 0.185515 0.189035 0.189774 0.196113 0.201689 0.204940 0.207603 0.219980 0.221154 0.227816 0.235866 0.243382 0.251306 0.260120 0.264659 0.270260 0.276364 0.279034 0.283655 0.294530 0.303713 0.309156 0.320968 0.328617 0.336083 0.337103 0.348485 0.350536 0.353180 0.355175 0.361341 0.372619 0.374762 0.385436 0.390616 0.393171 0.401986 0.411726 0.415716 0.420758 0.436524 0.441701 0.458884 0.470245 0.477264 0.489698 0.500578 0.511778 0.519071 0.527771 0.561263 0.567757 0.595151 0.610375 0.611099 0.615637 0.621561 0.637597 0.643422 0.647129 0.649332 0.690375 0.691645 0.733392 0.748793 0.770321 0.789845 0.808554 0.815468 0.823440 0.846884 0.873619 0.878503 0.886038 0.904615 0.918955 0.924644 0.936406 0.949323 0.968803 0.979459 0.994712 1.008305 1.012304 1.029629 1.036756 1.051133 1.065215 1.076452 1.091110 1.110607 1.121853 1.122293 1.134659 1.139699 1.146816 1.170242 1.176594 1.206011 1.219827 1.228386 1.238128 1.263438 1.299395 1.325621 1.366983 1.411615 1.441333 1.640755 1.707148 1.746326 1.803602 1.851475 22.279714 22.358190 22.387247 22.462063 22.535669 22.548292 22.564136 22.600952 22.606281 22.621492 22.645238 22.661366 22.670583 22.771648 31.468656 41.523704 41.531943 41.546754 41.573671 41.587184 29.114612 29.115630 29.115872 29.116705 29.116966 22.046042 15.959053 15.961597 15.959190 15.955856 15.952529 15.953864 15.957167 15.954807 15.955070 15.956480 15.954905 15.956798 15.954842 15.956772 2.418352 2.307150 2.556751 2.753833 2.813172 2.180590 1.601719 1.558954 1.646341 1.638607 1.484530 1.648365 1.684004 1.808514 1.499477 1.713879 1.712522 1.596933 1.815341 1.681960 1.508670 1.459363 1.624746 1.279591 1.320071 1.323024 2.042012 1.380664 1.265306 1.106069 1.327866 1.533180 1.401332 1.398282 1.265093 1.446967 1.694840 1.648274 1.716253 1.478917 1.626491 1.656670 1.312858 2.346315 1.545058 1.891875 1.289903 1.810356 1.996743 2.368912 2.142662 2.234489 1.876080 1.965810 2.216782 1.748937 1.653186 2.350863 2.381406 2.346942 2.424420 1.246956 1.826627 1.577311 1.694532 1.498592 1.270929 1.725349 1.529095 1.086935 1.210191 1.251204 1.454219 1.342242 1.363077 1.724049 1.202930 1.387210 1.789130 1.034657 1.234050 1.625193 1.054730 1.375804 2.030345 1.102740 1.744678 1.366504 1.420119 1.599440 1.344462 1.450905 1.702204 1.445357 1.602330 1.451315 1.783502 1.699843 1.630158 1.469521 1.803364 1.655981 1.850794 1.666341 1.545018 2.086439 2.009734 1.677908 1.938314 1.659586 1.670404 1.686531 1.864074 2.055561 1.943301 1.657217 1.845610 1.846292 2.355068 2.147851 2.152306 2.076249 2.211964 2.050890 2.066556 2.119902 2.958845 3.387574 1.944389 2.103270 1.736513 2.026474 2.105269 1.902539 2.979215 2.485919 2.509035 2.254751 2.075706 2.245052 2.210395 2.181159 2.611359 2.625260 2.495104 2.530586 2.542319 2.611617 2.770145 2.669531 2.776054 2.817292 2.735069 2.738397 2.887847 2.854939 2.925064 2.918076 2.880173 2.829808 2.934036 3.030459 2.811834 2.837927 2.647248 2.903439 2.787323 2.799287 2.737612 2.741869 2.761531 2.679919 2.801436 2.738714 2.653803 2.682130 2.700167 2.932824 2.935660 2.905662 3.058815 2.698249 2.858410 