Gaussian 09 GINC-KIMIK2034 CBGUSER 000222977 EM64L-G09RevD.01 4-Dec-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 230.15469999999988 0 1 AuxInfo=1/0/N:17,18,14,13,12,11,8,7,15,16,10,9,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s4;s1s3;s15;s16;s5;s6;s7;s7;s8;s8;s4;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25293.inp" -scrdir="/scratch/" chk=000222977.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 000222977 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 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 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 6 16 15 16 5 15 25 6 9 19 7 20 8 21 22 10 23 24 10 11 12 13 26 14 27 14 28 29 17 18 30 31 32 33 34 35 1.4699 1.3769 1.2181 1.2089 1.4862 1.4027 1.014 1.5506 1.5147 1.136 1.5254 1.1151 1.5293 1.1079 1.111 1.5026 1.1081 1.1145 1.4052 1.4051 1.4057 1.3945 1.091 1.3945 1.0884 1.3998 1.088 1.0888 1.5024 1.4881 1.1033 1.0974 1.0979 1.1024 1.1025 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 15 4 4 4 6 6 9 1 1 1 5 5 7 6 6 6 8 8 21 7 7 7 10 10 23 5 5 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 2 2 4 1 1 3 15 15 15 30 30 31 16 16 16 33 33 34 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 15 25 25 6 9 19 9 19 19 5 7 20 7 20 20 8 21 22 21 22 22 10 23 24 23 24 24 10 11 11 9 12 12 13 26 26 14 27 27 14 28 28 13 29 29 4 17 17 3 18 18 30 31 32 31 32 32 33 34 35 34 35 35 118.1787 121.0282 116.3993 121.8465 107.5705 109.4493 108.8756 114.847 107.2409 108.7085 102.1141 109.8097 107.082 114.216 111.6411 111.3471 111.4183 109.2864 109.4921 110.3908 110.203 105.8948 112.4951 109.7592 109.2423 111.0936 108.0767 105.9324 122.4295 117.9962 119.5718 121.3803 119.0971 119.4891 120.5945 119.6079 119.7968 120.5167 119.7878 119.6951 119.8107 120.09 120.0988 120.011 120.0162 119.9722 120.7283 124.3563 114.9069 121.8351 108.8427 129.3222 109.7219 112.4925 112.4342 106.9828 106.8713 108.041 110.5404 112.4279 110.9459 107.4086 107.1739 108.1288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 6 6 15 15 15 25 25 25 5 5 25 25 4 4 4 9 9 9 19 19 19 4 4 6 6 19 19 1 1 1 5 5 5 20 20 20 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 5 5 11 11 5 5 10 10 8 8 9 9 9 9 26 26 10 10 27 27 11 11 28 28 2 2 2 4 4 4 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 16 16 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 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 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 5 7 20 3 18 6 9 19 6 9 19 2 17 2 17 1 7 20 1 7 20 1 7 20 10 11 10 11 10 11 8 21 22 8 21 22 8 21 22 10 23 24 10 23 24 10 23 24 9 12 9 12 9 12 8 12 8 12 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 30 31 32 30 31 32 33 34 35 33 34 35 160.8256 -77.6257 43.4026 2.3755 -177.6435 113.6105 -120.9916 -2.2911 -75.9776 49.4203 168.1208 -3.3829 177.6305 -173.2674 7.746 -147.6823 93.8546 -33.5797 90.2091 -28.254 -155.6883 -30.7087 -149.1718 83.3939 -118.4247 62.1565 2.6612 -176.7576 122.7711 -56.6477 -60.9787 176.7597 61.1869 53.012 -69.2497 175.1775 -179.403 58.3353 -57.2375 -51.6083 -175.8481 68.4095 70.0143 -54.2255 -169.9679 -173.3625 62.3977 -53.3447 27.1281 -154.9854 150.6274 -31.4861 -93.5619 84.3246 -2.3856 179.736 177.0243 -0.854 -179.735 0.5899 0.829 -178.846 -177.6282 2.1458 0.2989 -179.9271 -0.2363 -179.9679 179.4382 -0.2934 0.2955 -179.9668 -179.4786 0.2591 -0.3279 179.9343 179.4037 -0.3341 -1.0234 117.9409 -119.8106 177.9214 -63.1143 59.1342 114.5116 -5.5076 -126.7341 -65.5093 174.4716 53.245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9251 LenP2D= 30256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.62D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00039 0.00206 0.00283 0.00628 0.00709 0.00824 0.01088 0.01287 0.01579 0.01744 0.02070 0.02082 0.02093 0.02121 0.02128 0.02140 0.02316 0.02906 0.03231 0.03607 0.04344 0.04394 0.04494 0.04958 0.05255 0.05699 0.05804 0.06363 0.06594 0.06751 0.06884 0.07212 0.07438 0.08080 0.08653 0.09484 0.11473 0.13388 0.15481 0.15568 0.15912 0.15992 0.16000 0.16000 0.16004 0.16031 0.16163 0.16320 0.16663 0.16994 0.17708 0.19857 0.21671 0.22000 0.22585 0.23138 0.23468 0.24295 0.24513 0.25344 0.26546 0.27220 0.27967 0.28731 0.29294 0.30326 0.30837 0.31621 0.31848 0.32101 0.32141 0.32569 0.32794 0.32879 0.33055 0.33282 0.33441 0.33535 0.33766 0.33979 0.34132 0.34610 0.34706 0.34970 0.35006 0.35112 0.36826 0.40130 0.41368 0.43956 0.44304 0.45353 0.45795 0.45870 0.47505 0.51106 0.86327 0.97920 RFO step: Lambda=-1.19333022D-08. 1 2 3 0.00152338 0.00000418 0.00000000 0.00000403 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.83596 2.64659 2.39875 2.36557 2.80360 2.62211 1.92989 2.92354 2.88875 2.09145 2.90089 2.08507 2.91406 2.09457 2.08487 2.88006 2.09010 2.09460 2.68794 2.68073 2.68170 2.66310 2.07319 2.66399 2.07373 2.67554 2.07008 2.07072 2.88295 2.85964 2.08611 2.08517 2.08594 2.08924 2.08062 2.07966 2.03325 2.12246 2.05873 2.10023 1.91360 1.90734 1.85803 1.98447 1.86425 1.93166 1.83208 1.92180 1.87873 1.96116 1.91628 1.94856 1.93495 1.87666 1.91327 1.92712 1.93716 1.87268 1.97198 1.92265 1.89598 1.91950 1.89261 1.85715 2.12861 2.06672 2.08769 2.12042 2.09033 2.07203 2.11468 2.07542 2.09308 2.11948 2.07526 2.08844 2.08373 2.09863 2.10082 2.08873 2.09631 2.09814 2.12176 2.13958 2.02185 2.15030 1.92863 2.20397 1.90457 1.90158 1.98364 1.86982 1.89941 1.90150 1.90348 