Gaussian 09 GINC-KIMIK2027 CBGUSER 000258551 EM64L-G09RevD.01 22-Feb-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 194.12259999999992 0 1 AuxInfo=1/0/N:9,10,15,6,7,12,11,5,8,14,13,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;;s11;s1s2s11;s3s12;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30821.inp" -scrdir="/scratch/" chk=000258551.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 000258551 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 14 15 15 15 8 13 13 14 5 6 7 8 16 17 9 18 19 10 20 21 22 23 24 25 26 27 28 29 12 13 30 31 14 32 33 15 34 35 36 1.462 1.374 1.2097 1.2097 1.4956 1.4999 1.5023 1.5345 1.1118 1.1121 1.5292 1.1113 1.1141 1.5292 1.1113 1.1139 1.1024 1.1048 1.0946 1.0986 1.0959 1.0947 1.0987 1.0958 1.526 1.5024 1.1194 1.112 1.5166 1.1086 1.1167 1.5014 1.1015 1.0986 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 4 10 10 20 1 1 1 5 5 22 6 6 6 24 24 25 7 7 7 27 27 28 12 12 12 13 13 30 11 11 11 14 14 32 1 1 2 3 3 12 14 14 14 34 34 35 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 2 11 11 12 15 15 34 35 36 35 36 36 118.3162 112.0166 110.8912 111.6531 106.3209 111.2378 113.9441 109.2814 110.0276 106.0096 110.0995 112.8147 107.8607 110.2732 109.0497 106.5944 109.8251 112.7686 108.4056 110.241 109.081 106.3919 108.9356 109.1694 101.6062 112.907 112.8039 110.7621 111.0364 110.8223 112.1349 107.9101 107.8626 106.8724 110.9807 110.8687 112.0759 107.9276 107.9307 106.8601 111.1389 110.2712 111.2953 109.2369 110.6983 103.9585 111.8306 110.574 109.9181 110.6974 108.9852 104.5765 122.1832 108.578 129.2376 122.5765 122.3002 115.1222 110.9838 111.4193 112.7351 106.7145 107.3826 107.3061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 13 13 13 30 30 30 31 31 31 12 12 30 30 31 31 11 11 32 32 33 33 3 3 3 12 12 12 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 22 23 2 11 8 16 17 8 16 17 9 18 19 9 18 19 10 20 21 10 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 32 33 14 32 33 14 32 33 1 2 1 2 1 2 3 15 3 15 3 15 34 35 36 34 35 36 78.2144 -45.4913 -162.5261 0.4434 -179.1862 -141.3774 -22.4997 97.2579 93.1469 -147.9754 -28.2178 72.1851 -51.4722 -168.9288 -162.7587 73.5841 -43.8725 -159.0051 77.6168 -39.9139 75.3156 -48.0625 -165.5932 174.4845 -64.0599 62.4621 54.3312 175.7868 -57.6913 -61.6778 59.7778 -173.7002 171.4583 51.5396 -67.7961 -63.4184 176.6629 57.3272 53.3023 -66.6164 174.0479 170.4499 50.5152 -68.7972 -64.7016 175.3637 56.0513 51.774 -68.1606 172.527 -158.873 77.2757 -37.681 -37.5829 -161.4341 83.6092 77.2489 -46.6024 -161.5591 -159.1305 21.2742 78.9753 -100.62 -34.9134 145.4913 11.1826 -169.1999 134.9645 -45.418 -110.5479 69.0696 10.914 -107.859 131.4208 -168.7046 72.5224 -48.1978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7468 LenP2D= 23810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.83D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00181 0.00236 0.00350 0.00383 0.00456 0.00490 0.00521 0.00571 0.00688 0.00852 0.01810 0.02073 0.02660 0.03772 0.03945 0.04361 0.04586 0.04652 0.04953 0.04982 0.05169 0.05386 0.05424 0.05425 0.05510 0.05542 0.05576 0.05648 0.05696 0.05873 0.07066 0.07361 0.08868 0.09421 0.09438 0.09454 0.09580 0.11713 0.12323 0.12871 0.12926 0.12941 0.13169 0.13754 0.15833 0.15931 0.16001 0.16011 0.16022 0.16040 0.16084 0.16190 0.16344 0.19733 0.19958 0.21390 0.21964 0.22128 0.22757 0.24054 0.24316 0.24741 0.24965 0.25193 0.25504 0.27727 0.29114 0.29611 0.29643 0.30016 0.30868 0.31518 0.31656 0.31899 0.32192 0.32213 0.32250 0.32368 0.32376 0.32420 0.32500 0.32589 0.32722 0.32977 0.33161 0.33313 0.33512 0.33598 0.33826 0.33842 0.33881 0.33931 0.34084 0.34239 0.34307 0.34486 0.35221 0.39483 0.50870 0.87947 1.00211 RFO step: Lambda=-3.69395903D-08. 