2.977465 2.870879 2.950776 2.797229 3.647720 3.076046 5.111235 5.174307 5.440279 5.539705 5.515651 57.404718 57.394993 57.405037 57.415968 57.394230 57.404828 57.404992 57.400524 57.388988 57.389042 57.396793 57.381462 57.398796 57.384723 80.073624 105.846118 105.847099 105.841353 105.837497 105.841735 9.688409872011D+02 PT7739.900S 2017-11-19T19:39:32.000+01:00 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 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 -0.259376 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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 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 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 1.13242 0.85921 0.95046 0.93579 1.06570 1.01656 1.32170 0.28776 0.24317 0.45652 1.13241 0.85923 0.95003 0.93245 1.13264 0.94791 1.32405 0.36028 0.17820 0.46367 1.13233 0.85931 0.94774 0.90367 1.07099 1.20369 1.16581 0.27149 0.35448 0.35883 1.13252 0.85915 0.97389 0.86055 1.20882 1.10737 1.06609 0.35887 0.38590 0.28964 1.13255 0.85913 0.98013 0.85658 1.26561 1.03146 1.07132 0.41040 0.23046 0.35853 1.15924 0.83104 0.82467 0.70826 0.95782 1.03028 1.08443 0.11611 0.20707 0.28816 1.17479 0.81363 0.77712 0.46857 0.64209 0.77658 0.96390 0.04046 -0.02772 0.07418 1.17428 0.81421 0.72848 0.60663 0.92714 0.89247 0.85064 0.16099 0.14443 0.05147 1.17421 0.81428 0.72803 0.68820 0.93272 0.92012 0.87832 0.20123 0.19584 0.15410 1.17431 0.81388 0.76739 0.30467 0.95461 0.76659 0.86442 0.03883 -0.00739 0.20867 1.17438 0.81392 0.77219 0.30879 0.82936 0.88440 0.84923 0.03746 -0.10254 0.20912 1.17421 0.81434 0.72102 0.71175 0.94399 0.90905 0.86496 0.23864 0.18882 0.15145 1.17434 0.81397 0.76275 0.33105 0.74267 0.93546 0.88191 -0.03695 -0.08267 0.20382 1.17432 0.81415 0.74559 0.55289 0.94555 0.88996 0.80037 0.14514 0.05921 0.25150 1.17435 0.81409 0.75021 0.55403 0.93974 0.89950 0.78573 0.10012 0.10122 0.24610 1.17439 0.81419 0.75271 0.51787 0.89843 0.93616 0.77323 -0.06717 0.12728 0.25415 1.17451 0.81432 0.80091 0.13712 0.85173 0.79523 0.81738 0.06093 0.13271 0.10981 1.17424 0.81436 0.73317 0.71162 0.96427 0.82324 0.90331 0.20011 0.12630 0.15934 1.17463 0.81418 0.79818 0.24709 0.85721 0.84359 0.75051 0.08609 0.06079 0.14590 1.17419 0.81429 0.72684 0.71820 0.87883 0.92984 0.93032 0.16933 0.21102 0.20627 0.50978 0.28248 0.51003 0.28388 0.50651 0.26629 0.50658 0.26695 0.50705 0.24871 0.50992 0.26029 0.50611 0.21444 0.51090 0.27525 0.51119 0.23744 0.50948 0.22560 0.51481 0.25466 0.51202 0.25285 0.51150 0.25018 0.50399 0.21640 0.50556 0.25477 0.50509 0.22780 0.50476 0.25702 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 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 -0.269293 -0.280861 -0.268328 -0.242813 -0.196164 -0.207080 0.296403 -0.350747 -0.687034 0.114006 0.223680 -0.718233 0.273644 -0.378684 -0.365091 -0.181239 0.305368 -0.609980 0.221835 -0.759126 0.207740 0.206093 0.227204 0.226466 0.244244 0.229795 0.279452 0.213847 0.251369 0.264921 0.230533 0.235125 0.238327 0.279614 0.239673 0.267114 0.238218 0.00000 4.30678575e-01 -1.48359197e+00 -1.11820567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0947 -3.7709 -0.2842 3.9369 -97.2340 -106.9836 -121.1917 -10.7689 -5.0447 -2.8066 11.2357 1.4862 -12.7219 -10.7689 -5.0447 -2.8066 85.0401 11.0579 22.0160 -37.9649 -62.5574 -10.9003 -4.4675 -12.3551 0.7792 -4.6845 -5096.5889 -1735.1362 -797.8242 -301.4462 -71.7603 -147.0599 -146.0579 -24.1035 -144.5495 -1190.7686 -1040.7468 -462.3909 -74.8845 -32.7043 -25.5030 0 -973.3461384 8.457E-9 1.022E-5 8.3534958,1.1049481,-9.4584439,-8.0064026,-3.7506275,-2.0866045 C01 [X(C14H17N1O5)] 0.4306786 -1.483592 -0.1118206 @ -0.000007327 -0.000000741 -0.000001472 0.000002695 0.000027225 0.000009374 -0.000001514 0.000004692 0.000000006 0.000025848 0.000007170 0.000017366 -0.000003073 -0.000001113 0.000005060 0.000024254 0.000012995 -0.000008523 0.000018385 -0.000030511 0.000002521 -0.000013728 0.000003545 0.000010441 -0.000000768 0.000010757 -0.000012117 0.000002612 0.000002640 0.000008880 -0.000014250 -0.000024143 0.000002070 -0.000001223 -0.000002689 -0.000006997 0.000000725 0.000000178 -0.000000813 0.000004311 0.000007880 -0.000000131 0.000004795 -0.000004131 -0.000000578 -0.000010666 -0.000002832 0.000000580 -0.000032491 -0.000019238 -0.000018801 -0.000006014 0.000001360 -0.000012400 -0.000005400 -0.000000600 0.000006875 0.000019695 0.000031996 -0.000034929 0.000006351 -0.000006985 -0.000004065 0.000005440 -0.000002762 0.000003224 0.000004834 -0.000005098 0.000003782 0.000006635 0.000000438 0.000005653 -0.000000233 -0.000000901 0.000006005 0.000000013 -0.000002005 0.000002678 -0.000003346 -0.000002900 -0.000001204 -0.000001146 -0.000000307 0.000002316 -0.000002676 -0.000003955 0.000002545 -0.000004595 0.000002488 -0.000001386 -0.000000832 -0.000000480 0.000001934 -0.000000276 -0.000000491 -0.000000340 -0.000008394 0.000000714 0.000003191 -0.000003758 0.000002769 -0.000006512 0.000004163 -0.000008003 0.000012501 0.000003612 0.000001736 -0.000004281 -0.000012654 0.000001299 0.000007548 262.15349999999984 AuxInfo=1/0/N:12,20,9,18,8,16,15,14,19,13,11,10,17,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OOOO1O1NCCCC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s8;s3s10;s11;s13;s14s15;s3s4s6;s6;s5s6;s19;s8;s8;s9;s9;s9;s12;s12;s12;s14;s15;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000211387 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:12,20,9,18,8,16,15,14,19,13,11,10,17,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OOOO1O1NCCCC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s8;s3s10;s11;s13;s14s15;s3s4s6;s6;s5s6;s19;s8;s8;s9;s9;s9;s12;s12;s12;s14;s15;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18954.inp" -scrdir="/scratch/" chk=000211387-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 000211387 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 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 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 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 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| 0.000100 0.000035 0.144142 