Gaussian 09 GINC-KIMIK2063 CBGUSER 000293722 EM64L-G09RevD.01 23-Apr-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 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,10,7,8,4,9,5,6,3,2,1/E:(1,2)(4,5)/CRV:9.3,11.2/rA:31ON2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s1s2;s3;s3;s6;s5;s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11177.inp" -scrdir="/scratch/" chk=000293722.chk nprocshared=4 mem=3GB #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 000293722 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 3 6 4 7 8 5 13 14 10 15 9 16 17 18 19 20 21 11 12 22 23 24 25 26 27 28 29 30 31 1.4666 1.3922 1.4841 1.2848 1.5566 1.5378 1.5396 1.5292 1.1031 1.1074 1.5207 1.1134 1.5211 1.0984 1.0925 1.0959 1.0984 1.0943 1.0932 1.5302 1.53 1.1238 1.0978 1.0945 1.0988 1.0993 1.0958 1.095 1.0958 1.0994 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 2 2 2 4 4 7 3 3 3 5 5 13 1 1 1 4 4 10 1 1 2 3 3 3 16 16 17 3 3 3 19 19 20 6 6 6 11 11 12 5 5 5 23 23 24 9 9 9 26 26 27 9 9 9 29 29 30 1 2 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 4 7 8 7 8 8 5 13 14 13 14 14 4 10 15 10 15 15 2 9 9 16 17 18 17 18 18 19 20 21 20 21 21 11 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.7626 121.9725 110.5049 107.0738 108.5283 109.6734 110.6481 110.3424 111.1203 110.5092 109.2609 110.2854 109.9494 105.5641 111.1211 103.7018 104.5438 113.4764 111.519 111.8401 126.1519 107.2845 126.5623 110.5195 111.6501 111.6056 108.1266 106.308 108.4198 110.4928 112.017 111.5213 106.7636 107.6567 108.17 109.4263 109.5829 107.6227 112.0255 109.0486 109.0306 111.567 111.6546 110.6859 108.1645 106.3433 108.2119 111.1932 111.5208 111.1679 107.3221 107.5926 107.8503 111.4821 111.1913 111.198 107.2617 107.882 107.6325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 6 6 6 3 3 2 2 2 7 7 7 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 7 7 7 3 3 3 13 13 13 14 14 14 1 1 1 4 4 4 15 15 15 1 1 1 2 2 2 6 6 6 12 12 12 22 22 22 6 6 6 11 11 11 22 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 6 6 3 3 3 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 10 15 2 9 4 7 8 1 9 5 13 14 5 13 14 5 13 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 15 1 10 15 1 10 15 23 24 25 23 24 25 23 24 25 11 12 22 11 12 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -31.8885 -154.1477 88.5398 5.0426 -175.3628 20.3508 139.7483 -101.1426 0.8704 -178.6476 -45.7967 -168.5694 75.6981 -163.6108 73.6165 -42.116 74.4343 -48.3384 -164.0709 58.5719 178.9677 -59.5084 178.5034 -61.1008 60.4231 -59.3592 61.0367 -177.4395 -54.693 64.2056 -174.3926 -176.0985 -57.1999 64.2019 62.3402 -178.7612 -57.3594 51.8418 168.2408 -64.3697 174.7435 -68.8576 58.5319 -69.2495 47.1494 174.5389 63.514 -175.3145 -54.6939 -57.1671 64.0044 -175.375 175.611 -63.2176 57.4031 117.4485 -119.3535 -0.92 -62.9591 60.2389 178.6724 59.9002 -59.8467 179.7529 -61.8391 178.414 58.0136 177.377 57.6302 -62.7703 59.808 -59.8352 -179.7571 -178.5425 61.8143 -58.1076 -57.7482 -177.3914 62.6867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5876 LenP2D= 19962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.13D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00234 0.00258 0.00276 0.00359 0.00390 0.00500 0.00641 0.01790 0.03082 0.03742 0.03954 0.04213 0.04650 0.04695 0.04845 0.05042 0.05407 0.05485 0.05546 0.05560 0.05572 0.05620 0.05626 0.05643 0.05662 0.05697 0.05714 0.06431 0.07890 0.08058 0.08268 0.09715 0.13453 0.14691 0.14972 0.15798 0.15854 0.15971 0.15989 0.16001 0.16012 0.16021 0.16037 0.16054 0.16102 0.16157 0.16264 0.16349 0.16492 0.16984 0.17946 0.18224 0.20431 0.23035 0.26472 0.26719 0.28542 0.28777 0.29298 0.30082 0.30174 0.30226 0.30457 0.31438 0.32150 0.32414 0.33041 0.33351 0.33745 0.33800 0.33832 0.33860 0.33874 0.33999 0.34153 0.34171 0.34217 0.34284 0.34337 0.34452 0.34512 0.34620 0.35104 0.38054 0.45193 0.72440 RFO step: Lambda=-2.60030514D-08. 1 2 0.00085488 0.00000048 0.00000034 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 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 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 2.82879 2.69288 2.83211 2.45131 2.94353 2.92252 2.93203 2.90736 2.09078 2.09389 2.88702 2.09669 2.87749 2.08578 2.09012 2.08755 2.08590 2.08826 2.08990 2.93797 2.91417 2.09483 2.08663 2.08890 2.08559 2.08921 2.08636 2.08863 2.08664 2.08471 2.08960 2.02187 2.11455 1.94438 1.86020 1.88074 1.92054 1.94686 1.90856 1.94592 1.92746 1.90660 1.91166 1.89083 1.87980 1.91186 1.85119 1.85695 1.99519 1.92081 1.92163 2.21451 1.91082 2.15754 1.91777 1.93435 1.93039 1.90073 1.88292 1.89662 1.91230 1.95213 1.92830 1.87898 1.89550 