1 2 3 0.00125360 0.00000119 0.00000000 0.00000065 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.82778 2.63550 2.37294 2.38179 2.79983 2.80808 2.81603 2.91075 2.08634 2.10616 2.91142 2.11533 2.08806 2.91093 2.11478 2.09015 2.08542 2.07854 2.09022 2.08609 2.08905 2.09014 2.08620 2.08874 2.90512 2.86738 2.09612 2.08421 2.89268 2.09184 2.09979 2.87824 2.08067 2.09373 2.08815 2.03194 1.98869 1.96464 1.98397 1.90666 1.91614 1.96013 1.90158 1.90815 1.87019 1.96929 1.94550 1.87671 1.91640 1.89387 1.85750 1.97190 1.93811 1.88064 1.91670 1.89943 1.85244 1.93033 1.89979 1.82758 1.93587 1.93967 1.92746 1.92877 1.92110 1.95275 1.89855 1.87683 1.88420 1.92595 1.92233 1.95495 1.89802 1.87766 1.88324 1.95871 1.89189 1.96038 1.89347 1.90903 1.84571 1.97751 1.95356 1.90068 1.91104 1.87738 1.83671 2.15302 1.93203 2.19806 2.12787 2.12493 2.03034 1.92705 1.90718 1.94417 1.89269 1.92303 1.86802 1.49540 -0.63558 -2.69691 0.05177 -3.07696 -2.46669 -0.38244 1.69631 1.52452 -2.67443 -0.59567 1.28953 -0.87631 -2.90592 -2.71115 1.40619 -0.62341 -2.65734 1.46334 -0.55847 1.33150 -0.83101 -2.85281 -3.06137 -0.95169 1.19967 1.12859 -3.04491 -0.89356 -0.91001 1.19967 -2.93216 3.12346 1.02605 -1.06890 -0.97797 -3.07537 1.11286 1.04566 -1.05174 3.13649 3.11480 1.01906 -1.07696 -0.99415 -3.08990 1.09727 1.02671 -1.06903 3.11813 -2.66664 1.44517 -0.57821 -0.57580 -2.74718 1.51262 1.45708 -0.71430 -2.73768 -2.76454 0.39032 1.42873 -1.69960 -0.57666 2.57820 0.25750 -2.89494 2.45178 -0.70066 -1.84420 1.28654 0.28846 -1.79183 2.43104 -2.84231 1.36059 -0.69972 0.00002 -0.00002 -0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00011 -0.00005 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 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0.00017 0.00020 0.00015 0.00016 0.00019 -0.00132 -0.00132 -0.00104 -0.00109 -0.00109 -0.00081 -0.00131 -0.00130 -0.00103 -0.00050 -0.00072 -0.00076 -0.00098 -0.00061 -0.00083 -0.00045 -0.00057 -0.00056 -0.00068 -0.00069 -0.00080 -0.00013 -0.00008 -0.00023 -0.00002 0.00004 -0.00012 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00005 0.00005 -0.00003 0.00002 -0.00005 0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00005 0.00001 0.00012 0.00002 0.00005 0.00003 0.00004 -0.00006 -0.00005 -0.00003 -0.00009 -0.00005 0.00006 -0.00001 0.00010 0.00000 -0.00010 0.00001 0.00004 -0.00001 0.00005 0.00001 0.00012 -0.00003 0.00002 -0.00004 -0.00005 -0.00001 0.00009 -0.00005 -0.00007 0.00003 0.00002 -0.00002 0.00007 0.00000 -0.00010 0.00003 0.00003 -0.00003 -0.00004 0.00014 -0.00006 0.00004 0.00001 -0.00008 -0.00001 -0.00006 0.00010 -0.00002 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-0.00223 -0.00214 -0.00181 -0.00189 -0.00180 -0.00146 -0.00215 -0.00206 -0.00172 -0.00112 -0.00100 -0.00156 -0.00143 -0.00133 -0.00120 -0.00060 -0.00048 -0.00081 -0.00069 -0.00100 -0.00088 0.00149 0.00175 0.00150 0.00137 0.00163 0.00138 2.82786 2.63538 2.37287 2.38174 2.79978 