Gaussian 09 GINC-KIMIK2022 CBGUSER 000278144 EM64L-G09RevD.01 25-Mar-2018 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 188.1411999999999 0 1 AuxInfo=1/0/N:15,7,8,13,14,5,11,4,12,6,10,9,3,2,1/E:(2,3)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCC3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s2;s3s10;s10;s12;s12;s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s11;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1276.inp" -scrdir="/scratch/" chk=000278144.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 000278144 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 10 10 11 12 12 13 13 13 14 14 15 15 15 9 9 10 25 6 11 5 7 8 16 6 17 18 9 19 20 21 22 23 24 11 12 26 13 14 27 28 29 15 30 31 32 33 1.2156 1.4306 1.4018 1.0231 1.3119 1.3946 1.5479 1.5316 1.5333 1.1215 1.5012 1.1113 1.1114 1.4952 1.0947 1.0959 1.0956 1.0956 1.0958 1.0951 1.3761 1.4848 1.0922 1.4929 1.3425 1.0999 1.0996 1.1005 1.4875 1.0946 1.1 1.1001 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 6 5 5 5 7 7 8 4 4 4 6 6 17 3 3 5 4 4 4 19 19 20 4 4 4 22 22 23 1 1 2 2 2 11 3 3 10 10 10 13 12 12 12 27 27 28 12 12 15 14 14 14 31 31 32 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 15 15 15 15 15 15 10 25 25 11 7 8 16 8 16 16 6 17 18 17 18 18 5 9 9 19 20 21 20 21 21 22 23 24 23 24 24 2 6 6 11 12 12 10 26 26 13 14 14 27 28 29 28 29 29 15 30 30 31 32 33 32 33 33 121.8517 118.5316 119.616 119.4206 111.0086 109.5552 108.1683 110.7888 108.8901 108.3493 112.3378 109.5031 109.8383 108.8868 110.0181 106.0554 120.1377 123.3549 116.5048 111.2998 111.7088 111.4587 107.5316 107.6628 106.9465 111.4851 110.9792 111.9347 107.2025 107.734 107.2712 117.4374 128.6474 113.915 118.7791 117.3655 123.8546 122.678 115.0824 122.2393 114.1602 120.0779 125.7606 112.2616 111.5036 111.1069 107.3325 107.2206 107.1484 125.2016 120.5426 114.2528 111.1795 113.1678 110.7789 107.2394 107.1271 107.0524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 25 25 9 9 25 25 11 11 6 6 7 7 7 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 7 7 7 16 16 16 4 4 17 17 18 18 3 3 5 5 2 2 12 12 2 2 11 11 10 10 10 14 14 14 10 10 13 13 12 12 12 30 30 30 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 10 10 10 10 6 6 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 1 6 1 6 11 12 11 12 5 9 10 26 6 17 18 6 17 18 6 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 3 9 3 9 3 9 1 2 1 2 3 26 3 26 13 14 13 14 27 28 29 27 28 29 15 30 15 30 31 32 33 31 32 33 179.7296 -0.1247 -0.5876 179.5581 -0.1069 179.5857 -179.7863 -0.0937 -179.5463 -0.1437 -0.1186 179.6821 65.8031 -173.0794 -56.9951 -171.5214 -50.4039 65.6803 -53.6055 67.512 -176.4037 -178.131 61.6557 -57.9212 59.9099 -60.3033 -179.8802 -59.1555 -179.3688 61.0544 60.3938 179.8218 -60.3632 -176.8002 -57.3722 62.4428 -57.4091 62.0188 -178.1661 -115.3003 65.2573 123.2292 -56.2132 7.3966 -172.0458 -179.577 0.2575 -0.1543 179.6801 0.2434 -179.5432 -179.4279 0.7856 -107.6721 72.719 72.0034 -107.6054 175.2958 54.8136 -64.6439 -5.1213 -125.6035 114.939 179.4851 0.1571 -0.0751 -179.4031 126.0049 5.2396 -114.9946 -54.6299 -175.3952 64.3706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7196 LenP2D= 23636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.18D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00240 0.00307 0.00325 0.00355 0.00486 0.00939 0.01168 0.01353 0.01516 0.01603 0.01735 0.01844 0.01959 0.02268 0.02371 0.02846 0.03616 0.04089 0.04170 0.04654 0.04899 0.05317 0.05430 0.05467 0.05533 0.05562 0.06981 0.07130 0.07219 0.07462 0.09303 0.12722 0.14481 0.15588 0.15980 0.15997 0.15999 0.16000 0.16000 0.16007 0.16009 0.16021 0.16026 0.16055 0.16176 0.16203 0.16281 0.16703 0.16980 0.21244 0.22289 0.22732 0.23667 0.23920 0.24920 0.25064 0.25670 0.27494 0.28090 0.29156 0.29286 0.30485 0.31409 0.31705 0.32331 0.32419 0.32601 0.33393 0.33581 0.33670 0.33687 0.33743 0.33791 0.33962 0.34151 0.34168 0.34186 0.34215 0.34255 0.34308 0.34623 0.35223 0.35859 0.38250 0.38521 0.43845 0.44356 0.44806 0.48362 0.58100 0.60535 0.81491 RFO step: Lambda=-4.95924589D-08. 1 2 0.00138600 0.00000088 0.00000065 0.00000004 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 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 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 2.40246 2.68343 2.63619 1.93750 2.53500 2.62065 2.95784 2.92084 2.92151 2.09300 2.84562 2.09298 2.08839 2.80314 2.09025 2.09206 2.08815 2.08962 2.08995 2.09285 2.64356 2.80683 2.06136 2.87185 2.59398 2.07933 2.08796 2.09151 2.84961 2.08233 2.09287 2.08133 2.09403 2.18779 2.00011 2.09471 2.09431 1.94614 1.91132 1.87338 1.93628 1.90467 1.89013 1.98386 1.87894 1.90826 1.89905 1.89015 1.90236 2.09529 2.13366 2.05411 1.93093 1.93244 1.95218 1.88418 1.88597 1.87566 1.94242 1.93471 1.93407 1.88428 1.88588 1.88023 2.10296 2.20152 1.97859 2.02056 2.09448 2.16814 2.15117 2.02262 2.10928 2.02232 2.10514 2.15556 1.95163 1.94053 1.93928 1.88543 1.87096 1.87248 2.23722 2.06888 1.97628 1.92700 1.98163 1.92919 1.88368 1.85634 1.88092 3.13004 -0.02751 -0.04810 3.07754 0.02593 -3.11875 -3.07728 0.06122 3.12533 0.00154 -0.00400 3.12153 1.12254 -3.05596 -0.99166 -3.01088 -0.90620 1.15810 -0.96263 1.14205 -3.07683 -3.11182 1.08315 -1.00832 1.03589 -1.05232 3.13940 -1.04529 -3.13350 1.05821 1.04244 3.13984 -1.05656 -3.08517 -0.98776 1.09902 -0.99527 1.10213 -3.09427 -1.86496 1.25964 2.32490 -0.83369 0.25935 -2.89924 3.13748 0.01291 0.01328 -3.11129 -0.00882 -3.13359 3.13601 0.01124 -2.82560 0.33458 0.31262 -2.81038 3.01044 0.90134 -1.18296 -0.15034 -2.25944 1.93945 -3.12861 0.05932 0.03304 -3.06222 2.21691 0.09890 -2.01714 -0.96898 -3.08699 1.08016 -0.00009 -0.00003 -0.00002 0.00001 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00000 0.00002 0.00001 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 