0.028478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.763276e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.5170365058 234 548 234 74 74 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 0 262.15349999999984 AuxInfo=1/0/N:12,20,9,18,8,16,15,14,19,13,11,10,17,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OOOO1O1NCCCC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s8;s3s10;s11;s13;s14s15;s3s4s6;s6;s5s6;s19;s8;s8;s9;s9;s9;s12;s12;s12;s14;s15;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410512 0.000000 3.033574 4.785193 0.000000 3.057986 4.870938 2.345391 0.000000 5.575545 7.429654 2.667665 4.142113 0.000000 4.372124 6.549228 2.325341 2.358140 2.372163 0.000000 1.519535 1.513940 4.490445 4.285229 7.077001 5.848439 0.000000 2.485264 2.488498 5.282884 4.350412 7.824151 6.229419 1.533572 0.000000 2.466031 2.467048 5.321764 5.450173 7.730400 6.621177 1.523692 2.589113 0.000000 1.401819 2.313776 2.474661 3.059600 5.122680 4.395479 2.337831 3.364144 3.393340 0.000000 2.325802 1.411172 3.758165 4.229247 6.347109 5.768901 2.349774 3.387683 3.397552 1.412082 0.000000 2.966527 3.014751 5.070741 3.698637 7.555817 5.910844 2.580661 1.542025 3.962949 3.406612 3.458617 0.000000 2.521587 3.629984 1.427344 2.781710 3.932870 3.650306 3.713664 4.628409 4.685525 1.398698 2.435289 4.404388 0.000000 3.650585 2.518224 4.290454 5.026057 6.645251 6.467184 3.719286 4.661299 4.667686 2.463280 1.397556 4.501231 2.864605 0.000000 3.767482 4.190525 2.445214 3.856396 4.333822 4.633679 4.705868 5.638042 5.681966 2.424692 2.792720 5.268865 1.415852 2.473601 0.000000 4.189571 3.756941 3.741902 4.843579 5.735293 5.955850 4.698833 5.643535 5.665628 2.800794 2.403591 5.302291 2.449956 1.423245 1.412202 0.000000 3.243871 5.246474 1.396670 1.250540 2.950362 1.419314 4.690810 5.100065 5.647816 3.096716 4.426394 4.697861 2.416961 5.130658 3.500220 4.722293 0.000000 5.025984 7.277281 3.663084 2.783708 3.677988 1.486874 6.371964 6.443142 7.134630 5.346785 6.701430 6.081410 4.851412 7.538957 5.924583 7.173723 2.454887 0.000000 5.346063 7.450265 2.792081 3.662452 1.253334 1.439247 6.863507 7.444308 7.502228 5.188825 6.531733 7.198752 4.207388 7.057417 4.933180 6.334144 2.532298 2.531004 0.000000 6.501370 8.737741 4.239330 4.855773 2.432964 2.499479 7.995198 8.512634 8.486189 6.541711 7.919485 8.354050 5.665920 8.523985 6.440310 7.837355 3.845357 2.851596 1.526932 0.000000 3.430921 2.722449 6.301773 5.428084 8.880888 7.334216 2.141127 1.107318 2.810828 4.202317 3.907956 2.192964 5.530086 5.067975 6.418497 6.219895 6.189070 7.537815 8.535032 9.605407 0.000000 2.747559 3.431248 5.468579 4.381367 7.840863 6.046478 2.141057 1.107191 2.777213 3.917845 4.241351 2.186877 5.084538 5.580682 6.255236 6.452894 5.106838 6.055690 7.302029 8.210355 1.781490 0.000000 3.434828 2.742929 6.347436 6.362350 8.805062 7.677456 2.165280 2.848322 1.103393 4.249104 3.948741 4.293286 5.597841 5.106314 6.480238 6.268108 6.661236 8.143062 8.590340 9.581771 2.620754 3.127180 0.000000 2.720667 3.432596 5.465882 5.447412 7.698068 6.408521 2.164757 