2.80809 2.81605 2.91073 2.08635 2.10620 2.91141 2.11530 2.08807 2.91089 2.11474 2.09015 2.08543 2.07853 2.09022 2.08610 2.08908 2.09014 2.08622 2.08876 2.90508 2.86740 2.09607 2.08425 2.89251 2.09190 2.09977 2.87826 2.08073 2.09373 2.08814 2.03195 1.98871 1.96473 1.98402 1.90683 1.91614 1.96018 1.90157 1.90802 1.87010 1.96924 1.94548 1.87677 1.91638 1.89393 1.85748 1.97181 1.93812 1.88068 1.91670 1.89947 1.85243 1.93036 1.89974 1.82757 1.93580 1.93976 1.92748 1.92885 1.92111 1.95269 1.89855 1.87688 1.88410 1.92603 1.92239 1.95483 1.89800 1.87772 1.88317 1.95864 1.89219 1.96022 1.89363 1.90911 1.84542 1.97758 1.95336 1.90085 1.91105 1.87759 1.83644 2.15302 1.93203 2.19806 2.12793 2.12489 2.03031 1.92701 1.90723 1.94440 1.89248 1.92293 1.86809 1.49593 -0.63496 -2.69627 0.05182 -3.07679 -2.46649 -0.38216 1.69652 1.52454 -2.67431 -0.59562 1.29010 -0.87567 -2.90527 -2.71040 1.40702 -0.62259 -2.65697 1.46377 -0.55806 1.33172 -0.83072 -2.85255 -3.06057 -0.95098 1.20041 1.12930 -3.04430 -0.89291 -0.90912 1.20047 -2.93132 3.12374 1.02627 -1.06853 -0.97775 -3.07522 1.11316 1.04587 -1.05160 3.13679 3.11530 1.01949 -1.07640 -0.99371 -3.08952 1.09777 1.02717 -1.06864 3.11866 -2.66887 1.44303 -0.58001 -0.57769 -2.74898 1.51116 1.45493 -0.71636 -2.73940 -2.76567 0.38932 1.42718 -1.70102 -0.57799 2.57700 0.25690 -2.89543 2.45098 -0.70135 -1.84521 1.28566 0.28995 -1.79008 2.43253 -2.84093 1.36223 -0.69835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.005503 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.199611e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 14 15 15 15 8 13 13 14 5 6 7 8 16 17 9 18 19 10 20 21 22 23 24 25 26 27 28 29 12 13 30 31 14 32 33 15 34 35 36 1.4964 1.3946 1.2557 1.2604 1.4816 1.486 1.4902 1.5403 1.104 1.1145 1.5407 1.1194 1.105 1.5404 1.1191 1.1061 1.1036 1.0999 1.1061 1.1039 1.1055 1.1061 1.104 1.1053 1.5373 1.5174 1.1092 1.1029 1.5307 1.107 1.1112 1.5231 1.101 1.108 1.105 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 4 10 10 20 1 1 1 5 5 22 6 6 6 24 24 25 7 7 7 27 27 28 12 12 12 13 13 30 11 11 11 14 14 32 1 1 2 3 3 12 14 14 14 34 34 35 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 2 11 11 12 15 15 34 35 36 35 36 36 116.4216 113.9436 112.5655 113.6733 109.2436 109.7866 112.3071 108.9528 109.3291 107.1538 112.8322 111.4687 107.5275 109.8015 108.511 106.4271 112.9813 111.0458 107.7526 109.8188 108.8292 106.1368 110.5997 108.8502 104.7126 110.9171 111.135 110.4356 110.5102 110.0708 111.8841 108.7787 107.5342 107.9568 110.3486 110.1415 112.0101 108.7487 107.582 107.9018 112.2258 108.3972 112.3215 108.4879 109.3794 105.7516 113.3033 111.9305 108.9009 109.4945 107.5662 105.2358 123.3588 110.697 125.9396 121.9179 121.7493 116.3298 110.412 109.2736 111.393 108.4433 110.1815 107.0298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 13 13 13 30 30 30 31 31 31 12 12 30 30 31 31 11 11 32 32 33 33 3 3 3 12 12 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 8 8 8 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 5 22 23 2 11 8 16 17 8 16 17 9 18 19 9 18 19 10 20 21 10 20 21 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 32 33 14 32 33 14 32 33 1 2 1 2 1 2 3 15 3 15 3 15 34 35 36 34 35 85.6804 -36.4159 -154.5213 2.9661 -176.2971 -141.3308 -21.9125 97.1916 87.3483 -153.2334 -34.1293 73.8849 -50.2087 -166.4967 -155.3374 