0.00001 0.00001 0.00001 -0.00017 0.00000 -0.00002 0.00002 -0.00007 0.00004 0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00013 0.00002 0.00003 0.00001 0.00002 0.00002 0.00003 -0.00006 0.00009 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00004 -0.00006 0.00002 0.00002 0.00002 0.00001 0.00003 0.00014 -0.00018 -0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00014 -0.00010 -0.00008 -0.00004 0.00019 0.00017 0.00014 0.00009 -0.00024 0.00000 -0.00003 0.00004 0.00001 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00010 0.00001 -0.00011 0.00006 -0.00014 0.00007 -0.00004 0.00005 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00004 -0.00006 0.00011 -0.00003 -0.00006 -0.00006 -0.00016 0.00022 -0.00004 -0.00006 0.00007 0.00000 0.00000 0.00003 0.00007 0.00020 -0.00023 -0.00010 0.00008 0.00002 0.00040 0.00033 0.00000 0.00024 0.00008 0.00007 0.00039 0.00019 0.00030 0.00040 0.00020 0.00031 0.00035 0.00015 0.00026 -0.00039 -0.00037 -0.00031 -0.00039 -0.00037 -0.00031 -0.00037 -0.00035 -0.00029 0.00020 0.00021 0.00020 0.00024 0.00025 0.00024 0.00024 0.00026 0.00024 0.00101 0.00078 0.00125 0.00102 0.00095 0.00073 -0.00023 -0.00037 0.00001 -0.00014 -0.00024 -0.00023 -0.00017 -0.00016 0.00063 0.00067 0.00056 0.00061 0.00009 -0.00007 0.00001 0.00005 -0.00011 -0.00004 0.00014 0.00021 0.00019 0.00025 0.00021 0.00028 0.00023 0.00014 0.00021 0.00016 -0.00003 -0.00004 -0.00001 0.00000 -0.00006 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00005 -0.00002 -0.00001 0.00006 0.00001 0.00002 -0.00005 -0.00003 -0.00003 -0.00003 0.00003 0.00012 0.00005 0.00003 -0.00009 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00006 -0.00003 -0.00003 0.00005 0.00005 -0.00010 -0.00003 0.00001 0.00002 -0.00009 0.00003 0.00006 -0.00002 -0.00003 -0.00003 -0.00002 0.00008 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00018 0.00009 0.00046 0.00037 -0.00006 0.00007 -0.00036 -0.00023 -0.00043 0.00011 -0.00008 -0.00024 0.00001 -0.00009 0.00002 0.00003 -0.00006 0.00005 0.00003 -0.00006 0.00005 0.00025 0.00026 0.00027 0.00027 0.00028 0.00029 0.00021 0.00022 0.00023 0.00011 0.00014 0.00013 0.00007 0.00009 0.00009 0.00013 0.00015 0.00015 0.00059 0.00007 0.00068 0.00016 0.00054 0.00002 -0.00021 -0.00012 0.00032 0.00041 0.00005 0.00022 -0.00009 0.00008 -0.00016 -0.00006 -0.00002 0.00008 -0.00101 -0.00095 -0.00094 -0.00112 -0.00106 -0.00105 -0.00013 -0.00021 -0.00002 -0.00010 0.00058 0.00053 0.00057 0.00066 0.00061 0.00065 -0.00020 -0.00004 -0.00003 0.00002 -0.00013 0.00006 0.00013 -0.00001 0.00003 0.00000 -0.00004 -0.00007 -0.00002 0.00020 0.00003 0.00003 0.00001 0.00001 0.00002 0.00003 -0.00008 0.00009 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00007 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00016 -0.00017 -0.00004 -0.00001 -0.00004 -0.00003 0.00005 0.00003 -0.00001 -0.00019 -0.00012 -0.00011 -0.00007 0.00022 0.00029 0.00019 0.00012 -0.00032 -0.00001 -0.00006 0.00001 0.00002 0.00007 -0.00003 -0.00002 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00016 -0.00002 -0.00014 0.00011 -0.00009 -0.00002 -0.00006 0.00006 0.00001 -0.00004 -0.00002 0.00005 -0.00004 0.00002 -0.00009 0.00009 0.00006 -0.00003 -0.00003 -0.00015 0.00018 -0.00004 -0.00008 0.00004 0.00005 0.00000 0.00002 0.00025 0.00029 0.00022 0.00027 0.00002 0.00009 0.00004 0.00011 -0.00042 0.00036 0.00000 -0.00017 0.00040 0.00011 0.00032 0.00043 0.00014 0.00035 0.00038 0.00009 0.00031 -0.00013 -0.00012 -0.00004 -0.00011 -0.00009 -0.00002 -0.00015 -0.00013 -0.00006 0.00031 0.00035 0.00034 0.00031 0.00035 0.00033 0.00037 0.00041 0.00039 0.00160 0.00086 0.00192 0.00118 0.00149 0.00075 -0.00043 -0.00048 0.00033 0.00028 -0.00019 -0.00001 -0.00026 -0.00008 0.00047 0.00061 0.00054 0.00069 -0.00092 -0.00102 -0.00094 -0.00107 -0.00117 -0.00108 0.00001 0.00000 0.00017 0.00015 0.00080 0.00081 0.00080 0.00080 0.00082 0.00081 2.40226 2.68338 2.63616 1.93752 2.53487 2.62071 2.95796 2.92083 2.92154 2.09300 2.84558 2.09291 2.08837 2.80334 2.09028 2.09209 2.08815 2.08963 2.08997 2.09288 2.64349 2.80692 2.06137 2.87188 2.59400 2.07935 2.08795 2.09158 2.84959 2.08234 2.09289 2.08135 2.09404 2.18781 2.00027 2.09454 2.09426 1.94613 1.91128 1.87335 1.93633 1.90470 1.89012 1.98367 1.87882 1.90815 1.89897 1.89037 1.90266 2.09548 2.13378 2.05378 1.93092 1.93238 1.95219 1.88420 1.88604 1.87563 1.94240 1.93472 1.93403 1.88432 1.88589 1.88023 2.10312 2.20150 1.97845 2.02066 2.09440 2.16812 2.15111 2.02268 2.10928 2.02229 2.10513 2.15561 1.95159 1.94054 1.93919 1.88552 1.87102 1.87245 2.23719 2.06873 1.97646 1.92696 1.98156 1.92923 1.88373 1.85635 1.88094 3.13028 -0.02722 -0.04788 3.07781 0.02595 -3.11866 -3.07724 0.06133 3.12491 0.00189 -0.00400 3.12136 1.12294 -3.05586 -0.99134 -3.01045 -0.90606 1.15846 -0.96225 1.14214 -3.07652 -3.11196 1.08304 -1.00836 1.03578 -1.05241 3.13938 -1.04545 -3.13364 1.05815 1.04275 3.14019 -1.05622 -3.08486 -0.98742 1.09936 -0.99490 1.10254 -3.09387 -1.86336 1.26050 2.32682 -0.83251 0.26084 -2.89849 3.13704 0.01242 0.01361 -3.11101 -0.00901 -3.13360 3.13575 0.01116 -2.82514 0.33519 0.31316 -2.80970 3.00952 0.90032 -1.18389 -0.15141 -2.26061 1.93837 -3.12860 0.05931 0.03321 -3.06207 2.21770 0.09971 -2.01634 -0.96818 -3.08617 1.08097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000012 0.004899 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.509843e-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 1 2 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 10 10 11 12 12 13 13 13 14 14 15 15 15 9 9 10 25 6 11 5 7 8 16 6 17 18 9 19 20 21 22 23 24 11 12 26 13 14 27 28 29 15 30 31 32 33 1.2713 1.42 1.395 1.0253 1.3415 1.3868 1.5652 1.5456 1.546 1.1076 1.5058 1.1076 1.1051 1.4834 1.1061 1.1071 1.105 1.1058 1.106 1.1075 1.3989 1.4853 1.0908 1.5197 1.3727 1.1003 1.1049 1.1068 1.5079 