2.856922 1.103279 3.922803 4.241930 4.272848 5.103593 5.573519 6.261336 6.447261 5.617224 6.751781 7.314282 8.136081 3.195749 2.594704 1.795544 0.000000 2.690499 2.676518 5.125964 5.726469 7.423494 6.639264 2.167574 3.527731 1.102130 3.316695 3.304953 4.746695 4.467835 4.421498 5.349628 5.321184 5.703638 7.339694 7.334667 8.335000 3.801964 3.784325 1.793727 1.794037 0.000000 3.358925 2.703007 5.265244 4.151675 7.808994 6.415626 2.865268 2.194105 4.303594 3.387300 3.052766 1.103916 4.351814 3.841010 4.942836 4.722789 5.092018 6.762059 7.616401 8.886698 2.544196 3.108297 4.532343 4.848387 4.956468 0.000000 2.631319 3.403642 4.202034 2.613740 6.573763 4.866041 2.851809 2.195207 4.269933 2.999114 3.449184 1.103544 3.739552 4.477496 4.702148 5.003467 3.673488 5.037456 6.176464 7.331546 3.113517 2.548711 4.836682 4.463844 4.926754 1.792704 0.000000 3.969172 4.013633 5.981066 4.310904 8.349890 6.535480 3.524789 2.182443 4.765556 4.491504 4.541957 1.104582 5.422094 5.522123 6.275534 6.312515 5.425963 6.483871 7.894002 8.964832 2.530209 2.516841 4.967401 4.950555 5.654266 1.784743 1.789657 0.000000 4.499996 2.828179 5.383124 6.017596 7.711807 7.549595 4.253408 5.103671 5.095695 3.454212 2.175273 4.979412 3.957246 1.092707 3.470006 2.204954 6.199323 8.590932 8.148045 9.615794 5.291883 6.111480 5.319261 6.099705 4.864602 4.168444 5.155634 5.923406 0.000000 4.668244 5.281515 2.635527 4.222419 3.804676 4.574871 5.730163 6.626548 6.675637 3.406124 3.885966 6.175685 2.160867 3.470561 1.093368 2.192751 3.674774 5.941555 4.608341 6.097758 7.452252 7.178693 7.516975 7.185065 6.301969 5.880739 5.503094 7.135007 4.385572 0.000000 5.282972 4.676280 4.611676 5.762277 6.292469 6.777758 5.734353 6.649620 6.666761 3.894982 3.398994 6.238348 3.436431 2.178430 2.168570 1.094284 5.609124 8.034979 7.027644 8.530774 7.161129 7.499625 7.205676 7.488939 6.273742 5.559070 5.968350 7.204934 2.535166 2.520269 0.000000 5.345768 7.706146 4.241753 3.622004 4.097766 2.141387 6.657668 6.769937 7.208566 5.855476 7.239839 6.628114 5.470494 8.173283 6.630187 7.878664 3.206266 1.102889 2.862201 2.712966 7.841867 6.240650 8.224191 6.679939 7.396295 7.398804 5.654500 7.019060 9.226565 6.682344 8.779168 0.000000 6.004446 8.170970 4.376460 3.437312 3.920091 2.147596 7.343236 7.340571 8.183854 6.201222 7.520658 6.818153 5.573884 8.250929 6.493129 7.769267 3.173838 1.103708 2.831650 2.922170 8.428775 6.984024 9.180433 7.829220 8.393917 7.449150 5.745911 7.140390 9.298607 6.368563 8.548032 1.801101 0.000000 4.563663 6.722782 3.792768 2.253722 4.453269 2.103360 5.771541 5.631396 6.637306 5.006078 6.282981 5.185998 4.738149 7.203561 5.881168 7.003125 2.442716 1.099194 3.422285 3.931434 6.705307 5.220967 7.579069 6.264873 6.989386 5.930078 4.161975 5.488446 8.207532 6.060460 7.912800 1.795729 1.786398 0.000000 7.106313 9.350534 4.888561 5.069044 3.138828 2.841537 8.580715 8.932955 9.174940 7.170548 8.547240 8.637507 6.298773 9.153367 7.058121 8.457017 4.239731 2.738146 2.193983 1.104997 10.036273 8.593008 10.253843 8.798916 9.123394 9.200512 7.577485 9.140719 