1.93877 1.91628 1.88216 1.88877 1.93316 2.73118 -1.43742 0.69037 0.06162 -3.05570 1.44549 -2.65180 -0.56501 -1.75986 0.42604 2.51282 -0.02861 3.11307 -3.10495 0.03673 -2.76789 1.42678 -0.75295 1.37453 -0.71398 -2.89371 -0.76135 -2.84986 1.25359 -1.91585 1.20573 0.22835 -2.93325 2.32660 -0.83501 -0.99778 -3.10590 1.14689 1.03770 -1.07041 -3.10082 -3.08360 1.09147 -0.93893 -0.84659 -3.00107 1.25427 1.23139 -0.92309 -2.95095 -2.97737 1.15134 -0.87652 0.37114 -2.80167 2.52736 -0.64545 -1.73164 1.37874 -0.05908 3.11341 3.10276 -0.00793 -3.11718 0.02873 0.00488 -3.13239 -3.10591 0.03386 0.00533 -3.13808 0.00102 -3.13641 3.13825 0.00082 0.00052 3.14094 -3.13924 0.00118 -0.00372 3.13905 3.13371 -0.00671 -1.06953 0.96663 3.09040 2.07198 -2.17505 -0.05128 1.52123 -0.55091 -2.69516 -1.59517 2.61588 0.47163 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 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0.00002 0.00032 -0.00035 0.00022 0.00020 0.00020 -0.00065 -0.00112 0.00023 0.00020 0.00021 0.00012 0.00009 0.00010 -0.00001 0.00006 0.00011 0.00018 -0.00010 -0.00006 -0.00010 -0.00006 -0.00002 -0.00005 -0.00011 -0.00007 -0.00011 0.00013 0.00007 0.00007 0.00000 0.00014 0.00007 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 0.00003 -0.00005 -0.00010 -0.00011 -0.00005 -0.00009 -0.00010 -0.00005 -0.00010 -0.00011 0.00011 0.00007 0.00015 0.00012 0.00016 0.00012 -0.00012 -0.00008 -0.00005 -0.00001 0.00007 0.00005 0.00000 -0.00001 0.00005 0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00008 -0.00011 -0.00009 -0.00015 -0.00018 -0.00016 -0.00563 -0.00571 -0.00510 -0.00612 -0.00621 -0.00560 2.83600 2.64658 2.39873 2.36556 2.80361 2.62212 1.92989 2.92351 2.88875 2.09144 2.90091 2.08506 2.91406 2.09456 2.08487 2.88006 2.09010 2.09461 2.68795 2.68072 2.68169 2.66310 2.07318 2.66400 2.07373 2.67554 2.07008 2.07072 2.88296 2.85964 2.08611 2.08517 2.08593 2.08918 2.08068 2.07967 2.03323 2.12245 2.05873 2.10023 1.91356 1.90732 1.85803 1.98448 1.86428 1.93168 1.83210 1.92175 1.87872 1.96115 1.91629 1.94858 1.93493 1.87667 1.91329 1.92712 1.93715 1.87268 1.97198 1.92267 1.89596 1.91952 1.89258 1.85716 2.12861 2.06671 2.08769 2.12040 2.09034 2.07203 2.11468 2.07543 2.09307 2.11948 2.07527 2.08844 2.08374 2.09863 2.10082 2.08874 2.09630 2.09815 2.12177 2.13958 2.02184 2.15031 1.92860 2.20400 1.90457 1.90158 1.98364 1.86980 1.89941 1.90151 1.90376 1.93859 1.91624 1.88218 1.88908 1.93280 2.73140 -1.43722 0.69057 0.06097 -3.05682 1.44572 -2.65160 -0.56480 -1.75974 0.42612 2.51292 -0.02861 3.11313 -3.10484 0.03691 -2.76799 1.42672 -0.75305 1.37448 -0.71400 -2.89376 -0.76146 -2.84994 1.25349 -1.91572 1.20579 0.22843 -2.93325 2.32674 -0.83494 -0.99777 -3.10589 1.14689 1.03771 -1.07041 -3.10082 -3.08357 1.09150 -0.93891 -0.84664 -3.00116 1.25416 1.23134 -0.92319 -2.95105 -2.97742 1.15123 -0.87663 0.37125 -2.80160 2.52751 -0.64533 -1.73148 1.37886 -0.05920 3.11333 3.10271 -0.00795 -3.11711 0.02878 0.00489 -3.13241 -3.10586 0.03391 0.00534 -3.13807 0.00103 -3.13641 3.13828 0.00084 0.00052 3.14095 -3.13924 0.00119 -0.00373 3.13903 3.13370 -0.00673 -1.06961 0.96652 3.09031 2.07183 -2.17523 -0.05144 1.51560 -0.55662 -2.70026 -1.60129 2.60967 0.46603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.010952 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.834182e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 6 16 15 16 5 15 25 6 9 19 7 20 8 21 22 10 23 24 10 11 12 13 26 14 27 14 28 29 17 18 30 31 32 33 34 35 1.5007 1.4005 1.2694 1.2518 1.4836 1.3876 1.0213 1.5471 1.5287 1.1067 1.5351 1.1034 1.5421 1.1084 1.1033 1.5241 1.106 1.1084 1.4224 1.4186 1.4191 1.4093 1.0971 1.4097 1.0974 1.4158 1.0954 1.0958 1.5256 1.5133 1.1039 1.1034 1.1038 1.1056 1.101 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 15 4 4 4 6 6 9 1 1 1 5 5 7 6 6 6 8 8 21 7 7 7 10 10 23 5 5 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 2 2 4 1 1 3 15 15 15 30 30 31 16 16 16 33 33 34 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 15 25 25 6 9 19 9 19 19 5 7 20 7 20 20 8 21 22 21 22 22 10 23 24 23 24 24 10 11 11 9 12 12 13 26 26 14 27 27 14 28 28 13 29 29 4 17 17 3 18 18 30 31 32 31 32 32 33 34 35 34 35 35 116.4966 121.6077 117.9565 120.3343 109.6413 109.2823 106.4575 113.7018 106.8135 110.676 104.9706 110.1108 107.6433 112.3662 109.7947 111.6443 110.8645 107.5244 109.6226 110.4159 110.9909 107.2967 112.986 110.1597 108.6317 109.9792 108.4384 106.4068 121.9601 118.4141 119.616 121.4913 119.7668 118.7183 121.162 118.9131 119.9245 121.4373 118.9038 119.6589 119.3892 120.2425 120.3679 119.6757 120.1095 120.2148 121.5677 122.589 115.8432 123.2033 110.5021 126.2782 109.1238 108.9524 113.654 107.1331 108.8279 108.9477 109.0615 111.0835 109.795 107.84 108.2183 110.7616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 6 6 15 15 15 25 25 25 5 5 25 25 4 4 4 9 9 9 19 19 19 4 4 6 6 19 19 1 1 1 5 5 5 20 20 20 6 6 6 21 21 21 22 22 22 7 7 23 23 24 24 5 5 11 11 5 5 10 10 8 8 9 9 9 9 26 26 10 10 27 27 11 11 28 28 2 2 2 4 4 4 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 6 6 6 16 16 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 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 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 5 7 20 3 18 6 9 19 6 9 19 2 17 2 17 1 7 20 1 7 20 1 7 20 10 11 10 11 10 11 8 21 22 8 21 22 8 21 22 10 23 24 10 23 24 10 23 