1.1019 1.1075 1.1014 1.1081 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 6 5 5 5 7 7 8 4 4 4 6 6 17 3 3 5 4 4 4 19 19 20 4 4 4 22 22 23 1 1 2 2 2 11 3 3 10 10 10 13 12 12 12 27 27 28 12 12 15 14 14 14 31 31 32 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 15 15 15 15 15 15 10 25 25 11 7 8 16 8 16 16 6 17 18 17 18 18 5 9 9 19 20 21 20 21 21 22 23 24 23 24 24 2 6 6 11 12 12 10 26 26 13 14 14 27 28 29 28 29 29 15 30 30 31 32 33 32 33 33 125.3511 114.598 120.0182 119.9949 111.5055 109.5106 107.3368 110.9408 109.1297 108.2963 113.6666 107.6552 109.3352 108.8073 108.2976 108.9974 120.0514 122.2494 117.6917 110.6339 110.7208 111.8515 107.9554 108.058 107.4676 111.2926 110.8509 110.814 107.9611 108.0531 107.729 120.4906 126.1375 113.3647 115.7693 120.0051 124.2254 123.2532 115.8877 120.8527 115.8706 120.6159 123.5043 111.8201 111.1839 111.1123 108.0273 107.1983 107.2852 128.1834 118.5382 113.2323 110.409 113.5391 110.5343 107.9266 106.3607 107.7685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 25 25 9 9 25 25 11 11 6 6 7 7 7 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 7 7 7 16 16 16 4 4 17 17 18 18 3 3 5 5 2 2 12 12 2 2 11 11 10 10 10 14 14 14 10 10 13 13 12 12 12 30 30 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 9 9 9 9 10 10 10 10 6 6 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 1 6 1 6 11 12 11 12 5 9 10 26 6 17 18 6 17 18 6 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 3 9 3 9 3 9 1 2 1 2 3 26 3 26 13 14 13 14 27 28 29 27 28 29 15 30 15 30 31 32 33 31 32 179.338 -1.5762 -2.7561 176.3298 1.4858 -178.6913 -176.3151 3.5078 179.0684 0.0881 -0.2293 178.8508 64.317 -175.0937 -56.8179 -172.5106 -51.9213 66.3544 -55.1547 65.4347 -176.2896 -178.2944 62.0602 -57.7723 59.3521 -60.2933 179.8742 -59.891 -179.5364 60.6311 59.7273 179.8995 -60.5364 -176.7669 -56.5947 62.9693 -57.0248 63.1474 -177.2885 -106.8542 72.1719 133.2068 -47.7671 14.8595 -166.1144 179.7641 0.7395 0.7609 -178.2637 -0.5056 -179.5415 179.6799 0.6439 -161.8952 19.1697 17.9119 -161.0231 172.4854 51.643 -67.7783 -8.6137 -129.4561 111.1225 -179.2561 3.3987 1.8931 -175.4521 127.0193 5.6665 -115.5737 -55.5186 -176.8714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:15,7,8,13,14,5,11,4,12,6,10,9,3,2,1/E:(2,3)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCC3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s2;s3s10;s10;s12;s12;s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s11;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264283 0.000000 3.610690 2.804467 0.000000 3.181351 4.436934 3.503989 0.000000 2.950742 3.816368 2.439743 1.547874 0.000000 2.446097 2.452866 1.311875 2.532974 1.501234 0.000000 4.164757 4.856846 3.593979 1.531645 2.538059 3.075847 0.000000 4.276168 5.841072 4.810472 1.533254 2.517047 3.861325 2.522660 0.000000 1.215581 1.430631 2.472559 3.136312 2.548080 1.495185 3.845495 4.462455 0.000000 3.550528 1.401758 2.431254 5.075648 4.283129 2.782073 5.203927 6.532446 2.475524 0.000000 4.032078 2.390783 1.394642 4.674579 3.725824 2.337412 4.649119 6.077517 2.819243 1.376085 0.000000 4.729444 2.466402 3.812203 6.508774 5.767700 4.266774 6.540148 7.985074 3.805501 1.484836 2.524856 0.000000 5.617857 3.455900 4.499850 7.035897 6.523701 5.062465 6.756867 8.562405 4.706865 2.499586 3.223827 1.492873 0.000000 5.281077 3.145041 4.695733 7.424103 6.543428 5.076022 7.643272 8.835508 4.489032 2.450518 3.465521 1.342478 2.524552 0.000000 6.648356 4.543395 6.118518 8.871170 8.026149 6.551740 9.025536 10.299101 5.926566 3.862556 4.823235 2.513372 3.072372 1.487466 0.000000 2.450960 4.023996 3.869399 1.121456 2.176257 2.720176 2.171591 2.165905 2.738761 4.912649 4.822135 6.268528 6.804013 7.143058 8.552464 0.000000 2.878230 4.109245 3.169932 2.186164 1.111250 2.137429 3.493741 2.677777 2.779020 4.751160 4.352483 6.205585 7.140418 6.794439 8.277477 2.554433 0.000000 4.031586 4.601026 2.545844 2.190638 1.111442 2.152056 2.762322 2.807401 3.485084 4.789490 3.937689 6.252349 6.956813 7.043077 8.512366 3.102659 1.775767 0.000000 4.721465 5.574015 4.625707 2.182317 3.499387 4.052484 1.094729 2.783375 4.593076 6.014495 5.583235 7.277630 7.367256 8.416754 9.756585 2.512251 4.340792 3.783068 0.000000 5.016570 5.543995 3.740879 2.188276 2.817318 3.499884 1.095863 2.793129 4.564548 5.688831 4.891424 7.030819 7.231249 8.135728 9.520460 3.100523 3.794199 2.587568 1.766949 0.000000 3.960413 4.175769 3.043984 2.184961 2.783831 2.742339 1.095601 3.485881 3.426809 4.374737 3.866872 5.624209 5.723664 6.796956 8.129392 2.527395 3.826972 3.087581 1.768219 1.761015 0.000000 4.148847 5.963989 5.206244 2.186679 2.777194 4.127655 3.485069 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13241 0.85927 0.96805 0.83711 1.25864 1.08282 1.07922 0.39281 0.24602 0.35778 1.15926 0.83095 0.83518 0.75727 0.99645 1.01220 1.08398 0.12820 0.21255 0.39738 1.15976 0.83025 0.89081 0.74057 0.97359 1.05123 0.90171 -0.04683 0.18322 0.26655 1.17433 0.81420 0.72544 0.54677 0.85858 0.89020 0.86278 0.02966 0.07127 0.08166 1.17426 0.81411 0.72294 0.69644 0.85519 0.93959 0.88850 0.06516 0.19469 0.13044 1.17441 0.81396 0.76918 0.40551 0.92731 0.84313 0.79267 -0.06684 0.12929 0.21502 1.17423 0.81429 0.72675 0.67966 0.92482 0.88357 0.91224 0.23480 0.15037 0.21151 1.17424 0.81429 0.72715 0.68577 0.87768 0.92174 0.91909 0.14837 0.23520 0.22400 1.17447 0.81395 0.78845 0.21624 0.82739 0.88781 0.80812 0.12351 0.12717 0.16342 1.17439 0.81397 0.76794 0.33400 0.91511 0.83806 0.81702 -0.13267 -0.02286 0.15328 1.17427 0.81420 0.75139 0.50646 0.85100 0.92999 0.85481 0.15447 0.23390 0.22844 1.17434 0.81394 0.75080 0.38840 0.89052 0.86230 0.85511 -0.05787 0.06370 0.03870 1.17417 