80.569 -35.719 -152.2545 83.8431 -31.9979 76.2893 -47.6132 -163.4541 -175.4035 -54.5279 68.7358 64.6637 -174.4607 -51.197 -52.1395 68.7361 -168.0002 178.961 58.7886 -61.2434 -56.0335 -176.2059 63.7621 59.912 -60.2605 179.7075 178.4652 58.3879 -61.7053 -56.9608 -177.038 62.8688 58.8262 -61.251 178.6558 -152.7871 82.8021 -33.129 -32.9912 -157.4019 86.667 83.4845 -40.9262 -156.8573 -158.3967 22.3634 81.8602 -97.3797 -33.0402 147.7199 14.7536 -165.8681 140.4767 -40.145 -105.6649 73.7133 16.5273 -102.6643 139.2881 -162.8521 77.9563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:9,10,15,6,7,12,11,5,8,14,13,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;;s11;s1s2s11;s3s12;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263185 0.000000 5.017777 4.845307 0.000000 3.718240 4.322808 8.307505 0.000000 2.438929 3.157732 6.821763 1.495595 0.000000 4.795318 5.554968 9.107570 1.499880 2.483605 0.000000 4.507222 4.389588 8.864070 1.502321 2.469051 2.483844 0.000000 1.462013 2.724610 6.418532 2.425186 1.534544 3.673927 3.229539 0.000000 4.902549 6.211508 9.202709 2.482841 3.074746 1.529199 3.807512 3.948247 0.000000 5.689564 5.701671 10.274782 2.480659 3.781445 3.102179 1.529188 4.284836 4.278176 0.000000 2.336820 2.453556 2.773992 5.800978 4.375389 6.802262 6.360698 3.719335 6.972631 7.680614 0.000000 3.659156 2.891220 2.395612 6.925004 5.551792 8.014024 7.232752 4.901473 8.345094 8.546107 1.526032 0.000000 1.374044 1.209698 4.184168 4.455291 3.110307 5.592330 4.899854 2.435413 5.953253 6.201399 1.502434 2.497951 0.000000 4.852982 4.292007 1.209662 8.169717 6.730018 9.129578 8.561421 6.196703 9.363710 9.929556 2.519951 1.516609 3.814812 0.000000 6.162011 5.304845 2.378746 9.425339 8.029434 10.456001 9.672195 7.445304 10.772632 11.005795 3.878701 2.547097 5.035189 1.501393 0.000000 2.639517 3.771144 6.634868 2.162746 1.111770 2.529693 3.381510 2.171996 2.680139 4.623164 4.422167 5.744139 3.441342 6.741884 8.136426 0.000000 2.710047 2.603441 6.427311 2.196254 1.112075 3.101556 2.579246 2.181837 3.954732 4.079280 4.138874 5.114208 2.860805 6.272948 7.502683 1.776153 0.000000 5.074946 5.600088 8.908546 2.185659 2.722059 1.111256 2.892448 4.160661 2.179672 3.751098 6.820159 7.978247 5.689620 8.992852 10.315950 2.589786 3.003499 0.000000 5.737714 6.358403 10.154847 2.125060 3.421044 1.114103 2.584529 4.492344 2.166056 2.654225 7.792619 8.951589 6.510761 10.122257 11.410463 3.621711 3.963830 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8.574292 1.490177 2.471898 2.491380 0.000000 1.496397 2.767047 6.503010 2.464145 1.540303 3.709915 3.222198 0.000000 5.185117 6.487073 9.691461 2.521599 3.161041 1.540658 3.820337 4.070738 0.000000 5.648983 5.403084 9.962017 2.527033 3.793915 3.189830 1.540397 4.260175 4.315196 0.000000 2.396501 2.473006 2.843624 5.858416 4.488713 6.961934 6.239866 3.788168 7.387990 7.515524 0.000000 3.727864 2.902581 2.443734 6.970424 5.704494 8.169511 7.087959 4.972008 8.740317 8.294602 1.537325 0.000000 1.394648 1.255704 4.215921 4.485236 3.230682 5.710083 4.783352 2.457949 6.258577 6.012299 1.517351 2.535826 0.000000 4.950394 4.268354 1.260388 8.185261 6.846638 9.271544 8.340602 6.280873 9.821820 9.630349 2.562893 1.530742 3.852641 0.000000 6.282243 5.336144 2.434897 9.484420 8.207710 10.638099 9.506931 7.562148 11.241945 10.719526 3.939068 