1.89514 1.91131 1.95475 1.85508 1.94750 1.87872 1.91267 1.92886 1.92526 1.92939 1.89571 1.88991 1.89375 1.92501 1.93807 1.92330 1.89652 1.88806 1.89173 1.94164 1.92701 1.92143 1.87460 1.89610 1.90190 -0.65913 -2.82059 1.41658 0.15715 -2.95776 0.27931 2.37454 -1.86163 0.04665 -3.12515 -0.78415 -2.91370 1.30511 -2.84338 1.31025 -0.75413 1.31834 -0.81121 -2.87559 1.01805 3.11960 -1.05888 3.12860 -1.05303 1.05168 -1.01044 1.09111 -3.08736 -0.89662 1.18552 -2.98434 -3.03603 -0.95389 1.15943 1.11876 -3.08228 -0.96896 0.97137 3.04581 -1.06442 3.11002 -1.09873 1.07423 -1.12719 0.94725 3.12021 1.12382 -3.06275 -0.96823 -0.98460 1.11201 -3.07666 3.12606 -1.06051 1.03400 1.35459 -2.75851 -0.67016 -1.76138 0.40871 2.49706 1.13389 -0.96957 -3.06590 -1.04042 3.13931 1.04298 -3.13961 1.04012 -1.05621 1.03486 -1.04476 3.13775 -3.09854 1.10503 -0.99565 -1.01940 -3.09902 1.08349 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00009 0.00000 -0.00006 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00011 -0.00007 -0.00003 -0.00003 -0.00004 0.00005 0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00009 0.00006 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 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0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00011 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00004 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00008 -0.00001 0.00000 0.00009 0.00000 -0.00004 -0.00010 0.00006 -0.00001 -0.00003 0.00001 -0.00004 0.00005 0.00002 0.00003 -0.00002 -0.00007 0.00001 0.00000 0.00004 0.00004 0.00006 -0.00009 -0.00001 0.00006 -0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00015 0.00001 0.00005 -0.00003 -0.00004 0.00016 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00001 -0.00004 0.00001 -0.00011 0.00004 0.00010 -0.00009 0.00006 -0.00016 -0.00018 -0.00018 0.00022 -0.00008 0.00000 0.00000 0.00012 -0.00014 0.00020 0.00006 0.00014 0.00013 -0.00003 0.00005 0.00004 0.00000 0.00007 0.00007 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00012 -0.00011 -0.00011 0.00005 0.00005 0.00002 0.00010 0.00011 0.00008 0.00019 0.00019 0.00016 0.00005 0.00005 0.00012 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00007 -0.00029 -0.00030 -0.00031 -0.00032 -0.00033 -0.00034 -0.00036 -0.00037 -0.00038 0.00020 0.00006 0.00030 -0.00008 -0.00023 0.00001 0.00032 0.00030 0.00035 0.00044 0.00042 0.00047 0.00028 0.00026 0.00031 0.00117 0.00112 0.00109 0.00096 0.00091 0.00088 0.00100 0.00095 0.00092 0.00004 -0.00003 0.00015 0.00003 -0.00010 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00008 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00006 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00008 -0.00003 0.00006 -0.00003 0.00000 -0.00006 0.00007 0.00002 -0.00002 0.00001 -0.00005 0.00006 -0.00002 0.00005 -0.00002 -0.00005 -0.00002 0.00001 0.00004 0.00006 -0.00003 -0.00003 -0.00003 0.00007 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 -0.00018 0.00007 0.00004 0.00000 -0.00006 0.00013 -0.00006 0.00000 0.00007 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00003 0.00001 -0.00003 -0.00006 -0.00001 -0.00010 0.00003 0.00004 -0.00007 0.00011 0.00031 0.00032 0.00031 -0.00020 -0.00014 0.00033 0.00036 0.00045 -0.00015 -0.00022 -0.00021 -0.00015 -0.00011 -0.00026 -0.00020 -0.00017 -0.00031 -0.00025 -0.00022 -0.00007 -0.00006 -0.00003 -0.00006 -0.00005 -0.00002 -0.00009 -0.00008 -0.00006 -0.00006 -0.00005 -0.00006 0.00004 0.00005 0.00003 0.00003 0.00004 0.00002 -0.00009 -0.00010 -0.00006 -0.00014 -0.00015 -0.00011 -0.00015 -0.00016 -0.00012 -0.00067 -0.00070 -0.00067 -0.00070 -0.00074 -0.00070 -0.00073 -0.00076 -0.00073 -0.00137 -0.00145 -0.00123 -0.00131 -0.00139 -0.00117 0.00071 0.00067 0.00072 0.00075 0.00071 0.00076 0.00063 0.00059 0.00064 0.00165 0.00167 0.00158 0.00146 0.00148 0.00139 0.00147 0.00149 0.00140 2.82883 2.69286 2.83226 2.45134 2.94344 2.92254 2.93200 2.90736 2.09081 2.09388 2.88702 2.09667 2.87758 2.08577 2.09014 2.08755 2.08590 2.08827 2.08993 2.93800 2.91411 2.09481 2.08664 2.08890 2.08558 2.08924 2.08638 2.08865 2.08667 2.08469 2.08959 2.02190 2.11447 1.94435 1.86026 1.88070 1.92054 1.94680 1.90863 1.94594 1.92744 1.90660 1.91161 1.89089 1.87979 1.91191 1.85117 1.85689 1.99517 1.92082 1.92166 2.21456 1.91079 2.15751 1.91774 1.93441 1.93036 1.90072 1.88292 1.89662 1.91231 1.95213 1.92833 1.87899 1.89549 1.89511 1.91113 1.95482 1.85513 1.94750 1.87866 1.91280 1.92880 1.92526 1.92946 1.89571 1.88991 1.89374 1.92505 1.93807 1.92334 1.89653 1.88803 1.89167 1.94163 1.92691 1.92146 1.87464 1.89604 1.90201 -0.65882 -2.82027 1.41689 0.15695 -2.95790 0.27964 2.37490 -1.86118 0.04650 -3.12537 -0.78436 -2.91385 1.30499 -2.84365 1.31004 -0.75430 1.31803 -0.81146 -2.87581 1.01798 3.11954 -1.05891 3.12854 -1.05308 1.05165 -1.01053 1.09103 -3.08742 -0.89668 1.18547 -2.98441 -3.03599 -0.95385 1.15946 1.11879 -3.08225 -0.96894 0.97128 3.04571 -1.06448 3.10988 -1.09887 1.07412 -1.12734 0.94709 3.12009 1.12315 -3.06345 -0.96890 -0.98531 1.11127 -3.07736 3.12533 -1.06127 1.03328 1.35322 -2.75996 -0.67139 -1.76268 0.40732 2.49589 1.13460 -0.96890 -3.06518 -1.03967 3.14001 1.04374 -3.13898 1.04071 -1.05557 1.03650 -1.04310 3.13933 -3.09708 1.10651 -0.99426 -1.01794 -3.09753 1.08489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.003723 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.482192e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 3 6 4 7 8 5 13 14 10 15 9 16 17 18 19 20 21 11 12 22 23 24 25 26 27 28 29 30 31 1.4969 1.425 1.4987 1.2972 1.5577 1.5465 1.5516 1.5385 1.1064 1.108 1.5277 1.1095 1.5227 1.1037 1.106 1.1047 1.1038 1.1051 1.1059 1.5547 1.5421 1.1085 1.1042 1.1054 1.1036 1.1056 1.1041 1.1053 1.1042 1.1032 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 2 2 2 4 4 7 3 3 3 5 5 13 1 1 1 4 4 10 1 1 2 3 3 3 16 16 17 3 3 3 19 19 20 6 6 6 11 11 12 5 5 5 23 23 24 9 9 9 26 26 27 9 9 9 29 29 30 1 2 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 6 4 7 8 7 8 8 5 13 14 13 14 14 4 10 15 10 15 15 2 9 9 16 17 18 17 18 18 19 20 21 20 21 21 11 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.8449 121.1547 111.4047 106.5815 107.7584 110.0387 111.5471 109.3525 111.493 110.4354 109.24 109.53 108.3365 107.7049 109.5416 106.0656 106.3954 114.3162 110.0544 110.101 126.8819 109.4819 123.6177 109.8803 110.8299 110.6031 108.9039 107.8835 108.6685 109.5668 111.8488 110.4836 107.6578 108.6042 108.5834 109.5102 111.9989 106.2885 111.5834 107.6428 109.5881 110.5154 110.3095 110.5459 108.6159 108.284 108.5037 110.2949 111.0433 110.1972 108.6623 108.1778 108.3882 111.2477 110.4097 110.0898 107.4067 108.6388 108.971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 6 6 6 3 3 2 2 2 7 7 7 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 7 7 7 3 3 3 13 13 13 14 14 14 1 1 1 4 4 4 15 15 15 1 1 1 2 2 2 6 6 6 12 12 12 22 22 22 6 6 6 11 11 11 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 6 6 3 3 3 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 10 15 2 9 4 7 8 1 9 5 13 14 5 13 14 5 13 14 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 15 1 10 15 1 10 15 23 24 25 23 24 25 23 24 25 11 12 22 11 12 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -37.7651 -161.6078 81.1639 9.0039 -169.4674 16.0031 136.0513 -106.6637 2.6726 -179.0581 -44.9285 -166.9429 74.7771 -162.9138 75.0718 -43.2083 75.5354 -46.479 -164.759 58.3299 178.7397 -60.6693 179.2558 -60.3343 60.2567 -57.8938 62.516 -176.893 -51.3726 67.9252 -170.9902 -173.9519 -54.6541 66.4306 64.1004 -176.6018 -55.5172 55.6553 174.512 -60.9868 178.1909 -62.9524 61.5488 -64.5832 54.2734 178.7746 64.3901 -175.4826 -55.4758 -56.4136 63.7136 -176.2795 179.11 -60.7628 59.2441 77.6122 -158.0511 -38.3975 -100.9194 23.4173 143.0708 64.9669 -55.5522 -175.6629 -59.6119 179.869 59.7583 -179.8866 59.5943 -60.5163 59.2929 -59.8606 179.7797 -177.5332 63.3134 -57.0463 -58.4074 -177.5608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,7,8,4,9,5,6,3,2,1/E:(1,2)(4,5)/CRV:9.3,11.2/rA:31ON2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s1s2;s3;s3;s6;s5;s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387300 0.000000 2.895134 1.484131 0.000000 2.470896 2.498787 1.556555 0.000000 1.466557 2.847018 2.544901 1.529161 0.000000 1.392191 1.284778 2.423350 2.770594 2.447672 0.000000 4.196376 2.430558 1.537790 2.529693 3.871266 3.554920 0.000000 3.695597 2.454622 1.539588 2.546234 3.167383 3.312965 2.526104 0.000000 2.347441 2.508565 3.874878 4.255453 3.733406 1.521141 4.833962 4.663960 0.000000 2.349416 4.214134 3.909822 2.550196 1.520676 3.619813 5.031156 4.603818 4.641808 0.000000 3.404371 3.099617 4.479604 5.177189 4.644254 2.490707 5.471865 4.836912 1.530179 5.731967 0.000000 3.422615 3.082533 4.453768 4.901892 4.717982 2.492955 4.979153 5.511373 1.529985 5.502542 2.537371 0.000000 3.422769 3.446959 2.200682 1.103147 2.173695 3.823423 2.894072 2.710004 5.322559 2.883120 6.157227 6.000900 0.000000 2.806661 2.875621 2.187757 1.107359 2.172573 3.070867 2.625880 3.484224 4.409201 2.714444 5.554733 4.744547 1.760318 0.000000 2.051924 3.206145 2.849929 2.197013 1.113351 2.888885 4.315317 2.893522 4.109621 2.193557 4.688450 5.313448 2.531194 3.108642 0.000000 4.825521 2.666796 2.180700 3.494004 4.693448 