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AuxInfo=1/0/N:15,7,8,13,14,5,11,4,12,6,10,9,3,2,1/E:(2,3)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCC3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s2;s3s10;s10;s12;s12;s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s11;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337668 0.000000 3.656087 2.767531 0.000000 3.329050 4.507096 3.498823 0.000000 2.948898 3.807083 2.467837 1.565219 0.000000 2.457814 2.426412 1.341462 2.570931 1.505836 0.000000 4.365074 4.931220 3.542123 1.545643 2.571514 3.120632 0.000000 4.400162 5.918458 4.823291 1.545997 2.540938 3.902005 2.546996 0.000000 1.271325 1.420009 2.474565 3.255663 2.558113 1.483356 3.984586 4.575645 0.000000 3.638286 1.395013 2.451062 5.148861 4.330219 2.824512 5.255720 6.616835 2.500951 0.000000 4.097055 2.366399 1.386790 4.678562 3.748277 2.362783 4.604426 6.096043 2.826784 1.398914 0.000000 4.828961 2.494906 3.830168 6.586600 5.815397 4.309707 6.595276 8.074481 3.838285 1.485311 2.549599 0.000000 6.133652 3.816988 4.346114 7.375587 6.634613 5.168861 7.106599 8.878147 5.031777 2.546674 2.968737 1.519717 0.000000 5.039656 2.909452 4.919004 7.358542 6.609133 5.136191 7.543563 8.808796 4.316604 2.483361 3.761083 1.372675 2.548882 0.000000 6.452381 4.399798 6.356385 8.838510 8.116108 6.639233 8.965119 10.298280 5.805038 3.929432 5.120291 2.591779 3.145069 1.507949 0.000000 2.664637 4.137561 3.868370 1.107570 2.170207 2.757228 2.176633 2.166082 2.898935 5.008158 4.840601 6.375262 7.309315 6.984636 8.431081 0.000000 2.758544 4.081634 3.246363 2.174428 1.107557 2.137656 3.506541 2.680381 2.736253 4.808576 4.417745 6.263751 7.239010 6.884978 8.384043 2.506391 0.000000 4.005589 4.549571 2.543116 2.194688 1.105129 2.129267 2.784355 2.825246 3.458939 4.798152 3.924557 6.259601 6.888215 7.185152 8.676481 3.085199 1.801354 0.000000 4.969099 5.690303 4.586625 2.194866 3.535814 4.111873 1.106110 2.796881 4.768651 6.090892 5.552578 7.361462 7.862899 8.254917 9.633284 2.522369 4.347228 3.811008 0.000000 5.176598 5.588368 3.676417 2.196694 2.843522 3.530566 1.107070 2.806189 4.669896 5.722131 4.830783 7.064999 7.422922 8.122920 9.545442 3.102496 3.812780 2.604728 1.789994 0.000000 4.174765 4.251629 2.981860 2.209396 2.825619 2.796964 1.104999 3.520770 3.572210 4.419754 3.809764 5.671916 6.105597 6.666931 8.044934 2.544807 3.848341 3.116212 1.789483 1.783542 0.000000 4.219897 6.036450 5.243990 2.203275 2.794269 4.163783 3.516387 1.105778 4.627179 6.882576 6.490318 8.337542 9.278389 8.942479 10.430347 2.501216 2.469868 3.211188 3.801300 3.835946 4.381413 0.000000 5.028430 6.593545 5.646801 2.197817 3.515370 4.746983 2.778416 1.105953 5.298070 7.323759 6.858659 8.740492 9.520686 9.457846 10.919530 2.534584 3.713759 3.830720 2.571184 3.125206 3.804498 1.788887 0.000000 5.189086 6.483771 4.939055 2.198506 2.794399 4.237947 2.829664 1.107487 5.179777 7.011282 6.291233 8.485051 9.166700 9.325351 10.825510 3.095750 3.015942 2.627690 3.191636 2.636672 3.843546 1.791173 1.787630 0.000000 2.497662 1.025278 3.791197 5.174026 4.613142 3.344622 5.664582 6.538448 2.068733 2.104357 3.307287 2.681288 4.137264 2.603354 3.975830 4.620598 4.757124 5.448397 6.312304 6.421353 4.996003 6.568802 7.140423 7.209465 0.000000 5.187155 3.374353 2.105715 5.498106 4.573530 3.318466 5.221555 6.874060 3.916397 2.170712 1.090824 2.808945 2.651078 4.134601 5.307831 5.772289 5.301007 4.538831 6.162397 5.275583 4.394345 7.343828 7.628766 6.944062 4.243970 0.000000 6.967156 4.637958 5.437838 8.393445 7.689661 6.209495 8.112472 9.909371 5.942782 3.489476 4.059160 2.182514 1.100335 2.694138 2.713471 8.260979 8.263439 7.977426 8.817460 8.463251 7.086340 10.295040 10.522964 10.233348 4.768153 3.729951 0.000000 6.211352 4.013975 4.193787 7.029372 6.468668 5.075230 6.549380 8.544873 5.086542 2.780034 2.931772 2.178049 1.104901 3.321892 3.982898 7.001084 7.207462 6.688449 7.229618 6.844930 5.497040 9.061132 9.102427 8.816528 4.426659 2.547381 1.784384 0.000000 6.520896 4.261954 4.267373 7.577645 6.670320 5.259442 7.329233 9.020199 5.346462 2.897453 2.932451 2.178576 1.106780 3.223250 3.814069 7.651709 7.262067 6.767927 8.178608 7.499702 6.390593 9.413753 9.744918 9.188846 4.732166 2.320307 1.776478 1.781143 0.000000 4.360531 2.559808 4.971037 7.046819 6.298113 4.909208 7.440961 8.424239 3.857047 2.674425 4.033479 2.131602 3.533443 1.101923 2.190673 6.576465 6.417716 6.984784 8.138795 8.095160 6.668006 8.436760 9.080156 9.013664 1.982330 4.632489 3.788859 4.230531 4.127158 0.000000 6.629054 4.777689 6.999719 9.153237 8.575341 7.136740 9.295340 10.604327 6.146428 4.549845 5.834164 3.333567 3.973734 2.159911 1.107498 8.626586 8.816829 9.234732 9.866728 9.972567 8.380261 10.714852 11.146324 11.222082 4.159543 6.126512 3.508182 4.643457 4.778982 2.517148 0.000000 7.190413 5.000260 6.614438 9.288333 8.585013 7.082948 9.247241 10.787109 6.418180 4.271202 5.286432 2.799138 2.774805 2.193987 1.101394 8.955680 8.964804 9.056252 9.909319 9.759166 8.264046 11.013627 11.393443 11.254721 4.725787 5.263812 2.009595 3.566972 3.437250 3.124570 1.786203 0.000000 6.899154 4.947847 6.873096 9.442659 8.589844 7.138537 9.687955 10.852176 6.298992 4.524083 5.669238 3.277773 3.842001 2.161962 1.108115 9.057734 8.752534 9.123634 10.414896 10.234579 8.818161 10.901321 11.539254 11.353700 4.519404 5.837590 3.417770 4.809484 4.269611 2.558692 1.773655 1.784908 0.000000 1.4665837 0.2632555 0.2388611 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= 180 180 180 180 180 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7175 LenP2D= 23520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.13D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.531808299382 -651.649760048539 -0.117951749157 -651.717801464411 -0.068041415873 -651.152306638502 0.565494825910 -651.876457351385 -0.724150712883 -651.912881629831 -0.036424278446 -651.917417221699 -0.004535591869 -651.917864736722 -0.000447515023 -651.917910151138 -0.000045414416 -651.917918016359 -0.000007865221 -651.917987739641 -0.000069723282 -651.917986872134 0.000000867507 -651.917988039007 -0.000001166873 -651.917988030233 0.000000008774 -651.917988053559 -0.000000023326 -651.917988054915 -0.000000001356 -651.917988054944 -0.000000000028 -651.917988054949 -0.000000000005 -651.917988055 18 6.492505379272e+02 -3.468053593016e+03 1.191371997873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80571300e+00 2.40468613e-01 -3.16650207e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.045428690 -0.062382637 -0.020550793 -0.000482741 0.026290641 0.013512385 -0.014807608 0.017178801 0.005916093 0.001230030 -0.008274570 -0.005087788 0.002284434 -0.002058130 0.007225640 0.010842671 -0.018885882 -0.003816006 -0.002728307 0.001206949 -0.001838002 0.001504119 -0.003123757 -0.002695920 -0.041495396 0.046063928 0.014385249 -0.003779795 -0.014003081 -0.004338484 0.009523386 0.010134672 0.004827138 0.015353955 0.005661508 -0.002886284 -0.009162390 0.007514637 -0.008066398 -0.009733738 -0.011961531 0.006860706 -0.012498824 0.000463544 -0.003162454 0.003089014 0.005813357 0.006057240 0.000326291 -0.001096887 -0.003537159 -0.003917296 -0.000441696 -0.003894431 0.004107396 -0.000833559 -0.006170075 0.002926820 0.004530677 0.005347205 -0.006206024 0.001623772 -0.001988889 -0.000108268 -0.006170048 0.003315204 0.003835784 0.000294866 -0.005828212 0.001499919 0.006164420 0.005202402 0.001359527 -0.002476974 -0.000313512 -0.002765978 -0.001740271 -0.001177337 -0.000921504 0.001079904 -0.001032448 0.003500582 -0.000060579 -0.002953032 0.001970387 0.003894331 0.000439110 0.004989634 -0.000232877 0.002360319 -0.001839507 -0.004490607 0.000547188 -0.000815747 0.000359127 -0.000524139 -0.002509517 -0.000042048 0.003865488 0.062382637 0.012100918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.933780167333 -651.933796232374 -0.000016065041 -651.933796120641 0.000000111733 -651.933796256292 -0.000000135651 -651.933796270383 -0.000000014091 -651.933796272117 -0.000000001734 -651.933796272388 -0.000000000271 -651.933796272400 -0.000000000011 -651.933796272397 0.000000000002 -651.933796272 9 6.486337364131e+02 -3.449451682627e+03 1.182368558644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.734864 -14.062339 -14.010278 -10.005414 -9.976097 -9.949603 -9.942648 -9.936459 -9.931400 -9.912416 -9.909926 -9.893182 -9.886786 -9.871007 -9.868642 -0.954452 -0.894425 -0.848132 -0.764628 -0.726836 -0.702969 -0.673270 -0.642915 -0.625796 -0.600866 -0.596671 -0.571508 -0.521756 -0.498192 -0.489090 -0.478780 -0.443027 -0.413726 -0.408727 -0.397700 -0.392571 -0.389312 -0.377370 -0.372882 -0.370496 -0.363865 -0.352873 -0.347863 -0.329286 -0.327218 -0.323945 -0.318544 -0.310951 -0.306930 -0.279288 -0.272840 -0.268924 -0.240545 -0.231785 -0.194874 -0.191675 -0.098531 -0.054751 -0.003858 0.045530 0.066858 0.074134 0.094677 0.103601 0.110280 0.115277 0.121271 0.127031 0.128008 0.132948 0.135473 0.142747 0.144311 0.157998 0.160971 0.161570 0.167902 0.171602 0.180519 0.185705 0.193046 0.204788 0.206522 0.212217 0.220658 0.229674 0.235244 0.236434 0.250108 0.253639 0.261524 0.273630 0.280027 0.290205 0.293590 0.305509 0.309428 0.312181 0.317604 0.323158 0.327881 0.328724 0.336443 0.353862 0.356933 0.360918 0.365000 0.378234 0.389824 0.397992 0.401202 0.426406 0.432663 0.449313 0.458664 0.463973 0.469813 0.476339 0.489013 0.502749 0.505276 0.524474 0.534457 0.566843 0.572462 0.582587 0.599571 0.606280 0.650971 0.661105 0.685477 0.695355 0.760724 0.797558 0.810496 0.827538 0.849219 0.854864 0.869517 0.874509 0.901533 0.908049 0.932663 0.963553 0.965573 0.976875 0.992336 1.022186 1.027805 1.037142 1.056146 1.072200 1.082541 1.097657 1.107629 1.136053 1.142145 1.158153 1.166090 1.183641 1.204776 1.218497 1.250986 1.266531 1.316255 1.328729 1.335055 1.389706 1.441450 1.524433 1.719805 22.323588 22.407081 22.529772 22.549126 22.598385 22.601385 22.615256 22.648429 22.651165 22.678432 22.687939 22.722156 31.469044 31.552569 41.573060 29.117568 22.043799 22.045625 15.956237 15.955567 15.954824 15.956074 15.954174 15.956387 15.956431 15.955725 15.960139 15.955894 15.957124 15.957073 2.287277 2.138917 2.040824 1.587759 1.457532 1.535177 1.523068 1.512116 1.526554 1.344784 1.595152 1.691848 1.463389 1.397539 1.348821 1.387098 1.337597 1.098604 1.271628 1.069946 1.018465 1.188507 0.979151 1.369173 1.075115 1.792876 1.323394 1.532702 1.187486 1.246161 1.076745 1.446828 1.205021 1.346053 1.325865 1.320260 1.152698 1.616428 1.984900 1.669305 2.161465 1.667583 1.809618 1.745724 1.387369 1.461102 1.746709 1.093619 1.185972 1.167563 1.182892 1.086761 1.060293 1.048642 1.234481 1.132465 1.054488 1.254644 1.080265 1.396091 1.146766 1.019114 1.296656 1.414519 1.586002 1.223855 1.402962 0.986665 1.129811 1.322630 1.893551 1.514962 1.464830 1.775975 1.433638 1.449320 1.315022 1.585824 1.531100 1.495776 1.326363 1.597894 1.560689 1.991989 1.417127 1.588117 2.100661 1.429693 1.505603 1.673420 1.440159 2.165444 1.717003 1.796088 1.824998 2.250013 1.891743 2.040010 2.201078 2.048956 2.114544 2.703771 2.254440 2.198769 2.591276 2.172867 2.493415 2.623042 1.976251 2.463208 2.202962 2.229103 2.641095 2.167233 2.017643 2.176020 2.146715 2.000786 2.669794 2.621639 2.475966 2.624001 2.753267 2.924201 3.065376 2.946813 2.850850 2.716105 2.980785 2.866046 3.029804 3.010604 2.601260 2.546603 2.791832 2.680081 2.653891 2.863060 2.678586 2.806501 2.668794 2.637179 2.673838 2.630281 2.770982 2.909144 2.677264 2.709226 2.599000 2.842316 2.712059 2.772840 3.575453 2.871755 4.057796 5.204628 57.410623 57.417675 57.406214 57.410564 57.394876 57.394345 57.395675 57.396630 57.396849 57.384031 57.380257 57.390943 80.073755 80.066251 105.843043 