24 9 12 9 12 9 12 8 12 8 12 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 30 31 32 30 31 32 33 34 35 33 34 156.485 -82.3583 39.5552 3.5305 -175.0784 82.8207 -151.9369 -32.3729 -100.8324 24.4101 143.9741 -1.639 178.3658 -177.9003 2.1045 -158.5882 81.7487 -43.1408 78.7551 -40.9081 -165.7975 -43.6219 -163.285 71.8256 -109.7702 69.0832 13.0837 -168.0629 133.3041 -47.8425 -57.1685 -177.9548 65.7117 59.4561 -61.3302 -177.6637 -176.6772 62.5366 -53.7969 -48.5058 -171.9484 71.8642 70.5533 -52.8893 -169.0767 -170.5907 65.9667 -50.2207 21.2646 -160.5239 144.8069 -36.9816 -99.2157 78.9958 -3.3849 178.3854 177.7751 -0.4546 -178.6012 1.6462 0.2798 -179.4728 -177.9557 1.94 0.3053 -179.799 0.0584 -179.7033 179.8086 0.0469 0.0299 179.9627 -179.8651 0.0677 -0.2131 179.8542 179.5484 -0.3843 -61.2793 55.3838 177.0667 118.7158 -124.6211 -2.9381 87.1599 -31.5649 -154.4214 -91.3963 149.8789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,14,13,12,11,8,7,15,16,10,9,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s4;s1s3;s15;s16;s5;s6;s7;s7;s8;s8;s4;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.260168 0.000000 2.261252 5.657881 0.000000 3.583345 2.279736 4.949499 0.000000 2.349820 2.801156 4.161601 1.486211 0.000000 1.469895 3.782391 2.722389 2.450435 1.550620 0.000000 2.450977 5.129020 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6.6354 7.6981 -23.7689 45.1982 -2679.1680 -2684.3743 -712.9599 182.0288 -23.6797 237.9182 -259.1917 -40.8367 -190.5883 -959.4223 -628.6530 -615.6755 -98.5323 17.4513 43.4703 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,14,13,12,11,8,7,15,16,10,9,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s4;s1s3;s15;s16;s5;s6;s7;s7;s8;s8;s4;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.108591 0.000000 2.334217 4.925850 0.000000 3.707790 2.319642 5.037618 0.000000 2.417668 2.835681 4.212734 1.483599 0.000000 1.500727 3.347568 2.772338 2.477394 1.547069 0.000000 2.488553 4.629226 3.246922 3.211639 2.560726 1.535086 0.000000 2.936315 5.646099 4.239014 3.947120 3.028656 2.533893 1.542055 0.000000 3.125416 4.238791 5.190486 2.456768 1.528661 2.575177 2.917166 2.571146 0.000000 3.349573 5.399018 5.214518 3.498829 2.581069 2.926236 2.556606 1.524065 1.422396 0.000000 4.291085 4.706164 6.468216 3.086368 2.532374 3.873713 4.325885 3.864809 1.418579 2.455583 0.000000 4.619830 6.650322 6.515211 4.663206 3.866001 4.341867 3.852726 2.546396 2.444759 1.419095 2.805357 0.000000 5.342866 6.106625 7.551997 4.372346 3.843235 5.031756 5.199459 4.374247 2.463188 2.850907 1.409250 2.443002 0.000000 5.478312 6.957743 7.571021 5.026045 4.365776 5.219207 5.005872 3.853758 2.838183 2.467382 2.439035 1.409725 1.415836 0.000000 4.356636 1.269365 5.328334 1.387562 2.506831 3.247551 4.223967 5.185532 3.723218 4.842954 4.171900 6.026185 5.508975 6.313970 0.000000 1.400516 4.793617 1.251803 4.803708 3.690100 2.467596 3.195124 3.834562 4.506498 4.583741 5.691296 5.820836 6.725155 6.779853 5.231931 0.000000 5.813879 2.454546 6.585797 2.469470 3.867763 4.579196 5.285547 6.270520 4.860770 5.906030 5.139706 6.969782 6.341465 7.166997 1.525594 6.640038 0.000000 2.394985 5.814849 2.469554 6.002653 4.745718 3.790335 4.525191 4.819212 5.364709 5.423128 6.371808 6.478919 7.288525 7.335575 6.403486 1.513257 7.874506 0.000000 2.466774 2.485829 4.349293 2.087177 1.106747 2.146823 3.468084 3.896560 2.180920 3.374028 2.761497 4.551300 4.127267 4.860710 2.603227 3.670070 4.078410 4.486992 0.000000 2.115031 2.830354 2.491359 2.601303 2.183347 1.103372 2.196222 3.505018 3.504540 3.979270 4.699136 5.398214 5.949354 6.239685 2.911540 2.587635 4.170646 4.008308 2.556471 0.000000 3.430397 4.566470 4.039471 2.898771 2.784337 2.147023 1.108396 2.190647 3.150184 2.906373 4.445958 4.105393 5.310352 5.167453 3.905892 4.156535 4.697645 5.553505 3.819289 2.519609 0.000000 2.779426 5.230821 2.709679 4.132650 3.509885 2.170528 1.103267 2.194084 3.976667 3.506320 5.393753 4.711571 6.243026 5.955808 4.965029 2.979993 5.992517 4.327613 4.291150 2.494126 1.781264 0.000000 3.984728 6.536433 4.980712 4.684432 3.985567 3.490791 2.185600 1.106033 3.407087 2.167486 4.580889 2.710370 4.864670 4.094233 5.950322 4.735751 6.871554 5.718207 4.928668 4.351947 2.488199 2.577419 0.000000 2.675708 6.111923 3.950139 4.700467 3.541306 2.861929 2.167642 1.108416 3.136472 2.149410 4.363727 2.963243 4.818878 4.246228 5.852657 3.378909 7.071190 4.099928 4.184871 3.834909 3.088053 2.455645 1.773258 0.000000 4.410560 3.232004 5.729932 1.021253 2.159771 3.097256 3.390379 3.955161 2.571398 3.410621 3.081140 4.398620 4.160817 4.718069 2.097530 5.540842 2.615295 6.776676 2.944281 3.335116 2.817817 4.363557 4.492471 4.869991 0.000000 4.632769 4.210618 6.764104 2.998917 2.704026 4.208492 4.944060 4.740960 2.172750 3.443690 1.097082 3.902404 2.175341 3.435323 3.774297 5.997834 4.690350 6.649449 2.595461 4.849521 5.013413 5.998871 5.528117 5.222627 3.146884 0.000000 5.173315 7.559082 6.852531 5.550213 4.749967 4.963082 4.195989 2.730563 3.436309 2.173347 3.902727 1.097371 3.436696 2.173145 6.927500 6.223923 7.843867 6.839983 5.487428 6.014690 4.471321 4.876170 2.508015 3.007305 5.242475 4.999770 0.000000 6.282825 6.684865 8.530002 5.105339 4.709512 6.003908 6.262949 5.469550 3.453960 3.946318 2.177390 3.438701 1.095439 2.184664 6.106508 7.667452 6.824166 8.152905 4.845617 6.869782 