3.925355 1.098406 2.769530 5.018103 5.967803 5.406712 5.073493 3.882888 3.666481 5.013446 0.000000 4.899189 3.401928 2.190468 2.795814 4.272104 4.467146 1.092543 2.797552 5.831234 5.302187 6.469998 6.033268 2.731399 2.911298 4.647161 1.773940 0.000000 4.254572 2.689665 2.192427 2.791055 4.098198 3.620855 1.095859 3.491952 4.754385 5.057900 5.613577 4.608819 3.307844 2.438215 4.773983 1.755961 1.775155 0.000000 4.360623 2.665483 2.181933 3.505175 4.105174 3.671970 2.793828 1.098386 4.813528 5.591490 4.707501 5.573061 3.755714 4.333526 3.816461 2.585988 3.177849 3.788599 0.000000 3.371021 2.762334 2.197992 2.791681 2.854688 3.233926 3.493663 1.094350 4.495303 4.272313 4.555288 5.597161 2.981877 3.851070 2.240147 3.787102 3.802885 4.355236 1.759953 0.000000 4.492515 3.417864 2.190942 2.839741 3.663623 4.283534 2.767321 1.093182 5.696504 4.930496 5.927225 6.496792 2.563343 3.750233 3.361143 3.095181 2.592664 3.794684 1.769152 1.771657 0.000000 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3.395933 4.682854 5.118792 4.326513 2.513366 5.837316 5.056406 1.554704 5.327668 0.000000 3.747842 2.884587 4.360319 5.114031 5.002986 2.540856 4.871991 5.209547 1.542114 6.114103 2.561075 0.000000 3.438259 3.470561 2.203137 1.106392 2.174672 3.838488 2.920581 2.723237 5.349865 2.853764 6.078155 6.180946 0.000000 2.743045 2.893844 2.188950 1.108037 2.160407 3.041475 2.646775 3.507629 4.405537 2.768677 5.495071 5.114908 1.788152 0.000000 2.099871 3.166590 2.814263 2.183747 1.109521 2.875705 4.296675 2.898238 4.115236 2.174890 4.281702 5.364472 2.525247 3.086466 0.000000 4.848175 2.663725 2.184251 3.505188 4.712497 3.921572 1.103745 2.745798 4.976052 6.022951 5.919747 4.760541 3.902373 3.689727 4.978699 0.000000 4.914371 3.421398 2.198092 2.798423 4.287708 4.473030 1.106045 2.799451 5.820307 5.325247 6.793416 5.969150 2.744829 2.927625 4.634878 1.797948 0.000000 4.219242 2.694592 2.194186 2.793774 4.102916 3.584898 1.104684 3.497833 4.705507 5.124430 5.953584 4.663902 3.332631 2.444567 4.742142 1.785336 1.796068 0.000000 4.437603 2.630972 2.184695 3.520548 4.133674 3.686720 2.794297 1.103811 4.775797 5.607670 5.057275 5.030005 3.777004 4.344892 3.798273 2.555804 3.202251 3.787051 0.000000 3.517121 2.800866 2.214654 2.803102 2.896575 3.330634 3.506605 1.105059 4.572626 4.263215 4.651818 5.351428 2.958954 3.864136 2.235769 3.785086 3.801691 4.371055 1.783128 0.000000 4.615082 3.430821 2.198037 2.876683 3.741776 4.346031 2.738322 1.105928 5.731843 4.963159 6.139079 6.242402 2.595312 3.782043 3.425884 3.035387 2.551722 3.776823 1.794540 1.795319 0.000000 2.455054 3.263185 4.501116 4.578193 3.942263 2.119989 5.399614 5.477486 1.108539 4.639566 2.165792 2.180186 5.657963 4.508901 4.444931 5.713038 6.369734 5.124062 5.708028 5.334872 6.463936 0.000000 2.697560 4.524175 4.229322 2.815047 2.176158 3.913648 5.132638 5.200057 4.913298 1.104200 5.684686 6.103181 3.194733 2.550935 3.095440 6.120668 5.389415 4.935954 6.149399 5.023194 5.534395 4.569535 0.000000 3.394975 4.983188 4.319945 2.868746 2.174446 4.598690 5.379875 4.791184 5.801918 1.105397 6.263700 7.071063 2.703168 3.162693 2.522263 6.358975 5.396437 5.524410 5.854377 4.427109 4.891759 5.711867 1.794556 0.000000 2.622585 4.849639 4.729426 3.524302 2.176126 4.036129 5.992963 5.291018 4.862624 1.103646 5.134226 6.300429 3.864411 3.766893 2.515107 6.857251 6.316308 6.039255 6.209594 4.747141 5.729204 4.587004 1.789396 1.792844 0.000000 3.590324 3.298828 4.534198 5.239151 4.611389 2.803953 5.663604 4.620532 2.198120 5.804433 1.105563 2.811484 6.120390 5.763264 4.377786 5.586601 6.599330 5.950751 4.430118 4.219462 5.713640 3.090918 6.273170 6.633602 5.706705 0.000000 2.769777 3.761681 4.816011 4.971738 3.899967 2.738376 6.144096 5.100961 2.206519 4.720757 1.104056 3.523596 5.847537 5.427166 3.742114 6.377703 7.000112 6.310473 5.288220 4.503132 6.120783 2.511335 5.198012 5.625148 4.357612 1.795097 0.000000 4.005360 4.365008 5.721943 6.155905 5.340824 3.475961 6.789307 6.129327 2.196637 6.223615 1.105254 2.811020 7.141702 6.445921 5.335643 6.812552 7.785242 6.822623 6.059231 5.739254 7.220269 2.505301 6.504292 7.202635 5.931906 1.790602 1.791759 0.000000 3.959579 2.982648 4.307618 4.996569 5.123397 2.807486 4.524804 5.397873 2.198085 6.155399 3.527489 1.104204 6.063192 4.780290 5.669762 4.462946 5.612375 4.092784 5.284639 5.713373 6.337859 2.525464 5.969521 7.095481 6.476424 3.836708 4.377414 3.815092 0.000000 4.168195 2.711562 4.143723 5.187631 5.230176 2.798657 4.581450 4.752098 2.186701 6.516235 2.839029 1.103180 6.177232 5.343480 5.434377 4.253625 5.670811 4.568949 4.363435 4.965637 5.784691 3.098449 