6.486337364131D+02 PT2747.800S 2018-03-25T18:47:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.214133 -0.413422 0.049147 -0.054898 -0.481309 -0.003652 -0.712245 -0.727535 0.069470 0.341756 -0.498921 0.220070 -0.803908 -0.274420 -0.722363 0.255678 0.213707 0.223834 0.213572 0.210133 0.225136 0.223026 0.217333 0.208770 0.335726 0.254394 0.222688 0.240842 0.245090 0.247368 0.232087 0.219550 0.237430 0.00000 -9.94960 -9.94265 -9.93646 -9.93140 -9.91242 -9.90993 -9.89318 -9.88679 -9.87101 -9.86864 -0.95445 -0.89442 -0.84813 -0.76463 -0.72684 -0.70297 -0.67327 -0.64292 -0.62580 -0.60087 -0.59667 -0.57151 -0.52176 -0.49819 -0.48909 -0.47878 -0.44303 -0.41373 -0.40873 -0.39770 -0.39257 -0.38931 -0.37737 -0.37288 -0.37050 -0.36387 -0.35287 -0.34786 -0.32929 -0.32722 -0.32394 -0.31854 -0.31095 -0.30693 -0.27929 -0.27284 -0.26892 -0.24055 -0.23179 -0.19487 -0.19167 -0.09853 -0.05475 -0.00386 0.04553 0.06686 0.07413 0.09468 0.10360 0.11028 0.11528 0.12127 0.12703 0.12801 0.13295 0.13547 0.14275 0.14431 0.15800 0.16097 0.16157 0.16790 0.17160 0.18052 0.18571 0.19305 0.20479 0.20652 0.21222 0.22066 0.22967 0.23524 0.23643 0.25011 0.25364 0.26152 0.27363 0.28003 0.29021 0.29359 0.30551 0.30943 0.31218 0.31760 0.32316 0.32788 0.32872 0.33644 0.35386 0.35693 0.36092 0.36500 0.37823 0.38982 0.39799 0.40120 0.42641 0.43266 0.44931 0.45866 0.46397 0.46981 0.47634 0.48901 0.50275 0.50528 0.52447 0.53446 0.56684 0.57246 0.58259 0.59957 0.60628 0.65097 0.66110 0.68548 0.69535 0.76072 0.79756 0.81050 0.82754 0.84922 0.85486 0.86952 0.87451 0.90153 0.90805 0.93266 0.96355 0.96557 0.97688 0.99234 1.02219 1.02781 1.03714 1.05615 1.07220 1.08254 1.09766 1.10763 1.13605 1.14214 1.15815 1.16609 1.18364 1.20478 1.21850 1.25099 1.26653 1.31626 1.32873 1.33506 1.38971 1.44145 1.52443 1.71980 22.32359 22.40708 22.52977 22.54913 22.59838 22.60138 22.61526 22.64843 22.65117 22.67843 22.68794 22.72216 31.46904 31.55257 41.57306 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13252 0.85919 0.97193 0.86060 1.24534 1.07109 1.05971 0.41158 0.24844 0.39224 1.15921 0.83101 0.83129 0.75372 0.99598 0.99775 1.11230 0.15464 0.14670 0.43449 1.15979 0.83024 0.88928 0.75869 0.98256 1.11130 0.82051 -0.02282 0.17168 0.26705 1.17437 0.81419 0.72690 0.55197 0.85168 0.90121 0.84445 0.03405 0.11459 0.04740 1.17426 0.81412 0.72397 0.69608 0.84877 0.94621 0.88525 0.06432 0.17628 0.13870 1.17446 0.81396 0.77070 0.41354 0.92646 0.85665 0.75879 -0.06019 0.08351 0.22921 1.17427 0.81432 0.72526 0.69044 0.91988 0.88866 0.89271 0.23515 0.17159 0.18681 1.17427 0.81432 0.72592 0.69369 0.86969 0.91594 0.91342 0.14653 0.23258 0.22219 1.17451 0.81398 0.78553 0.25068 0.82346 0.90668 0.76947 0.15865 0.11200 0.18174 1.17442 0.81399 0.77022 0.33503 0.91384 0.84987 0.80028 -0.11220 -0.10477 0.18916 1.17428 0.81419 0.75187 0.53323 0.85309 0.95278 0.82059 0.13521 0.20524 0.24459 1.17440 0.81398 0.75427 0.38585 0.87646 0.90984 0.79217 -0.05557 -0.13547 0.19057 1.17418 0.81429 0.72100 0.74764 0.93030 0.88160 0.92321 0.22676 0.17150 0.21133 1.17443 0.81410 0.75065 0.52691 0.89418 0.91431 0.76876 0.05194 0.12162 0.24546 1.17420 0.81434 0.72375 0.72026 0.87295 0.93433 0.92201 0.14249 0.22458 0.20758 0.51536 0.23531 0.50782 0.27489 0.50977 0.27135 0.51133 0.28078 0.50981 0.28406 0.51211 0.26361 0.51144 0.26837 0.51101 0.27507 0.51033 0.28469 0.48799 0.17881 0.51705 0.23456 0.51215 0.26115 0.50772 0.24991 0.50711 0.25859 0.51832 0.28615 0.50586 0.26044 0.51186 0.26335 0.50488 0.25674 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.252624 -0.417098 0.031706 -0.060805 -0.467952 0.032907 -0.699100 -0.708541 0.023311 0.370164 -0.485062 0.293503 -0.801810 -0.262360 -0.736496 0.249336 0.217290 0.218883 0.207888 0.206134 0.224287 0.220188 0.213915 0.204979 0.333192 0.248387 0.226697 0.242376 0.234302 0.195526 0.233699 0.224794 0.238385 0.00000 -1.96734332e+00 3.43316742e-01 -4.11828722e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0005 0.8726 -1.0468 5.1829 -74.5682 -97.2728 -92.9470 3.1856 1.0601 -0.0956 13.6944 -9.0101 -4.6843 3.1856 1.0601 -0.0956 -72.3059 -21.1670 -4.4603 -35.0278 -14.9281 -7.4650 2.0290 -14.3503 -7.3039 3.1689 -4985.7306 -847.4937 -339.4519 31.5626 -33.2529 9.0481 49.7236 -59.3588 36.4731 -980.4846 -936.1253 -194.3256 14.4855 -17.2169 -8.0550 0 -651.9337963 4.668E-9 2.59E-5 10.1814854,-6.6987956,-3.4826898,2.3684217,0.7881573,-0.0711005 C01 [X(C12H18N2O1)] -1.9673433 0.3433167 -0.4118287 @ -0.000024034 0.000084548 0.000008245 0.000032779 0.000039328 0.000004563 0.000043150 -0.000048825 -0.000012109 0.000003729 -0.000002847 -0.000027516 -0.000009298 -0.000001723 0.000053087 -0.000027836 0.000107232 0.000037009 -0.000012368 -0.000005194 -0.000010069 0.000007423 -0.000011860 0.000001581 0.000007320 -0.000145179 -0.000028010 0.000062991 -0.000009761 0.000011605 -0.000034207 -0.000001287 -0.000013732 -0.000028684 -0.000020896 0.000010104 -0.000015287 0.000015581 -0.000020843 -0.000012275 0.000003147 0.000007945 -0.000016652 0.000004243 0.000004146 0.000000191 0.000001122 0.000003628 -0.000007815 -0.000005867 -0.000030816 0.000004572 0.000003158 -0.000017955 0.000006827 -0.000007187 -0.000011419 0.000003739 0.000004825 0.000002985 -0.000005601 -0.000000670 0.000000639 -0.000003793 -0.000003425 0.000002995 0.000002503 0.000000702 -0.000010756 0.000000162 0.000010564 0.000001327 -0.000015302 -0.000002816 0.000011205 -0.000000637 -0.000000532 -0.000000526 -0.000003472 -0.000011043 -0.000001970 0.000006872 0.000000341 0.000000884 0.000009307 0.000006188 0.000013319 0.000014663 -0.000000590 -0.000007177 0.000004195 -0.000011148 0.000008069 0.000005677 0.000005751 -0.000000797 0.000001158 0.000004119 0.000010358 188.1411999999999 