10.243625 6.687745 9.134895 2.680396 2.406425 3.823907 0.000000 7.226064 9.382254 4.779825 5.742463 2.519929 3.405964 8.729879 9.369602 9.156412 7.149551 8.485323 9.243779 6.172718 8.977724 6.786394 8.183142 4.642187 3.935314 2.133349 1.099539 10.451539 9.117194 10.259428 8.848272 8.891974 9.712367 8.233300 9.912109 10.058558 6.318100 8.786037 3.795264 3.939926 5.008402 1.790981 0.000000 6.325782 8.655432 4.504528 5.032346 3.188331 2.778159 7.763923 8.272198 8.096958 6.583753 7.984630 8.284109 5.902956 8.734128 6.846026 8.199807 4.082885 2.880763 2.189967 1.104856 9.342432 7.854678 9.183285 7.625857 7.970586 8.914877 7.316693 8.874074 9.818908 6.652134 8.980258 2.337774 3.205050 3.890428 1.784746 1.797990 0.000000 C14H17NO5 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 0 262.15349999999984 AuxInfo=1/0/N:12,20,9,18,8,16,15,14,19,13,11,10,17,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OOOO1O1NCCCC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s8;s3s10;s11;s13;s14s15;s3s4s6;s6;s5s6;s19;s8;s8;s9;s9;s9;s12;s12;s12;s14;s15;s16;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5635990 0.2144915 0.1794358 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= 11935 NPrTT= 61197 LenC2= 10538 LenP2D= 33545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -972.852315596954 -972.981943020106 -0.129627423152 -973.113935413670 -0.131992393564 -972.276817210403 0.837118203267 -973.289068440162 -1.012251229759 -973.342071320112 -0.053002879950 -973.345854970089 -0.003783649976 -973.346050547934 -0.000195577846 -973.346084457555 -0.000033909620 -973.346092018169 -0.000007560614 -973.346151200768 -0.000059182599 -973.346151347039 -0.000000146271 -973.346151393578 -0.000000046539 -973.346151538618 -0.000000145040 -973.346151554683 -0.000000016065 -973.346151555204 -0.000000000520 -973.346151555291 -0.000000000087 -973.346151555297 -0.000000000006 -973.346151555 18 9.688408607974e+02 -5.498048473818e+03 1.944344424960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501065. 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= 27495 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= 1.18D-14 1.00D-09 XBig12= 3.46D+02 8.69D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.58D+02 2.91D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.15D-01 5.31D-02. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.03D-04 8.62D-04. 73 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.12D-08 2.57D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.63D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.10D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 530 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.443 2.165 195.604 5.012 -7.044 121.389 355.497 15.888 378.106 18.976 -11.623 199.