6.626962 7.381284 6.772584 2.641156 3.844499 3.206974 1.779070 0.000000 4.556400 3.967933 5.453541 6.156438 5.913374 3.495106 5.967177 6.244419 2.184560 6.928367 2.784673 1.105769 7.233916 6.132554 6.246035 5.812329 7.067226 5.722523 6.016369 6.311689 7.297860 2.532590 6.895187 7.933176 6.988813 3.126406 3.802280 2.579716 1.795119 1.798016 0.000000 1.1077170 0.7347912 0.5330349 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5872 LenP2D= 19916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.08D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.383784684801 -521.469832607826 -0.086047923025 -521.664656643809 -0.194824035982 -521.064700346785 0.599956297024 -521.651783900411 -0.587083553626 -521.727422781069 -0.075638880659 -521.727585597033 -0.000162815964 -521.727664923863 -0.000079326830 -521.727673868971 -0.000008945108 -521.727660108148 0.000013760823 -521.727660375977 -0.000000267830 -521.727660333415 0.000000042562 -521.727660440792 -0.000000107377 -521.727660459009 -0.000000018217 -521.727660459299 -0.000000000290 -521.727660459344 -0.000000000045 -521.727660459355 -0.000000000011 -521.727660459 17 5.194494007966e+02 -2.764561843945e+03 9.480748267331e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27740898e-01 -3.57017077e-01 -7.92845942e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004180672 -0.013681901 0.000261691 0.008171908 0.016184937 -0.000209831 -0.003506839 -0.004171601 0.004410822 -0.003302248 0.004718886 0.002618945 -0.007123626 -0.006086782 -0.001893261 0.006290510 -0.009084338 -0.000034542 0.004141507 0.004131811 -0.000977628 0.003610540 0.004445551 -0.002119229 -0.000289380 -0.003202729 0.000761552 -0.002436933 -0.006343683 -0.003213448 0.003180534 0.005336074 -0.004594032 0.002859356 0.004711372 0.005471267 -0.001724814 -0.000581283 -0.002988597 0.003456735 -0.001491786 0.000003155 -0.005315714 -0.000795307 0.003435624 0.002125763 0.002981736 -0.002875681 -0.008961489 0.000262955 -0.000444223 0.001780491 -0.004016169 0.004673337 0.002870556 0.003262404 0.000356311 0.001480647 -0.005563180 -0.004089011 -0.008339745 0.001034253 0.001459170 -0.004127798 0.011030038 0.000637973 0.000893357 0.003275670 0.004564522 -0.007101013 -0.000399884 -0.001417583 0.001344679 -0.001847942 -0.003571528 -0.001736402 0.003283717 0.001815614 -0.002327295 -0.002859101 -0.005371961 0.006997536 -0.002230817 0.000544732 -0.002602286 -0.003665974 0.004546270 -0.001625232 0.003503855 -0.001449892 0.007136023 -0.002140781 -0.000310537 0.016184937 0.004540778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -521.733785153297 -521.733844177573 -0.000059024276 -521.733993670037 -0.000149492465 -521.733991602633 0.000002067405 -521.733994341632 -0.000002738999 -521.733994340577 0.000000001055 -521.733994389341 -0.000000048765 -521.733994392363 -0.000000003021 -521.733994392407 -0.000000000045 -521.733994392408 0.000000000000 -521.733994392 10 5.190085972368e+02 -2.751729218582e+03 9.419625413227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.780295 -13.971192 -9.972329 -9.958443 -9.939464 -9.902764 -9.898618 -9.890908 -9.882629 -9.877518 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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0.12611 0.20645 1.17427 0.81423 0.72733 0.69325 0.91304 0.90339 0.88571 0.21075 0.21235 0.18327 1.17427 0.81426 0.72682 0.69287 0.91712 0.91532 0.87037 0.22519 0.22826 0.15577 1.17431 0.81410 0.72533 0.59202 0.83965 0.91490 0.87215 0.06989 0.09301 0.04673 1.17423 0.81429 0.72609 0.69540 0.91763 0.87103 0.93035 0.20906 0.14642 0.23560 1.17427 0.81432 0.72702 0.68947 0.90952 0.92767 0.86050 0.21621 0.24025 0.13978 1.17426 0.81433 0.72617 0.69158 0.90322 0.89362 0.90700 0.19700 0.17048 0.21283 0.51140 0.28123 0.51072 0.26926 0.51770 0.26603 0.50928 0.25901 0.51106 0.29150 0.51083 0.26847 0.50866 0.25288 0.51284 0.27269 0.51057 0.28468 0.51229 0.26735 0.50871 0.26674 0.50853 0.28242 0.50860 0.25544 0.50966 0.27159 0.51061 0.25742 0.51140 0.27179 0.51084 0.27195 0.50819 0.26047 0.51133 0.28893 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.270462 -0.077472 0.222224 -0.477512 -0.002282 0.138130 -0.717618 -0.720245 -0.142085 -0.720091 -0.699024 -0.690474 0.207372 0.220020 0.216271 0.231702 0.197430 0.220692 0.238460 0.214467 0.204748 0.220356 0.224546 0.209048 0.235963 0.218756 0.231975 0.216801 0.217216 0.231347 0.199737 0.00000 -7.33157092e-01 -3.29161025e-01 -2.16512437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8635 -0.8366 -0.5503 2.1155 -69.8266 -77.5631 -74.7836 0.1833 0.4249 -0.4417 4.2312 -3.5053 -0.7258 0.1833 0.4249 -0.4417 0.8411 -7.3974 -8.7961 -6.7053 -6.7331 -4.5053 -1.0119 -5.5243 -6.9456 -2.2714 -1730.5309 -1050.4150 -430.0961 -8.3959 10.2438 9.1762 -85.7130 3.6445 -86.1452 -475.5289 -381.2968 -249.7670 -29.6465 0.1164 5.2785 0 -521.7339944 8.542E-9 1.47E-5 3.1457581,-2.6061092,-0.5396489,0.1363033,0.3158982,-0.3283747 C01 [X(C10H19N1O1)] -0.7331571 -0.329161 -0.2165124 @ 0.000009057 -0.000015460 -0.000007626 0.000026218 0.000022698 0.000009024 0.000001428 0.000005856 0.000009958 0.000006421 0.000002901 0.000015215 -0.000004949 0.000021824 -0.000006294 -0.000040384 -0.000035585 -0.000032328 -0.000007077 -0.000002649 0.000000596 0.000006066 -0.000007392 0.000004512 0.000042633 0.000017244 0.000073091 0.000006832 -0.000007445 0.000005105 -0.000025201 0.000004507 -0.000006854 0.000005528 0.000011461 -0.000045737 -0.000005307 0.000003578 -0.000002219 0.000002095 0.000007465 0.000003765 0.000002740 -0.000002648 0.000006123 0.000002545 -0.000001000 -0.000001957 -0.000001648 0.000006979 0.000008551 0.000005494 -0.000002177 0.000001477 -0.000002527 0.000001043 -0.000002551 -0.000003304 -0.000007236 0.000000240 -0.000011873 0.000004709 0.000000976 -0.000008743 0.000004727 -0.000018670 0.000004199 0.000001790 0.000008585 -0.000005803 0.000005808 0.000007439 -0.000007788 0.000000838 0.000002748 0.000000514 0.000005355 -0.000009466 -0.000004116 -0.000013133 -0.000010157 0.000002830 -0.000010406 -0.000010253 0.000012862 -0.000010470 0.000012088 -0.000012248 -0.000011504 -0.000011332 0.000003508 -0.000001680 -0.000004048 150.11309999999997 AuxInfo=1/0/N:11,12,10,7,8,4,9,5,6,3,2,1/E:(1,2)(4,5)/CRV:9.3,11.2/rA:31ON2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s1s2;s3;s3;s6;s5;s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000293722 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,12,10,7,8,4,9,5,6,3,2,1/E:(1,2)(4,5)/CRV:9.3,11.2/rA:31ON2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s1s2;s3;s3;s6;s5;s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12250.inp" -scrdir="/scratch/" chk=000293722-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293722 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000356 0.000071 0.047912 0.013752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.323674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.0241032764 158 364 158 47 47 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 31 31 31 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,7,8,4,9,5,6,3,2,1/E:(1,2)(4,5)/CRV:9.3,11.2/rA:31ON2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s1s2;s3;s3;s6;s5;s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435597 0.000000 2.931787 1.498688 0.000000 2.479619 2.525126 1.557652 0.000000 1.496933 2.878826 2.559170 1.538508 0.000000 1.425013 1.297175 2.437262 2.781813 2.476146 0.000000 4.210787 2.441456 1.546532 2.543407 3.894299 3.551971 0.000000 3.802970 2.464118 1.551565 2.570768 3.215944 3.367782 2.527733 0.000000 2.407621 2.487658 3.873693 4.281802 3.789828 1.522705 4.808474 4.686306 0.000000 2.416727 4.305742 3.943875 2.576179 1.527743 3.718811 5.087545 4.625531 4.808800 0.000000 3.073088 3.395932 4.682854 5.118792 4.326513 2.513366 5.837315 5.056406 1.554703 5.327668 0.000000 3.747842 2.884587 4.360319 5.114031 5.002986 2.540857 4.871991 5.209548 1.542114 6.114103 2.561075 0.000000 3.438259 3.470560 2.203137 1.106392 2.174672 3.838488 2.920581 2.723238 5.349865 2.853764 6.078155 6.180946 0.000000 2.743045 2.893843 2.188950 1.108036 2.160406 3.041474 2.646775 3.507630 4.405537 2.768677 5.495070 5.114908 1.788152 0.000000 2.099870 3.166590 2.814264 2.183747 1.109521 2.875705 4.296675 2.898239 4.115237 2.174889 4.281702 5.364473 2.525247 3.086466 0.000000 4.848175 2.663724 2.184250 3.505188 4.712496 3.921571 1.103745 2.745798 4.976052 6.022950 5.919746 4.760541 3.902373 3.689727 4.978699 0.000000 4.914371 3.421398 2.198092 2.798423 4.287708 4.473029 1.106046 2.799451 5.820308 5.325247 6.793415 5.969150 2.744829 2.927625 4.634878 1.797948 0.000000 4.219242 2.694592 2.194186 2.793774 4.102916 3.584898 1.104683 3.497833 4.705507 5.124430 5.953584 4.663902 3.332631 2.444567 4.742142 1.785336 1.796067 0.000000 4.437602 2.630972 2.184695 3.520548 4.133674 3.686720 2.794297 1.103810 4.775797 5.607669 5.057274 5.030005 3.777004 4.344892 3.798273 2.555803 3.202251 3.787050 0.000000 3.517121 2.800866 2.214654 2.803102 2.896575 3.330633 3.506606 1.105059 4.572626 4.263215 4.651818 5.351428 2.958954 3.864136 2.235769 3.785086 3.801691 4.371055 1.783128 0.000000 4.615082 3.430821 2.198036 2.876683 3.741775 4.346031 2.738322 1.105928 5.731843 4.963158 6.139078 6.242402 2.595312 3.782043 3.425884 