6.333878 7.316981 5.940855 5.888850 4.880432 2.508273 4.345353 0.000000 6.490095 8.030926 8.562595 6.082614 5.461496 6.283876 5.976332 4.722482 3.933940 3.456553 3.435005 2.176675 2.183308 1.095779 7.364164 7.755942 8.148797 8.231842 5.936158 7.315292 6.119456 6.878605 4.796561 5.045842 5.710604 4.345244 2.502451 2.521088 0.000000 6.146386 2.787358 6.522535 3.179546 4.500407 4.890252 5.534346 6.707007 5.633584 6.568265 6.085375 7.714078 7.312353 8.048338 2.156285 6.775264 1.103923 8.070438 4.736041 4.265726 4.906594 6.069753 7.263869 7.488339 3.368903 5.698808 8.519194 7.857700 9.047088 0.000000 6.492411 2.749130 7.373257 3.213048 4.511953 5.390651 6.235478 7.139593 5.449736 6.625298 5.485582 7.618728 6.660821 7.644787 2.153703 7.341790 1.103422 8.466314 4.503935 5.001814 5.717320 6.977488 7.793793 7.898924 3.407095 4.839022 8.559191 6.988940 8.595667 1.775913 0.000000 6.191869 3.370460 7.072889 2.584914 4.067554 4.848330 5.276059 6.124914 4.772983 5.691131 4.992439 6.618967 6.038473 6.779413 2.212952 7.117034 1.103830 8.402517 4.497086 4.609524 4.529472 6.048971 6.583961 7.039046 2.281227 4.669672 7.448471 6.508020 7.696157 1.795439 1.796372 0.000000 2.875657 5.572436 3.000007 6.150307 4.967950 4.209228 5.214694 5.616580 5.735562 6.037406 6.601178 7.122364 7.603671 7.837116 6.348114 2.145931 7.822480 1.105580 4.477519 4.271429 6.169340 5.115939 6.588404 4.994681 7.022290 6.702693 7.602362 8.381216 8.759948 8.014009 8.294858 8.466866 0.000000 2.497790 6.203834 3.299970 6.117913 4.726505 3.986823 4.621499 4.560277 5.042054 5.001770 5.941983 5.884434 6.700346 6.674506 6.689043 2.168152 8.191694 1.101017 4.473445 4.469101 5.695492 4.576576 5.457142 3.718739 6.823142 6.304093 6.215490 7.534791 7.498424 8.518091 8.760349 8.634886 1.783364 0.000000 3.300170 6.706737 2.669860 6.910494 5.701593 4.585836 5.105783 5.417520 6.308627 6.216676 7.379981 7.235507 8.251781 8.186517 7.296030 2.151520 8.725169 1.100511 5.525868 4.716410 6.136879 4.686935 6.191934 4.621622 7.653560 7.708736 7.469629 9.145337 9.044521 8.828914 9.363704 9.250159 1.787235 1.811739 0.000000 0.4361676 0.3579832 0.2338405 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9255 LenP2D= 30193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.14D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -822.685348578471 -822.643265764778 0.042082813693 -822.921394688403 -0.278128923625 -822.997844252461 -0.076449564057 -823.078146931805 -0.080302679344 -823.081970077654 -0.003823145849 -823.082272648697 -0.000302571043 -823.082455147211 -0.000182498513 -823.082465882623 -0.000010735413 -823.082641365899 -0.000175483276 -823.082641372707 -0.000000006808 -823.082641682010 -0.000000309303 -823.082641778673 -0.000000096663 -823.082641797034 -0.000000018360 -823.082641799275 -0.000000002241 -823.082641799341 -0.000000000066 -823.082641799384 -0.000000000043 -823.082641799 17 8.199066673445e+02 -4.588332661344e+03 1.611578060371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00163831e+00 -3.56839303e-01 7.95403955e-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 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 0.013176761 -0.000619170 -0.014671839 -0.022558609 0.020355285 -0.064490605 -0.039639919 0.011840551 0.055286210 -0.000636158 0.000981476 -0.013617951 -0.014344894 -0.002448340 0.000002092 -0.004867456 -0.004602033 -0.003863394 -0.003527342 0.006262484 0.011517681 0.000695601 0.010596139 0.002575148 -0.004225676 0.002105849 -0.000851010 0.003472694 0.004910015 0.005179021 -0.003571773 -0.004547111 -0.003769118 0.002452808 0.000824434 0.001198927 0.002485034 -0.007687862 -0.006509188 0.011886456 -0.000803247 0.000173034 0.025074819 -0.006971824 0.057696526 0.029026310 -0.005694688 -0.041222641 -0.010361165 -0.014830955 0.000197041 0.000327882 0.014603819 -0.015376772 0.000282219 -0.007877129 0.018332973 0.006865424 -0.002937508 -0.001509736 0.000143678 -0.002131510 -0.001211127 0.000024903 -0.003840544 -0.002497357 -0.000071565 -0.001057809 -0.001601946 -0.001440686 -0.001728814 0.002468030 0.000766199 -0.005366584 0.005416690 -0.002967285 -0.001726848 -0.001596714 0.002603230 0.003581962 0.003585379 0.002013215 -0.003633617 -0.003152096 0.004914288 -0.000802466 -0.000163724 0.001274253 0.002270413 -0.000930538 0.005450004 -0.001797766 0.001778818 -0.000185920 0.002434913 0.004957969 -0.002527785 0.000549164 0.001196040 -0.000697232 -0.002182856 0.003101034 -0.001312311 0.001972177 0.002373144 0.064490605 0.013632937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.098713670587 -823.098726289790 -0.000012619203 -823.098725948564 0.000000341226 -823.098726331113 -0.000000382549 -823.098726333509 -0.000000002396 -823.098726334964 -0.000000001455 -823.098726335001 -0.000000000036 -823.098726335009 -0.000000000009 -823.098726335 8 8.190943193384e+02 -4.567640266572e+03 1.601707819684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 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 -18.801018 -18.756947 -18.731254 -14.031886 -10.028035 -10.003091 -9.960163 -9.951188 -9.921226 -9.920259 -9.911797 -9.910624 -9.910249 -9.908544 -9.906166 -9.905676 -9.905456 -9.904356 -1.002940 -0.946043 -0.926911 -0.851211 -0.789161 -0.744661 -0.709030 -0.692617 -0.674113 -0.670412 -0.648527 -0.587439 -0.573726 -0.549760 -0.535794 -0.530465 -0.476394 -0.472238 -0.447307 -0.438771 -0.431376 -0.428518 -0.415174 -0.407400 -0.403524 -0.396726 -0.393614 -0.390344 -0.368679 -0.362906 -0.361779 -0.357181 -0.345928 -0.343014 -0.337697 -0.333679 -0.323351 -0.316724 -0.311180 -0.296337 -0.291100 -0.282528 -0.254284 -0.235183 -0.225813 -0.223379 -0.217693 -0.200725 -0.048380 -0.042929 -0.042026 -0.021262 0.048610 0.055798 0.080806 0.090040 0.096370 0.103372 0.106260 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1.335325 1.402033 1.424812 1.473818 1.543061 1.653101 1.696046 1.769042 22.316920 22.373139 22.407748 22.520175 22.574092 22.576501 22.606169 22.609582 22.620985 22.663602 22.680223 22.702237 22.717943 22.789306 31.490743 41.527157 41.529959 41.557873 29.115553 29.117147 29.117730 22.045261 15.958162 15.958698 15.958375 15.957072 15.954545 15.953580 15.955780 15.955168 15.954938 15.954437 15.956619 15.954898 15.955240 15.956424 2.476903 2.432341 2.795493 2.060645 1.534686 1.519814 1.531921 1.567788 1.535326 1.573673 1.565752 1.574166 1.532285 1.396743 1.631390 1.603227 1.618308 1.200127 1.265865 1.268881 1.454230 1.406430 1.524550 1.386467 1.196802 1.363931 1.350344 1.288492 1.226728 1.388524 1.343193 1.239715 1.553801 1.352945 2.049310 1.339062 1.460453 1.249698 1.475885 1.792634 1.549085 1.652920 2.267266 1.403625 2.094644 1.492091 1.909995 2.269379 1.466494 1.697129 1.996247 2.094343 1.956178 1.423165 1.640110 1.265453 1.280479 1.212500 1.207487 1.323541 1.360234 1.341261 1.246000 1.158012 1.219119 1.116180 1.284431 1.290136 1.341598 1.253427 1.221264 1.282119 1.264843 1.268884 1.634745 1.548603 1.478430 1.498909 1.844115 1.771943 1.391059 1.281884 1.518222 1.651092 1.265344 1.291751 1.222285 1.201905 1.585503 1.592953 1.455430 1.559824 1.502527 1.651162 1.813357 1.644179 1.730392 1.553039 2.007274 1.896996 1.675481 2.107060 2.001201 2.056541 2.106033 2.379422 2.235796 1.877903 2.181347 1.941992 2.194357 1.891786 1.999267 1.795743 2.306688 3.006592 2.506393 2.058802 1.943261 2.607065 2.193292 2.151275 2.126651 2.121257 1.997666 2.367874 2.283828 3.179984 2.331126 2.297715 2.292458 2.380486 2.273897 2.646293 2.546935 2.477178 2.487256 2.326415 2.783324 2.643615 2.599932 2.825801 2.782557 2.831697 2.825941 2.896115 2.963086 2.931814 2.894143 2.969988 2.868776 2.854875 2.918502 2.889534 2.692234 2.874325 2.682619 2.626712 2.723174 2.668854 2.935205 2.743377 2.585100 2.761430 2.690278 2.715004 2.957928 2.692523 3.046571 2.806224 3.048448 3.020858 3.487021 2.967832 3.522715 5.045185 5.082724 5.174674 57.410787 57.405829 57.406439 57.416606 57.409311 57.404380 57.386524 57.387491 57.409808 57.390266 57.393668 57.391031 57.392802 57.385152 80.073728 105.846192 105.846315 105.845669 8.190943193384D+02 PT11612.900S Mon Dec 4 02:51:07 2017 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 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 -0.272387 -0.230463 -0.218495 -0.383357 -0.247087 -0.065377 -0.515839 -0.550541 0.292754 0.286842 -0.374624 -0.413805 -0.260728 -0.243161 0.233135 0.300228 -0.812411 -0.784587 0.290241 0.270515 0.215874 0.265189 0.226099 0.236435 0.297697 0.259982 0.241303 0.232714 0.231621 0.260591 0.239099 0.240340 0.249975 0.260680 0.241546 0.00000 -10.00309 -9.96016 -9.95119 -9.92123 -9.92026 -9.91180 -9.91062 -9.91025 -9.90854 -9.90617 -9.90568 -9.90546 -9.90436 -1.00294 -0.94604 -0.92691 -0.85121 -0.78916 -0.74466 -0.70903 -0.69262 -0.67411 -0.67041 -0.64853 -0.58744 -0.57373 -0.54976 -0.53579 -0.53047 -0.47639 -0.47224 -0.44731 -0.43877 -0.43138 -0.42852 -0.41517 -0.40740 -0.40352 -0.39673 -0.39361 -0.39034 -0.36868 -0.36291 -0.36178 -0.35718 -0.34593 -0.34301 -0.33770 -0.33368 -0.32335 -0.31672 -0.31118 -0.29634 -0.29110 -0.28253 -0.25428 -0.23518 -0.22581 -0.22338 -0.21769 -0.20073 -0.04838 -0.04293 -0.04203 -0.02126 0.04861 0.05580 0.08081 0.09004 0.09637 0.10337 0.10626 0.10992 0.11519 0.12341 0.12831 0.13468 0.13864 0.14325 0.15123 0.15772 0.16037 0.16182 0.16516 0.17185 0.17477 0.18000 0.18688 0.19275 0.19802 0.21029 0.21359 0.21548 0.22441 0.23293 0.24570 0.25086 0.25349 0.25935 0.26440 0.26664 0.27362 0.28204 0.29594 0.30744 0.31164 0.31995 0.32675 0.33174 0.33873 0.34645 0.34933 0.35496 0.36894 0.37330 0.38403 0.38729 0.39040 0.39782 0.39877 0.40600 0.41478 0.42704 0.43593 0.44070 0.45788 0.46773 0.48019 0.49711 0.50213 0.50984 0.52131 0.52930 0.53390 0.55320 0.56594 0.58560 0.59826 0.60725 0.61577 0.62436 0.64204 0.65294 0.67019 0.70276 0.70753 0.72859 0.73940 0.76372 0.77376 0.79185 0.81854 0.83616 0.84153 0.86343 0.87190 0.88239 0.89514 0.92332 0.93024 0.94111 0.94635 0.96126 0.99273 1.00481 1.00670 1.02158 1.05551 1.06254 1.08017 1.09150 1.10015 1.11587 1.12401 1.14274 1.16060 1.17405 1.19018 1.21595 1.23282 1.24620 1.28406 1.29034 1.33533 1.40203 1.42481 1.47382 1.54306 1.65310 1.69605 1.76904 22.31692 22.37314 22.40775 22.52018 22.57409 22.57650 22.60617 22.60958 22.62098 22.66360 22.68022 22.70224 22.71794 22.78931 31.49074 41.52716 41.52996 41.55787 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85926 0.95013 0.91086 1.19512 1.01895 1.19812 0.39183 0.20775 0.41693 1.13252 0.85920 0.97210 0.86363 1.15973 1.18645 1.03145 0.36793 0.37564 0.32104 1.13254 0.85916 0.97591 0.85932 1.05643 1.25500 1.06503 0.31993 0.43337 0.29078 1.15922 0.83107 0.82808 0.71129 1.00721 1.00062 1.08975 0.16778 0.24298 0.36049 1.17431 0.81393 0.72584 0.67886 0.88522 