AuxInfo=1/0/N:15,7,8,13,14,5,11,4,12,6,10,9,3,2,1/E:(2,3)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCC3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s2;s3s10;s10;s12;s12;s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s11;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000278144 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:15,7,8,13,14,5,11,4,12,6,10,9,3,2,1/E:(2,3)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCC3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s2;s3s10;s10;s12;s12;s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s11;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2075.inp" -scrdir="/scratch/" chk=000278144-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 000278144 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000176 0.000060 0.099465 0.030080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.319834e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.5155836586 186 432 186 56 56 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 33 33 33 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 0 188.1411999999999 AuxInfo=1/0/N:15,7,8,13,14,5,11,4,12,6,10,9,3,2,1/E:(2,3)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCC3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s2;s3s10;s10;s12;s12;s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s11;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337667 0.000000 3.656087 2.767531 0.000000 3.329050 4.507096 3.498823 0.000000 2.948898 3.807084 2.467837 1.565219 0.000000 2.457814 2.426412 1.341463 2.570931 1.505836 0.000000 4.365074 4.931220 3.542123 1.545642 2.571514 3.120632 0.000000 4.400162 5.918458 4.823291 1.545997 2.540938 3.902005 2.546996 0.000000 1.271324 1.420009 2.474566 3.255663 2.558113 1.483355 3.984586 4.575645 0.000000 3.638286 1.395012 2.451063 5.148862 4.330220 2.824513 5.255721 6.616835 2.500951 0.000000 4.097054 2.366399 1.386790 4.678562 3.748278 2.362784 4.604426 6.096044 2.826784 1.398914 0.000000 4.828960 2.494906 3.830169 6.586601 5.815398 4.309708 6.595276 8.074482 3.838286 1.485311 2.549599 0.000000 6.133652 3.816988 4.346113 7.375587 6.634613 5.168861 7.106599 8.878147 5.031777 2.546674 2.968736 1.519717 0.000000 5.039655 2.909452 4.919004 7.358541 6.609133 5.136190 7.543562 8.808796 4.316604 2.483360 3.761083 1.372675 2.548883 0.000000 6.452380 4.399798 6.356385 8.838511 8.116108 6.639233 8.965120 10.298280 5.805038 3.929432 5.120291 2.591779 3.145069 1.507949 0.000000 2.664637 4.137561 3.868371 1.107570 2.170208 2.757228 2.176633 2.166081 2.898935 5.008159 4.840601 6.375263 7.309315 6.984636 8.431081 0.000000 2.758544 4.081634 3.246363 2.174428 1.107557 2.137656 3.506542 2.680381 2.736252 4.808576 4.417745 6.263751 7.239009 6.884977 8.384042 2.506391 0.000000 4.005589 4.549571 2.543117 2.194688 1.105130 2.129268 2.784355 2.825246 3.458939 4.798153 3.924558 6.259602 6.888215 7.185152 8.676482 3.085199 1.801354 0.000000 4.969099 5.690303 4.586625 2.194865 3.535814 4.111873 1.106110 2.796881 4.768650 6.090892 5.552578 7.361462 7.862899 8.254916 9.633284 2.522369 4.347228 3.811008 0.000000 5.176597 5.588368 3.676417 2.196694 2.843522 3.530566 1.107070 2.806189 4.669896 5.722132 4.830784 7.065000 7.422921 8.122920 9.545443 3.102496 3.812780 2.604728 1.789994 0.000000 4.174765 4.251629 2.981860 2.209396 2.825619 2.796963 1.104999 3.520770 3.572210 4.419755 3.809765 5.671916 6.105597 6.666931 8.044934 2.544807 3.848341 3.116212 1.789483 1.783542 0.000000 4.219897 6.036450 5.243990 2.203275 2.794269 4.163783 3.516387 1.105778 4.627178 6.882577 6.490318 8.337542 9.278389 8.942479 10.430347 2.501216 2.469868 3.211187 3.801300 3.835945 4.381413 0.000000 5.028430 6.593545 5.646801 2.197817 3.515369 4.746983 2.778416 1.105952 5.298070 7.323759 6.858659 8.740492 9.520686 9.457845 10.919529 2.534583 3.713759 3.830720 2.571184 3.125206 3.804498 1.788887 0.000000 5.189086 6.483771 4.939056 2.198506 2.794398 4.237947 2.829664 1.107488 5.179777 7.011282 6.291233 8.485052 9.166699 9.325351 10.825510 3.095750 3.015943 2.627689 3.191636 2.636672 3.843546 1.791173 1.787630 0.000000 2.497662 1.025278 3.791197 5.174026 4.613142 3.344622 5.664582 6.538448 2.068733 2.104356 3.307287 2.681288 4.137264 2.603353 3.975830 4.620598 4.757124 5.448397 6.312304 6.421353 4.996004 6.568802 7.140423 7.209465 0.000000 5.187155 3.374353 2.105715 5.498107 4.573531 3.318467 5.221556 6.874061 3.916397 2.170713 1.090825 2.808945 2.651078 4.134601 5.307831 5.772290 5.301007 4.538832 6.162397 5.275583 4.394345 7.343828 7.628767 6.944062 4.243970 0.000000 6.967157 4.637959 5.437839 8.393445 7.689662 6.209496 8.112472 9.909372 5.942782 3.489477 4.059160 2.182514 1.100336 2.694139 2.713472 8.260980 8.263439 7.977427 8.817460 8.463251 7.086340 10.295040 10.522965 10.233349 4.768154 3.729952 0.000000 6.211352 4.013976 4.193787 7.029372 6.468668 5.075231 6.549381 8.544874 5.086542 2.780034 2.931772 2.178050 1.104900 3.321893 3.982898 7.001084 7.207462 6.688450 7.229618 6.844931 5.497040 9.061132 9.102427 8.816528 4.426659 2.547381 1.784384 0.000000 6.520895 4.261954 4.267372 7.577645 6.670320 5.259442 7.329233 9.020199 5.346461 2.897453 2.932451 2.178576 1.106779 3.223250 3.814069 7.651709 7.262067 6.767927 8.178607 7.499702 6.390593 9.413752 9.744918 9.188846 4.732165 2.320306 1.776479 1.781142 0.000000 4.360531 2.559809 4.971038 7.046819 6.298114 4.909209 7.440962 8.424240 3.857047 2.674425 4.033480 2.131602 3.533443 1.101923 2.190672 6.576466 6.417716 6.984785 8.138795 8.095161 6.668007 8.436761 9.080157 9.013664 1.982330 4.632490 3.788859 4.230532 4.127158 0.000000 6.629054 4.777690 6.999719 9.153237 8.575342 7.136740 9.295341 10.604327 6.146429 4.549844 5.834164 3.333567 3.973734 2.159911 1.107498 8.626586 8.816829 9.234733 9.866728 9.972567 8.380262 10.714853 11.146324 11.222082 4.159543 6.126512 3.508182 4.643456 4.778981 