3.035387 2.551722 3.776822 1.794540 1.795319 0.000000 2.455055 3.263185 4.501117 4.578193 3.942264 2.119990 5.399613 5.477487 1.108539 4.639567 2.165792 2.180186 5.657963 4.508901 4.444932 5.713038 6.369734 5.124063 5.708028 5.334872 6.463936 0.000000 2.697560 4.524175 4.229322 2.815047 2.176158 3.913648 5.132638 5.200057 4.913298 1.104200 5.684687 6.103182 3.194733 2.550935 3.095440 6.120668 5.389415 4.935954 6.149398 5.023194 5.534395 4.569536 0.000000 3.394974 4.983187 4.319944 2.868745 2.174445 4.598690 5.379874 4.791185 5.801918 1.105396 6.263699 7.071063 2.703167 3.162693 2.522262 6.358974 5.396436 5.524409 5.854376 4.427109 4.891758 5.711867 1.794556 0.000000 2.622585 4.849638 4.729427 3.524302 2.176126 4.036129 5.992962 5.291018 4.862624 1.103647 5.134226 6.300430 3.864411 3.766893 2.515107 6.857251 6.316308 6.039255 6.209593 4.747141 5.729204 4.587004 1.789396 1.792844 0.000000 3.590324 3.298829 4.534198 5.239152 4.611389 2.803954 5.663604 4.620533 2.198120 5.804433 1.105563 2.811484 6.120390 5.763264 4.377786 5.586601 6.599330 5.950751 4.430118 4.219462 5.713641 3.090917 6.273171 6.633601 5.706705 0.000000 2.769776 3.761681 4.816012 4.971738 3.899967 2.738376 6.144096 5.100962 2.206519 4.720757 1.104057 3.523597 5.847537 5.427165 3.742115 6.377702 7.000112 6.310473 5.288221 4.503132 6.120783 2.511335 5.198012 5.625148 4.357612 1.795097 0.000000 4.005360 4.365008 5.721943 6.155905 5.340824 3.475961 6.789307 6.129326 2.196637 6.223615 1.105254 2.811021 7.141701 6.445921 5.335643 6.812551 7.785242 6.822623 6.059231 5.739254 7.220268 2.505301 6.504292 7.202634 5.931906 1.790602 1.791758 0.000000 3.959579 2.982649 4.307618 4.996569 5.123397 2.807487 4.524803 5.397874 2.198086 6.155399 3.527488 1.104204 6.063191 4.780290 5.669763 4.462945 5.612374 4.092784 5.284640 5.713373 6.337859 2.525464 5.969521 7.095480 6.476424 3.836708 4.377415 3.815092 0.000000 4.168195 2.711563 4.143723 5.187632 5.230176 2.798657 4.581449 4.752098 2.186701 6.516235 2.839029 1.103181 6.177231 5.343480 5.434378 4.253624 5.670811 4.568948 4.363436 4.965636 5.784691 3.098449 6.626962 7.381284 6.772584 2.641157 3.844500 3.206975 1.779069 0.000000 4.556401 3.967934 5.453541 6.156439 5.913374 3.495106 5.967177 6.244419 2.184560 6.928368 2.784673 1.105768 7.233916 6.132554 6.246035 5.812329 7.067226 5.722523 6.016369 6.311689 7.297861 2.532590 6.895187 7.933176 6.988813 3.126406 3.802280 2.579717 1.795119 1.798016 0.000000 C10H19NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,12,10,7,8,4,9,5,6,3,2,1/E:(1,2)(4,5)/CRV:9.3,11.2/rA:31ON2CCCC3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s1s2;s3;s3;s6;s5;s9;s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1077171 0.7347912 0.5330349 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= 6105 NPrTT= 30199 LenC2= 5872 LenP2D= 19916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.08D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.403227878905 -521.481295804315 -0.078067925409 -521.667521883375 -0.186226079060 -521.007938163259 0.659583720116 -521.650176445316 -0.642238282057 -521.733695176117 -0.083518730801 -521.733888517678 -0.000193341561 -521.733985908018 -0.000097390340 -521.733997282043 -0.000011374026 -521.733976113222 0.000021168822 -521.733976445714 -0.000000332492 -521.733976410043 0.000000035671 -521.733976515958 -0.000000105916 -521.733976543739 -0.000000027781 -521.733976544130 -0.000000000390 -521.733976544150 -0.000000000020 -521.733976544140 0.000000000010 -521.733976544 17 5.190086656341e+02 -2.751729377503e+03 9.419626320485e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 402653184 MDV= 323661876 LenX= 323661876 LenY= 323636471 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914397. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 1.39D+02 6.36D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 5.53D+01 2.10D+00. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 3.89D-02 2.02D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 6.68D-06 2.22D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 3.90D-10 1.99D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 1.08D-14 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 414 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.638 2.704 123.809 -1.160 0.595 97.760 194.247 12.716 209.819 -5.155 -4.163 158.