2.594456 5.114974 1.523101 0.000000 2.771819 4.126026 6.931749 2.126393 1.104045 2.519832 3.378887 2.167048 2.764826 4.636141 4.715767 6.085174 3.712425 7.084720 8.527074 0.000000 2.681874 2.871871 6.261808 2.165851 1.114531 3.089806 2.596298 2.179714 4.027744 4.103431 4.132893 5.208711 2.937920 6.258414 7.598436 1.785198 0.000000 5.142223 5.793197 8.930615 2.163032 2.710722 1.119384 2.949898 4.170212 2.189772 3.900393 6.946003 8.144114 5.814054 9.108991 10.501221 2.559968 2.976335 0.000000 5.824223 6.356960 10.144467 2.101908 3.402207 1.104952 2.545602 4.519909 2.162289 2.745124 7.873199 8.999264 6.546759 10.145588 11.464640 3.597378 3.912278 1.781432 0.000000 5.078689 4.627926 8.669707 2.161191 2.951415 2.687045 1.119092 3.999493 4.198074 2.189548 6.598218 7.392747 5.233091 8.521626 9.687346 3.721818 2.734209 2.740677 2.647116 0.000000 3.943198 3.296798 7.841580 2.109292 2.505539 3.403873 1.106061 2.852027 4.620416 2.167020 5.488764 6.191700 4.009198 7.492464 8.581996 3.577765 2.418414 3.790304 3.619307 1.778700 0.000000 2.127000 2.438194 6.795560 2.686040 2.191824 4.124734 2.940660 1.103556 4.702124 3.791852 4.052028 4.958362 2.582563 6.384433 7.525803 3.090780 2.585933 4.668604 4.731138 3.821050 2.298025 0.000000 2.070036 3.758853 7.192685 2.801780 2.191825 3.834959 3.804400 1.099918 3.792969 4.588064 4.447417 5.698995 3.291362 6.995593 8.275369 2.463631 3.096148 4.466742 4.633275 4.686092 3.625975 1.809772 0.000000 6.199170 7.491135 10.504774 3.472775 4.135854 2.188889 4.635369 5.147971 1.106096 5.030289 8.331142 9.703012 7.257746 10.717486 12.162350 3.635897 4.890713 2.507474 2.505323 4.835429 5.530955 5.791097 4.875396 0.000000 5.374446 6.716178 10.185982 2.776612 3.579473 2.181645 3.987814 4.136272 1.103911 4.159394 7.705340 9.028843 6.510388 10.210990 11.587036 3.374599 4.572444 3.106064 2.499879 4.587876 4.744926 4.639013 3.647515 1.796720 0.000000 4.584199 6.173914 8.957643 2.823756 2.912624 2.205754 4.277673 3.711899 1.105477 5.018507 6.725307 8.154365 5.747456 9.161460 10.616245 2.198899 3.804161 2.577605 3.099348 4.677979 4.889401 4.549229 3.371288 1.783902 1.786943 0.000000 6.309536 5.667414 10.295670 3.476504 4.603464 4.159253 2.186568 5.017992 5.379509 1.106054 7.956305 8.561343 6.461781 9.887453 10.872011 5.522958 4.708701 4.722548 3.650686 2.510720 2.500979 4.391260 5.464399 6.048499 5.257944 6.078908 0.000000 5.468364 5.405298 10.052791 2.779833 3.946162 3.615006 2.182362 4.036075 4.434129 1.103968 7.446821 8.234086 5.934926 9.647350 10.709203 4.789855 4.448343 4.505072 3.300904 3.106755 2.512671 3.475833 4.173748 5.249777 4.030021 5.069122 1.796395 0.000000 6.367947 6.344470 10.759193 2.834259 4.271841 2.954173 2.206971 4.938769 3.987210 1.105312 8.339413 9.214238 6.859477 10.512996 11.660273 4.925367 4.665099 3.682799 2.174279 2.573397 3.103965 4.648346 5.136809 4.501799 3.825480 4.871396 1.784279 1.786232 0.000000 2.828268 3.034264 2.395515 5.966677 4.527292 6.899069 6.419441 4.174527 7.329387 7.812563 1.109218 2.161037 2.144793 2.610914 4.124831 4.577395 4.043964 6.713692 7.857853 6.623863 5.781220 4.611641 4.867135 8.182132 7.793857 6.613603 8.280739 7.872402 8.554325 0.000000 2.480983 3.281892 3.242387 6.226371 4.850360 7.286805 6.790438 3.960591 7.494191 7.998221 1.102915 2.206295 2.151602 3.042136 4.329756 4.935773 4.722381 7.355129 