2.517149 0.000000 7.190413 5.000260 6.614438 9.288333 8.585013 7.082948 9.247241 10.787109 6.418180 4.271202 5.286432 2.799137 2.774805 2.193987 1.101394 8.955680 8.964803 9.056253 9.909319 9.759166 8.264047 11.013627 11.393443 11.254721 4.725787 5.263812 2.009595 3.566972 3.437250 3.124570 1.786203 0.000000 6.899154 4.947847 6.873096 9.442659 8.589845 7.138537 9.687956 10.852176 6.298992 4.524083 5.669238 3.277772 3.842002 2.161962 1.108115 9.057734 8.752533 9.123635 10.414895 10.234579 8.818161 10.901320 11.539254 11.353700 4.519404 5.837590 3.417770 4.809484 4.269611 2.558692 1.773655 1.784909 0.000000 C12H18N2O 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 0 188.1411999999999 AuxInfo=1/0/N:15,7,8,13,14,5,11,4,12,6,10,9,3,2,1/E:(2,3)/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:33O1NN2CCC3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s1s2s6;s2;s3s10;s10;s12;s12;s14;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s11;s13;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4665838 0.2632555 0.2388611 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= 8001 NPrTT= 40272 LenC2= 7175 LenP2D= 23520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.13D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.558474726541 -651.566997753381 -0.008523026841 -651.394027427347 0.172970326035 -651.619357248644 -0.225329821297 -651.868140382977 -0.248783134334 -651.920971561923 -0.052831178946 -651.930059769058 -0.009088207135 -651.933132127735 -0.003072358677 -651.933552717505 -0.000420589770 -651.933629540216 -0.000076822711 -651.933636380484 -0.000006840268 -651.933780757283 -0.000144376799 -651.933779571337 0.000001185946 -651.933781273716 -0.000001702379 -651.933781343452 -0.000000069736 -651.933781406938 -0.000000063486 -651.933781418378 -0.000000011440 -651.933781419073 -0.000000000695 -651.933781419095 -0.000000000022 -651.933781419144 -0.000000000049 -651.933781419 20 6.486338470978e+02 -3.449452048938e+03 1.182368836762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511355. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 6.87D+02 2.18D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 2.57D+02 2.61D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 5.06D-01 5.72D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 1.50D-04 1.08D-03. 54 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 1.44D-08 1.30D-05. 4 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 1.20D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 5.81D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.046 -3.261 146.791 -10.178 6.561 95.983 433.747 -4.679 328.245 -30.106 32.304 158.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1733.800S 2018-03-25T18:55:10.000+02:00 -18.73486 -14.06234 -14.01026 -10.00541 -9.97609 -9.94959 -9.94264 -9.93645 -9.93139 -9.91241 -9.90992 -9.89319 -9.88679 -9.87101 -9.86865 -0.95445 -0.89442 -0.84813 -0.76462 -0.72684 -0.70297 -0.67327 -0.64291 -0.62579 -0.60087 -0.59667 -0.57150 -0.52175 -0.49819 -0.48909 -0.47878 -0.44302 -0.41372 -0.40872 -0.39770 -0.39257 -0.38931 -0.37737 -0.37288 -0.37050 -0.36386 -0.35287 -0.34786 -0.32928 -0.32722 -0.32395 -0.31854 -0.31095 -0.30693 -0.27929 -0.27284 -0.26893 -0.24054 -0.23178 -0.19487 -0.19167 -0.09852 -0.05474 -0.00385 0.04554 0.06687 0.07414 0.09469 0.10359 0.11031 0.11531 0.12127 0.12705 0.12802 0.13296 0.13547 0.14276 0.14432 0.15802 0.16097 0.16158 0.16789 0.17160 0.18052 0.18571 0.19306 0.20481 0.20652 0.21222 0.22071 0.22969 0.23526 0.23645 0.25015 0.25368 0.26155 0.27368 0.28006 0.29021 0.29359 0.30554 0.30944 0.31218 0.31763 0.32315 0.32789 0.32873 0.33645 0.35385 0.35691 0.36091 0.36499 0.37827 0.38985 0.39802 0.40123 0.42643 0.43268 0.44938 0.45866 0.46398 0.46982 0.47639 0.48902 0.50277 0.50529 0.52450 0.53447 0.56685 0.57247 0.58261 0.59961 0.60633 0.65099 0.66109 0.68545 0.69535 0.76072 0.79756 0.81050 0.82753 0.84921 0.85490 0.86952 0.87451 0.90154 0.90804 0.93268 0.96356 0.96559 0.97688 0.99235 1.02220 1.02781 1.03720 1.05616 1.07220 1.08255 1.09766 1.10766 1.13609 1.14215 1.15816 1.16613 1.18368 1.20477 1.21851 1.25099 1.26652 1.31625 1.32874 1.33507 1.38975 1.44147 1.52443 1.71980 22.32360 22.40709 22.52978 22.54913 22.59839 22.60139 22.61526 22.64843 22.65117 22.67843 22.68794 22.72217 31.46905 31.55259 41.57307 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.252608 -0.417238 0.031476 -0.060772 -0.468199 0.033393 -0.699201 -0.708561 0.023086 0.370312 -0.485004 0.293597 -0.801772 -0.262451 -0.736488 0.249336 0.217323 0.218947 0.207913 0.206176 0.224293 0.220218 0.213912 0.204985 0.333195 0.248375 0.226681 0.242373 0.234295 0.195534 0.233698 0.224785 0.238390 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 O N N C C C C C C C C C C C C -0.252608 -0.084044 0.031476 0.188564 -0.031930 0.033393 -0.060819 -0.069445 0.023086 0.370312 -0.236628 0.293597 -0.098423 -0.066917 -0.039614 0.00000 -1.97659999e+00 -3.97305282e-01 3.05211303e-01 2.50046175e+02 -3.26107042e+00 1.46790859e+02 -1.01780176e+01 6.56133929e+00 9.59829500e+01 -6.3221 -0.0003 0.0005 0.0009 4.5331 8.7323 29.4218 38.8922 44.9395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3900 38.8150 44.5955 62.4202 91.9870 117.2221 126.5752 151.8631 158.9195 208.2368 228.7729 234.0787 260.9583 288.5071 322.8600 325.2621 353.6316 387.0778 403.9718 417.9796 452.9507 490.0329 532.3293 557.0409 583.5150 652.3219 674.4902 728.5383 750.7341 788.4567 824.6485 836.4786 856.8744 879.3505 883.1105 919.3257 939.8724 958.6978 982.7942 1017.1057 1037.2028 1043.5342 1054.9002 1074.0680 1123.6881 1128.1607 1150.4244 1170.3795 1207.6225 1232.1482 1278.0621 1282.1880 1294.9388 1321.6957 1341.6976 1348.0859 1361.7288 1376.4578 1393.0955 1393.9584 1405.8730 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