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1370.300S 2018-04-23T12:58:36.000+02:00 -18.78030 -13.97118 -9.97233 -9.95844 -9.93946 -9.90276 -9.89862 -9.89091 -9.88262 -9.87752 -9.87729 -9.86928 -0.95916 -0.82292 -0.74770 -0.70050 -0.68528 -0.62382 -0.61506 -0.60365 -0.57911 -0.53662 -0.50630 -0.46801 -0.44357 -0.41700 -0.39988 -0.39444 -0.39016 -0.37569 -0.36197 -0.35578 -0.34964 -0.34305 -0.33344 -0.32799 -0.32382 -0.31751 -0.30892 -0.30246 -0.29192 -0.28898 -0.28429 -0.27404 -0.26353 -0.20866 -0.19160 -0.01013 0.05940 0.08323 0.09067 0.10134 0.10458 0.11692 0.12320 0.12855 0.13128 0.13453 0.13765 0.14288 0.15303 0.16118 0.17149 0.17316 0.17804 0.18134 0.18442 0.18785 0.19504 0.19798 0.20350 0.20994 0.22012 0.22157 0.22575 0.23304 0.23940 0.24546 0.26805 0.27113 0.27241 0.29229 0.29746 0.30516 0.31840 0.32219 0.32395 0.33197 0.34866 0.36444 0.37230 0.37455 0.37954 0.38425 0.41053 0.41740 0.42198 0.43309 0.45500 0.46620 0.47941 0.50128 0.51611 0.53194 0.54631 0.57358 0.60326 0.62369 0.67071 0.69878 0.74794 0.77802 0.82046 0.85470 0.87369 0.88488 0.91506 0.93979 0.95775 0.96157 0.97672 0.99536 1.01361 1.05367 1.05858 1.06220 1.08108 1.08807 1.09895 1.11159 1.12032 1.13093 1.14281 1.15061 1.15934 1.18070 1.18619 1.24978 1.26956 1.27388 1.29628 1.33738 1.38765 1.42959 1.56524 1.77938 22.43440 22.49305 22.56734 22.59828 22.63199 22.64375 22.64745 22.65717 22.67175 22.68957 31.59319 41.56314 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.270473 -0.077473 0.222364 -0.477622 -0.002311 0.138220 -0.717584 -0.720286 -0.142136 -0.720056 -0.699063 -0.690395 0.207353 0.220063 0.216267 0.231699 0.197428 0.220686 0.238466 0.214457 0.204732 0.220322 0.224539 0.209042 0.235963 0.218762 0.231965 0.216826 0.217200 0.231315 0.199731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.270473 -0.077473 0.222364 -0.050206 0.213956 0.138220 -0.067771 -0.062632 0.078187 -0.050512 -0.031510 -0.042149 0.00000 -7.29312026e-01 3.78666501e-01 1.32255872e-01 1.30637565e+02 2.70415065e+00 1.23808719e+02 -1.15966447e+00 5.94771938e-01 9.77603315e+01 -7.1845 -0.0009 -0.0008 -0.0006 7.8102 9.5084 34.6119 86.5707 91.7344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2418 86.5563 91.7338 137.1712 155.6284 188.4073 195.8767 206.8918 222.4324 235.0641 252.0611 267.6514 301.9295 316.0270 341.1092 383.9858 433.5313 448.9786 486.0285 491.7431 516.5683 586.7981 682.0568 772.7303 794.3258 814.1810 867.5155 893.7693 918.7629 922.1795 927.3096 934.1687 960.2796 977.3514 994.6129 1035.6192 1066.4464 1084.4815 1114.4449 1128.3224 1143.5688 1172.1333 1180.7076 1203.5513 1226.0375 1259.8632 1293.4884 1296.3715 1317.3595 1343.0964 1356.7488 1370.8216 1372.3236 1389.6006 1390.4933 1392.0781 1440.1530 1453.7187 1458.6827 1461.2399 1466.6436 1469.9174 1470.5225 1473.5890 1476.2750 1487.2678 1488.6761 1641.4710 2975.1920 2978.7010 2979.6218 2981.9649 2986.8934 2987.0577 2989.7103 2994.8157 3049.0382 3073.9032 3077.7664 3080.5914 3082.5626 3087.6220 3088.0845 3088.8969 3093.9878 3096.8586 3098.5240 2.5943 4.0225 2.9981 2.5268 2.7109 1.0388 1.0396 1.0659 1.5697 1.2767 1.3321 2.3995 2.3096 2.6939 2.4648 2.5346 2.6506 4.2930 3.0521 3.0922 3.0841 2.8495 5.6053 3.5238 4.2087 3.3671 2.1430 2.2157 1.9312 1.2568 1.8721 1.5440 1.4193 1.7075 1.2810 1.8189 2.6531 2.1086 1.7917 2.4096 1.8611 2.1058 1.9036 2.6677 2.4441 1.9000 1.5280 1.3646 1.2628 1.6647 1.5884 1.2164 1.2151 1.2135 1.2098 1.2543 1.0828 1.0561 1.0478 1.0480 1.0496 1.0617 1.0473 1.0496 1.0491 1.0527 1.0582 10.4024 1.0715 1.0392 1.0346 1.0419 1.0553 1.0397 1.0399 1.0800 1.1026 1.0999 1.1004 1.0994 1.1000 1.0994 1.1004 1.0995 1.0992 1.1004 1.0993 0.0018 0.0178 0.0149 0.0280 0.0387 0.0217 0.0235 0.0269 0.0458 0.0416 0.0499 0.1013 0.1241 0.1585 0.1690 0.2202 0.2935 0.5099 0.4248 0.4405 0.4849 0.5781 1.5363 1.2397 1.5646 1.3151 0.9502 1.0428 0.9605 0.6297 0.9485 0.7939 0.7711 0.9610 0.7466 1.1494 1.7778 1.4611 1.3111 1.8074 1.4340 1.7046 1.5636 2.2768 2.1646 1.7769 1.5062 1.3512 1.2912 1.7693 1.7227 1.3467 1.3483 1.3806 1.3782 1.4322 1.3231 1.3149 1.3136 1.3184 1.3302 1.3516 1.3343 1.3428 1.3472 1.3719 1.3817 16.5139 5.5884 5.4323 5.4118 5.4588 5.5471 5.4657 5.4762 5.7069 6.0394 6.1235 6.1415 6.1472 6.1585 6.1752 6.1826 6.1807 6.1995 6.2177 6.2185 0.0115 0.4687 2.1594 0.0313 1.1702 0.3192 0.0572 0.0873 0.2935 0.3626 0.2817 0.2838 1.4032 1.6577 1.4072 0.6119 1.3137 6.1212 2.8403 6.5642 2.7454 0.6030 2.3253 1.2490 8.6621 10.0363 6.7082 2.6384 9.7839 2.0426 10.7588 5.4141 1.9076 13.6783 1.2837 65.8106 159.6561 1.7340 17.9822 1.9603 26.4886 20.8161 1.0852 18.6556 36.5140 24.0325 18.8940 2.8800 6.8605 10.3174 9.9595 13.2942 23.4826 13.6043 35.9542 7.0851 3.3132 2.6927 6.2806 14.0142 7.4977 3.8968 1.4933 16.9249 9.7419 17.9642 12.8031 168.4683 3.0623 26.8555 44.8514 27.6853 33.1656 35.5057 32.4437 14.0719 21.6465 26.8274 17.9676 62.8490 36.9962 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