0.78720 0.93812 0.01351 0.00164 0.20102 1.17448 0.81391 0.74390 0.61157 0.97373 0.73482 0.82450 0.20046 -0.02181 0.02176 1.17425 0.81418 0.72120 0.65025 0.86653 0.93224 0.87821 0.05788 0.27012 0.12931 1.17423 0.81418 0.72084 0.66528 0.87551 0.90516 0.90453 0.11890 0.18189 0.17841 1.17435 0.81381 0.74713 0.45252 0.88983 0.85109 0.85704 -0.13466 0.05932 0.02341 1.17440 0.81383 0.75387 0.44160 0.92166 0.82304 0.83404 -0.15303 0.06716 0.05022 1.17438 0.81401 0.75233 0.55007 0.92804 0.83756 0.85020 0.06858 0.20720 0.20378 1.17438 0.81402 0.75092 0.55524 0.92024 0.84066 0.85644 0.07617 0.20193 0.20281 1.17440 0.81415 0.75340 0.53146 0.91751 0.83872 0.85197 0.01555 0.18646 0.16856 1.17442 0.81414 0.75510 0.53405 0.93868 0.82634 0.83868 0.14563 0.12450 0.08994 1.17458 0.81421 0.79575 0.23062 0.82064 0.86932 0.78225 0.08347 0.07544 0.11214 1.17469 0.81403 0.81415 0.22119 0.76171 0.82110 0.83984 0.10896 0.06197 0.07853 1.17419 0.81433 0.72597 0.71526 0.93336 0.87949 0.92471 0.22354 0.16926 0.21955 1.17417 0.81433 0.72711 0.71699 0.94613 0.89867 0.90133 0.21760 0.17818 0.18576 0.50555 0.20297 0.51148 0.18955 0.51114 0.27187 0.51119 0.22790 0.51306 0.26242 0.50927 0.24961 0.49370 0.19583 0.51597 0.23299 0.51621 0.24863 0.51593 0.25386 0.51601 0.25465 0.50380 0.24148 0.50379 0.24153 0.51061 0.27784 0.50159 0.24482 0.50521 0.24776 0.50497 0.25198 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 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 -0.281354 -0.269697 -0.247459 -0.398504 -0.219654 -0.077324 -0.494167 -0.538923 0.266171 0.273213 -0.386139 -0.392817 -0.252169 -0.241490 0.241587 0.303830 -0.779660 -0.760267 0.291473 0.298965 0.216999 0.260910 0.224515 0.241119 0.310464 0.251043 0.235155 0.230216 0.229333 0.254727 0.254674 0.211549 0.253596 0.247028 0.243055 0.00000 1.59755478e+00 -6.38928201e-01 5.38927405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0606 -1.6240 1.3698 4.5828 -115.2355 -93.1804 -104.1169 3.7620 -0.5880 -7.0736 -11.0579 10.9972 0.0607 3.7620 -0.5880 -7.0736 64.9743 -1.7690 -9.4814 -10.9373 -15.0373 3.3066 1.4299 2.1786 -24.0084 40.0929 -2979.2878 -2551.5247 -678.3937 142.8606 -27.6690 210.8789 -143.1422 13.0872 -57.1776 -993.1726 -634.4267 -557.7242 -56.6894 27.0012 28.9588 0 -823.0987263 6.704E-9 7.104E-6 -8.221292,8.1761635,0.0451285,2.7969595,-0.4371706,-5.259066 C01 [X(C14H17N1O3)] 1.5975548 -0.6389282 0.5389274 @ -0.000002627 0.000005194 -0.000009632 0.000005418 -0.000007355 0.000006601 0.000008917 0.000007255 0.000001283 -0.000002646 -0.000001162 0.000007281 0.000001008 0.000009550 -0.000005552 0.000000814 -0.000013497 0.000011172 0.000000528 0.000001226 0.000004592 0.000000548 -0.000004762 0.000002514 -0.000000973 -0.000001026 -0.000004603 0.000006605 0.000002005 0.000005973 -0.000004547 0.000003721 0.000001860 -0.000004451 0.000000809 0.000004302 0.000004802 0.000000783 0.000003152 -0.000000500 -0.000002185 -0.000002554 -0.000002794 0.000006484 -0.000014983 -0.000014796 -0.000019049 -0.000018429 0.000005366 0.000004458 0.000006636 -0.000007255 -0.000028843 -0.000017562 0.000000685 -0.000001815 0.000000672 0.000001136 0.000002051 -0.000003322 -0.000000749 -0.000001172 -0.000000301 -0.000000171 -0.000000858 0.000000562 -0.000001358 0.000000377 0.000000536 -0.000002367 -0.000000444 -0.000001894 -0.000000041 -0.000000517 -0.000002491 0.000001514 0.000000518 -0.000000376 -0.000000140 -0.000000991 0.000002271 0.000000790 0.000001147 0.000000555 0.000000373 0.000000037 0.000003001 -0.000001765 -0.000001410 -0.000006470 -0.000003106 -0.000001543 -0.000006498 -0.000002016 -0.000000498 -0.000003983 -0.000004078 0.000006719 0.000012037 0.000005579 0.000018635 0.000021741 0.000012298 0.000016157 0.000001907 230.15469999999988 AuxInfo=1/0/N:17,18,14,13,12,11,8,7,15,16,10,9,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s4;s1s3;s15;s16;s5;s6;s7;s7;s8;s8;s4;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000222977 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:17,18,14,13,12,11,8,7,15,16,10,9,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s4;s1s3;s15;s16;s5;s6;s7;s7;s8;s8;s4;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28632.inp" -scrdir="/scratch/" chk=000222977-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 000222977 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 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 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 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 (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| 0.000266 0.000058 0.082490 0.029228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.135177e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.7394014201 214 500 214 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,14,13,12,11,8,7,15,16,10,9,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s4;s1s3;s15;s16;s5;s6;s7;s7;s8;s8;s4;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.108590 0.000000 2.334217 4.925849 0.000000 3.707790 2.319642 5.037618 0.000000 2.417667 2.835680 4.212733 1.483599 0.000000 1.500727 3.347568 2.772338 2.477395 1.547068 0.000000 2.488553 4.629226 3.246921 3.211640 2.560726 1.535087 0.000000 2.936315 5.646098 4.239013 3.947120 3.028655 2.533892 1.542055 0.000000 3.125417 4.238791 5.190487 2.456768 1.528662 2.575177 2.917166 2.571145 0.000000 3.349573 