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3025.200S 2017-11-19T19:52:20.000+01:00 -18.81858 -18.80385 -18.80147 -18.76511 -18.75435 -14.06337 -10.06400 -10.02494 -10.02351 -9.97299 -9.96903 -9.96749 -9.94410 -9.91378 -9.91170 -9.90991 -9.90792 -9.90509 -9.90020 -9.87512 -1.03289 -1.01889 -0.96615 -0.95190 -0.93780 -0.87115 -0.78906 -0.73523 -0.70355 -0.68655 -0.67592 -0.65888 -0.65749 -0.60479 -0.58049 -0.57000 -0.56428 -0.53638 -0.51766 -0.48349 -0.45695 -0.44776 -0.44382 -0.43863 -0.43548 -0.43045 -0.41125 -0.40034 -0.39456 -0.38908 -0.38456 -0.38050 -0.36882 -0.36746 -0.36671 -0.36350 -0.35637 -0.35460 -0.34401 -0.33507 -0.32765 -0.32115 -0.31413 -0.31164 -0.30620 -0.30268 -0.29661 -0.27885 -0.26961 -0.24680 -0.23769 -0.21520 -0.21125 -0.18146 -0.07004 -0.03549 -0.02722 -0.00655 0.02874 0.04312 0.06077 0.06709 0.07093 0.09084 0.09923 0.10771 0.10942 0.11154 0.11980 0.12576 0.12933 0.13311 0.13690 0.14068 0.14847 0.15809 0.16200 0.16526 0.16974 0.17809 0.17899 0.18551 0.18904 0.18977 0.19611 0.20169 0.20494 0.20761 0.22000 0.22116 0.22782 0.23585 0.24337 0.25132 0.26011 0.26464 0.27026 0.27636 0.27902 0.28366 0.29453 0.30372 0.30916 0.32100 0.32863 0.33608 0.33711 0.34847 0.35053 0.35317 0.35516 0.36134 0.37261 0.37475 0.38543 0.39061 0.39317 0.40195 0.41171 0.41571 0.42076 0.43649 0.44169 0.45889 0.47025 0.47726 0.48971 0.50058 0.51181 0.51907 0.52778 0.56126 0.56776 0.59514 0.61038 0.61109 0.61567 0.62156 0.63762 0.64337 0.64712 0.64932 0.69038 0.69164 0.73338 0.74878 0.77034 0.78986 0.80856 0.81548 0.82345 0.84691 0.87364 0.87850 0.88606 0.90464 0.91895 0.92466 0.93642 0.94933 0.96881 0.97948 0.99470 1.00833 1.01231 1.02962 1.03675 1.05114 1.06522 1.07644 1.09112 1.11060 1.12185 1.12230 1.13466 1.13970 1.14681 1.17025 1.17660 1.20602 1.21978 1.22837 1.23814 1.26343 1.29940 1.32561 1.36699 1.41163 1.44133 1.64077 1.70714 1.74633 1.80358 1.85146 22.27971 22.35820 22.38725 22.46206 22.53567 22.54829 22.56413 22.60095 22.60628 22.62149 22.64524 22.66136 22.67058 22.77164 31.46867 41.52370 41.53195 41.54676 41.57367 41.58718 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 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 -0.269312 -0.280839 -0.268342 -0.242862 -0.196213 -0.207087 0.296250 -0.350713 -0.686961 0.114078 0.223422 -0.718248 0.273642 -0.378526 -0.365105 -0.181120 0.305407 -0.609865 0.221937 -0.759206 0.207753 0.206096 0.227183 0.226446 0.244228 0.229811 0.279461 0.213846 0.251369 0.264922 0.230519 0.235096 0.238292 0.279573 0.239689 0.267139 0.238238 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 -0.269312 -0.280839 -0.268342 -0.242862 -0.196213 -0.207087 0.296250 0.063136 0.010895 0.114078 0.223422 0.004871 0.273642 -0.127157 -0.100183 0.049400 0.305407 0.143097 0.221937 -0.014141 0.00000 3.33007007e-01 -1.49258725e+00 2.46826962e-01 2.11443066e+02 2.16473682e+00 1.95604262e+02 5.01247210e+00 -7.04431866e+00 1.21389100e+02 -10.7241 -0.0007 -0.0006 -0.0004 1.2053 3.4973 14.4740 33.5457 45.0216 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 12.6176 33.4225 44.9337 49.6111 58.9485 85.0718 93.9735 105.4454 134.8847 151.6222 185.2773 187.0784 202.4712 218.4528 241.7565 251.0737 267.8652 279.4433 319.2142 330.9072 336.2060 364.7560 385.2771 399.4574 478.0691 506.8851 515.6244 527.2390 545.7432 552.4181 569.3684 591.1549 594.5492 619.4856 697.6378 704.9083 707.6479 722.1286 743.6150 751.9532 784.7475 801.4103 829.5135 876.7914 895.6270 918.8871 948.2974 976.9970 998.3496 1000.8560 1023.4596 1031.1312 1045.2743 1061.0197 1099.0016 1104.7716 1119.6486 1124.4565 1162.7728 1175.7299 1183.7455 1218.8833 1226.5384 1240.3075 1257.5827 1272.9571 1285.5642 1344.8584 1378.5382 1388.2051 1397.6908 1406.8083 1427.0642 1440.7396 1447.8285 1452.6263 1459.8369 1461.9587 1465.0968 1468.6391 1477.7803 1482.8118 1497.4431 1499.1267 1613.5302 1619.3321 1637.1054 1643.5648 2991.7135 2994.3366 2995.1216 3000.6589 3004.7170 3048.1502 3081.9682 3086.9917 3088.5378 3101.5518 3107.9720 3114.3619 3132.5871 3134.6838 3152.2392 3176.4635 3186.8001 4.3639 4.0246 4.5034 3.4825 3.6883 2.6816 1.5359 3.4523 3.6422 3.7297 1.2458 1.2274 2.8111 2.3287 4.2053 1.6858 2.2987 4.2753 4.6019 4.0092 3.3632 3.3761 3.5871 4.8510 3.9525 5.2471 4.8470 4.3174 4.0586 4.5727 3.1982 5.8727 4.7657 5.8136 6.7977 6.8993 6.9008 3.7134 3.6092 2.7474 2.6437 1.4565 5.2372 1.3853 2.0217 3.9653 1.3036 2.4197 1.3714 2.0920 1.5293 1.6995 1.8781 3.4123 3.9488 2.5508 1.6600 1.7533 1.2791 3.1314 3.4067 2.5163 2.2112 4.0554 3.3346 1.2330 3.6760 1.7668 1.2346 1.2581 1.2027 4.3827 1.1495 1.0805 1.0844 3.0649 1.1252 1.0522 1.0501 4.0003 1.0573 1.0411 1.0471 1.0543 9.5490 8.7933 9.5627 9.4415 1.0435 1.0509 1.0376 1.0350 1.0366 1.1009 1.0977 1.0994 1.1030 1.1016 1.0998 1.1008 1.0991 1.0992 1.0874 1.0930 1.0986 0.0004 0.0026 0.0054 0.0051 0.0076 0.0114 0.0080 0.0226 0.0390 0.0505 0.0252 0.0253 0.0679 0.0655 0.1448 0.0626 0.0972 0.1967 0.2763 0.2587 0.2240 0.2647 0.3137 0.4561 0.5322 0.7943 0.7593 0.7071 0.7122 0.8222 0.6109 1.2092 0.9925 1.3145 1.9493 2.0199 2.0360 1.1409 1.1759 0.9153 0.9592 0.5512 2.1232 0.6275 0.9555 1.9726 0.6907 1.3608 0.8053 1.2347 0.9438 1.0646 1.2090 2.2633 2.8101 1.8343 1.2261 1.3061 1.0189 2.5504 2.8125 2.2026 1.9599 3.6757 3.1072 1.1772 3.5795 1.8827 1.3824 1.4285 1.3843 5.1104 1.3793 1.3214 1.3393 3.8105 1.4128 1.3250 1.3280 5.0836 1.3604 1.3487 1.3834 1.3960 14.6474 13.5855 15.1003 15.0267 5.5029 5.5517 5.4843 5.4907 5.5138 6.0267 6.1431 6.1729 6.1990 6.2435 6.2593 6.2909 6.3549 6.3640 6.3663 6.4976 6.5736 0.2871 1.2119 8.0926 0.9508 0.2321 2.0157 1.9877 0.8321 1.7359 2.4164 0.4770 0.3829 2.1352 0.5588 0.0636 0.2296 1.1467 0.9176 5.1480 0.0671 3.6397 1.4110 17.7706 1.3344 0.0985 10.6191 0.8241 6.0696 4.0272 1.1785 3.7123 8.7323 13.9023 2.0299 3.9759 1.6485 27.8704 20.0144 31.3143 35.2870 44.7310 20.1240 9.2345 0.6013 37.2737 10.5814 2.2431 143.0064 34.2187 16.8488 27.8205 6.1567 27.9873 54.6563 127.4129 516.9127 5.6564 70.3469 41.5077 70.8377 16.3925 82.7503 141.5835 94.5824 138.9698 4.0874 410.4947 16.6137 61.2972 26.0641 16.5972 41.1801 67.5647 3.0217 19.0404 43.0272 4.6490 11.4925 11.8292 127.9322 23.7043 12.6211 33.1558 21.1440 6.4617 68.5391 204.2286 225.2326 30.4431 20.8177 1.2128 54.1500 15.9407 10.2340 10.8067 33.1216 24.0737 6.3531 16.8683 19.4500 2.6970 6.8912 8.5690 2.8881 5.6599 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 0.05 0.02 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