5.399017 5.214517 3.498829 2.581069 2.926236 2.556606 1.524064 1.422395 0.000000 4.291085 4.706164 6.468215 3.086368 2.532374 3.873712 4.325885 3.864809 1.418579 2.455584 0.000000 4.619830 6.650321 6.515211 4.663206 3.866000 4.341867 3.852726 2.546396 2.444759 1.419095 2.805357 0.000000 5.342866 6.106625 7.551997 4.372345 3.843236 5.031756 5.199460 4.374247 2.463188 2.850908 1.409251 2.443002 0.000000 5.478312 6.957742 7.571021 5.026045 4.365776 5.219207 5.005872 3.853758 2.838183 2.467382 2.439035 1.409726 1.415836 0.000000 4.356636 1.269365 5.328334 1.387562 2.506832 3.247551 4.223967 5.185532 3.723219 4.842954 4.171901 6.026185 5.508976 6.313970 0.000000 1.400516 4.793617 1.251803 4.803708 3.690100 2.467596 3.195124 3.834562 4.506498 4.583741 5.691297 5.820836 6.725156 6.779854 5.231931 0.000000 5.813878 2.454546 6.585796 2.469469 3.867763 4.579196 5.285547 6.270520 4.860770 5.906029 5.139706 6.969782 6.341465 7.166997 1.525593 6.640038 0.000000 2.394985 5.814849 2.469555 6.002653 4.745717 3.790335 4.525191 4.819212 5.364710 5.423128 6.371808 6.478918 7.288526 7.335574 6.403487 1.513257 7.874506 0.000000 2.466774 2.485829 4.349294 2.087177 1.106747 2.146823 3.468085 3.896559 2.180921 3.374028 2.761497 4.551300 4.127267 4.860710 2.603227 3.670071 4.078409 4.486993 0.000000 2.115031 2.830354 2.491358 2.601303 2.183346 1.103372 2.196222 3.505017 3.504541 3.979270 4.699136 5.398214 5.949354 6.239686 2.911540 2.587635 4.170646 4.008308 2.556471 0.000000 3.430397 4.566469 4.039470 2.898772 2.784337 2.147023 1.108396 2.190647 3.150184 2.906372 4.445958 4.105393 5.310352 5.167453 3.905892 4.156535 4.697645 5.553505 3.819289 2.519609 0.000000 2.779426 5.230821 2.709678 4.132651 3.509885 2.170528 1.103267 2.194084 3.976667 3.506320 5.393753 4.711571 6.243027 5.955809 4.965029 2.979993 5.992517 4.327613 4.291150 2.494126 1.781264 0.000000 3.984728 6.536433 4.980711 4.684432 3.985568 3.490791 2.185600 1.106034 3.407087 2.167486 4.580889 2.710371 4.864671 4.094233 5.950323 4.735751 6.871554 5.718206 4.928668 4.351947 2.488199 2.577419 0.000000 2.675708 6.111923 3.950139 4.700467 3.541306 2.861930 2.167642 1.108417 3.136472 2.149410 4.363727 2.963243 4.818879 4.246228 5.852657 3.378909 7.071190 4.099927 4.184871 3.834909 3.088053 2.455645 1.773258 0.000000 4.410560 3.232004 5.729932 1.021253 2.159771 3.097256 3.390379 3.955161 2.571398 3.410621 3.081140 4.398620 4.160817 4.718069 2.097530 5.540842 2.615294 6.776676 2.944280 3.335116 2.817817 4.363557 4.492471 4.869991 0.000000 4.632769 4.210618 6.764104 2.998916 2.704026 4.208492 4.944060 4.740960 2.172750 3.443690 1.097082 3.902404 2.175341 3.435322 3.774298 5.997835 4.690349 6.649450 2.595461 4.849521 5.013413 5.998871 5.528118 5.222627 3.146884 0.000000 5.173316 7.559081 6.852531 5.550214 4.749967 4.963083 4.195990 2.730564 3.436309 2.173348 3.902728 1.097372 3.436697 2.173146 6.927501 6.223924 7.843867 6.839983 5.487428 6.014690 4.471322 4.876170 2.508016 3.007305 5.242476 4.999770 0.000000 6.282825 6.684865 8.530002 5.105338 4.709512 6.003908 6.262949 5.469550 3.453960 3.946319 2.177390 3.438701 1.095439 2.184664 6.106508 7.667452 6.824166 8.152904 4.845617 6.869782 6.333878 7.316982 5.940856 5.888850 4.880432 2.508273 4.345353 0.000000 6.490095 8.030925 8.562594 6.082614 5.461496 6.283876 5.976332 4.722482 3.933939 3.456553 3.435005 2.176675 2.183308 1.095779 7.364164 7.755942 8.148796 8.231841 5.936157 7.315292 6.119456 6.878606 4.796562 5.045842 5.710604 4.345243 2.502452 2.521088 0.000000 6.146386 2.787358 6.522534 3.179546 4.500407 4.890252 5.534347 6.707007 5.633584 6.568265 6.085376 7.714078 7.312353 8.048339 2.156285 6.775264 1.103924 8.070438 4.736041 4.265726 4.906594 6.069754 7.263870 7.488340 3.368903 5.698808 8.519195 7.857700 9.047088 0.000000 6.492411 2.749131 7.373257 3.213048 4.511954 5.390651 6.235478 7.139593 5.449736 6.625299 5.485582 7.618728 6.660821 7.644787 2.153703 7.341791 1.103422 8.466315 4.503935 5.001815 5.717320 6.977488 7.793793 7.898925 3.407096 4.839022 8.559192 6.988940 8.595667 1.775913 0.000000 6.191869 3.370460 7.072889 2.584914 4.067555 4.848330 5.276059 6.124914 4.772983 5.691131 4.992439 6.618967 6.038473 6.779413 2.212952 7.117034 1.103830 8.402518 4.497086 4.609524 4.529472 6.048971 6.583961 7.039046 2.281227 4.669672 7.448471 6.508020 7.696156 1.795439 1.796372 0.000000 2.875657 5.572435 3.000008 6.150308 4.967949 4.209228 5.214694 5.616580 5.735563 6.037406 6.601177 7.122363 7.603671 7.837116 6.348114 2.145931 7.822480 1.105581 4.477520 4.271429 6.169340 5.115939 6.588404 4.994681 7.022290 6.702694 7.602362 8.381216 8.759947 8.014009 8.294859 8.466866 0.000000 2.497790 6.203834 3.299970 6.117913 4.726504 3.986823 4.621500 4.560277 5.042055 5.001770 5.941983 5.884433 6.700347 6.674506 6.689044 2.168153 8.191694 1.101016 4.473445 4.469101 5.695491 4.576576 5.457142 3.718739 6.823142 6.304094 6.215490 7.534791 7.498424 8.518092 8.760350 8.634886 1.783364 0.000000 3.300170 6.706737 2.669860 6.910494 5.701593 4.585835 5.105783 5.417519 6.308627 6.216676 7.379981 7.235506 8.251781 8.186517 7.296031 2.151520 8.725169 1.100511 5.525868 4.716409 6.136879 4.686934 6.191933 4.621621 7.653560 7.708736 7.469628 9.145336 9.044521 8.828914 9.363704 9.250159 1.787235 1.811739 0.000000 C14H17NO3 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,14,13,12,11,8,7,15,16,10,9,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35OO1O1NCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s8s9;s9;s10;s11;s12s13;s2s4;s1s3;s15;s16;s5;s6;s7;s7;s8;s8;s4;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4361676 0.3579832 0.2338405 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 9255 LenP2D= 30193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.14D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -822.702609754138 -822.562745048444 0.139864705693 -822.903869849630 -0.341124801185 -822.978051139601 -0.074181289971 -823.090053324957 -0.112002185356 -823.096919491981 -0.006866167024 -823.098255593258 -0.001336101278 -823.098623703134 -0.000368109876 -823.098647222766 -0.000023519632 -823.098649605166 -0.000002382400 -823.098754066665 -0.000104461498 -823.098754828808 -0.000000762143 -823.098754530685 0.000000298122 -823.098754963933 -0.000000433247 -823.098754991273 -0.000000027340 -823.098754991839 -0.000000000566 -823.098754991936 -0.000000000097 -823.098754991956 -0.000000000021 -823.098754991960 -0.000000000004 -823.098754992 19 8.190941027713e+02 -4.567639863659e+03 1.601707604475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605916. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.77D-15 1.00D-09 XBig12= 2.77D+02 5.06D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.77D-15 1.00D-09 XBig12= 9.93D+01 1.93D+00. 105 vectors produced by pass 2 Test12= 9.77D-15 1.00D-09 XBig12= 3.74D-01 5.04D-02. 105 vectors produced by pass 3 Test12= 9.77D-15 1.00D-09 XBig12= 1.16D-04 9.74D-04. 69 vectors produced by pass 4 Test12= 9.77D-15 1.00D-09 XBig12= 1.85D-08 1.02D-05. 5 vectors produced by pass 5 Test12= 9.77D-15 1.00D-09 XBig12= 1.83D-12 9.06D-08. 3 vectors produced by pass 6 Test12= 9.77D-15 1.00D-09 XBig12= 1.08D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 497 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.375 12.149 170.340 8.120 -10.566 131.470 323.695 35.759 275.376 21.735 -39.923 250.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2709.400S Mon Dec 4 03:08:24 2017 -18.80102 -18.75696 -18.73126 -14.03189 -10.02804 -10.00310 -9.96017 -9.95119 -9.92123 -9.92026 -9.91179 -9.91063 -9.91025 -9.90854 -9.90617 -9.90568 -9.90545 -9.90436 -1.00294 -0.94605 -0.92692 -0.85122 -0.78917 -0.74467 -0.70903 -0.69262 -0.67411 -0.67041 -0.64853 -0.58744 -0.57373 -0.54976 -0.53580 -0.53047 -0.47640 -0.47225 -0.44731 -0.43877 -0.43138 -0.42852 -0.41517 -0.40740 -0.40352 -0.39673 -0.39362 -0.39034 -0.36868 -0.36291 -0.36178 -0.35718 -0.34593 -0.34301 -0.33770 -0.33368 -0.32335 -0.31672 -0.31118 -0.29634 -0.29110 -0.28253 -0.25429 -0.23518 -0.22582 -0.22338 -0.21770 -0.20073 -0.04838 -0.04293 -0.04203 -0.02127 0.04861 0.05580 0.08081 0.09004 0.09637 0.10337 0.10626 0.10992 0.11519 0.12342 0.12831 0.13467 0.13864 0.14324 0.15121 0.15772 0.16037 0.16183 0.16515 0.17185 0.17477 0.18000 0.18688 0.19275 0.19803 0.21030 0.21358 0.21548 0.22441 0.23294 0.24564 0.25086 0.25348 0.25935 0.26439 0.26663 0.27362 0.28203 0.29594 0.30747 0.31164 0.31993 0.32675 0.33173 0.33873 0.34644 0.34930 0.35496 0.36893 0.37330 0.38403 0.38729 0.39039 0.39779 0.39877 0.40603 0.41480 0.42704 0.43594 0.44069 0.45788 0.46774 0.48018 0.49709 0.50212 0.50982 0.52131 0.52930 0.53389 0.55320 0.56594 0.58560 0.59823 0.60724 0.61576 0.62435 0.64203 0.65294 0.67019 0.70275 0.70754 0.72859 0.73939 0.76371 0.77374 0.79186 0.81853 0.83616 0.84152 0.86342 0.87190 0.88240 0.89513 0.92333 0.93024 0.94111 0.94635 0.96125 0.99273 1.00478 1.00671 1.02158 1.05549 1.06255 1.08016 1.09150 1.10015 1.11587 1.12400 1.14273 1.16061 1.17405 1.19018 1.21595 1.23282 1.24620 1.28406 1.29033 1.33532 1.40203 1.42481 1.47382 1.54303 1.65309 1.69604 1.76904 22.31692 22.37313 22.40774 22.52017 22.57409 22.57650 22.60617 22.60958 22.62098 22.66360 22.68022 22.70223 22.71794 22.78931 31.49074 41.52714 41.52995 41.55787 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 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 -0.281378 -0.269685 -0.247455 -0.398520 -0.219453 -0.077401 -0.494166 -0.538721 0.266215 0.272937 -0.386191 -0.392706 -0.252157 -0.241512 0.241494 0.303890 -0.779654 -0.760294 0.291448 0.298932 0.217014 0.260899 0.224509 0.241094 0.310472 0.251031 0.235117 0.230212 0.229355 0.254724 0.254710 0.211543 0.253603 0.247031 0.243062 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.281378 -0.269685 -0.247455 -0.088049 0.071995 0.221532 -0.016253 -0.073118 0.266215 0.272937 -0.135160 -0.157589 -0.021945 -0.012156 0.241494 0.303890 -0.058677 -0.016599 0.00000 -1.64554377e+00 -4.71845270e-01 5.65755692e-01 1.86374904e+02 1.21490749e+01 1.70340070e+02 8.11964035e+00 -1.05663637e+01 1.31469524e+02 -6.6179 0.0003 0.0006 0.0008 7.3499 12.2394 28.6107 41.2786 49.9719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3740 41.2704 49.9218 56.7858 67.6231 70.7470 77.2465 91.5406 158.3796 166.5633 198.7982 205.2251 244.5232 282.8985 300.3122 323.8420 376.1459 407.3577 454.7798 461.3454 503.7523 508.1423 531.8665 546.4742 572.6496 594.2887 605.7877 627.3398 641.7389 678.5728 728.5810 744.0441 769.4430 809.1347 836.6229 871.1605 880.0965 915.9190 925.1868 946.1976 964.2723 979.6697 990.8933 996.1955 1015.0466 1033.5212 1041.1632 1042.7588 1044.5481 1085.5845 1115.8258 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