8.241421 7.260997 6.100175 4.344167 4.363626 8.439482 7.732999 6.738044 8.532902 7.811395 8.785608 1.763802 0.000000 4.075679 3.326642 3.246951 7.423632 6.232880 8.705005 7.521184 5.267365 9.214051 8.594462 2.204509 1.106954 3.006666 2.167823 2.721916 6.670749 5.871704 8.802904 9.502622 7.949209 6.573037 5.131585 5.876523 10.225151 9.381224 8.643841 8.843211 8.404443 9.558871 3.074354 2.475369 0.000000 3.959464 2.451250 3.048304 6.713098 5.567103 7.952183 6.608944 4.968211 8.703785 7.790835 2.169040 1.111159 2.590720 2.145818 2.938463 6.099949 4.935085 7.903332 8.693528 6.830951 5.655303 4.783457 5.834619 9.665215 9.009334 8.237023 7.935680 7.812962 8.745537 2.671104 3.079471 1.762524 0.000000 7.109812 6.185949 2.588355 10.233655 8.929996 11.315407 10.260348 8.408533 11.934909 11.528805 4.728850 3.512871 5.957902 2.168387 1.101043 9.186067 8.254411 11.087483 12.156478 10.351259 9.370417 8.430963 9.145764 12.808468 12.351711 11.285844 11.670326 11.586527 12.441876 4.696474 5.133047 3.788754 3.793049 0.000000 6.544036 5.826568 3.040874 9.958297 8.673509 11.145993 10.054038 7.866591 11.644270 11.210638 4.262919 2.995096 5.490492 2.159035 1.107953 8.970369 8.179820 11.089505 11.992035 10.336842 9.117112 7.831748 8.467628 12.593146 11.914392 10.979932 11.403472 11.098677 12.164905 4.603082 4.395163 2.751361 3.560818 1.792129 0.000000 6.451028 5.138905 3.253295 9.423451 8.250293 10.646095 9.279068 7.595015 11.363487 10.413089 4.256072 2.750934 5.173654 2.183730 1.105002 8.702718 7.599779 10.544893 11.395328 9.449291 8.295581 7.403578 8.370782 12.311092 11.672215 10.830032 10.461061 10.411100 11.397488 4.574246 4.792244 2.759428 2.710753 1.809089 1.779243 0.000000 1.3608542 0.1722161 0.1622523 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= 181 181 181 182 182 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7444 LenP2D= 23701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.14D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.853708061467 -710.989717105588 -0.136009044121 -711.117605608714 -0.127888503126 -710.351395929105 0.766209679610 -711.172002677277 -0.820606748173 -711.244559566731 -0.072556889453 -711.248858471603 -0.004298904873 -711.249061337799 -0.000202866196 -711.249084651477 -0.000023313678 -711.249088801520 -0.000004150043 -711.248977038118 0.000111763402 -711.248977157654 -0.000000119536 -711.248977180890 -0.000000023236 -711.248977225117 -0.000000044228 -711.248977236219 -0.000000011102 -711.248977236409 -0.000000000189 -711.248977236461 -0.000000000052 -711.248977236487 -0.000000000027 -711.248977236 18 7.083947437245e+02 -3.662340397733e+03 1.241671839797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45886114e-01 -6.02279727e-01 -1.25885347e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007672431 0.015712448 -0.012854332 -0.007885968 -0.059453035 0.036082984 -0.001539154 0.074712659 0.015644227 0.002214149 -0.000073090 0.020396424 -0.006473507 0.000781306 -0.006252057 -0.004402901 -0.006295230 -0.008932335 0.003433751 0.000346315 -0.011143398 -0.001533037 0.006761412 -0.002676545 -0.002151081 0.001952761 -0.002184448 -0.001689691 -0.003149634 -0.001814512 0.006421703 0.008270974 0.000895289 -0.006006812 -0.005652772 0.000371146 0.010677326 0.048878081 -0.029997162 0.001222027 -0.066115115 -0.013763944 0.018407177 -0.002093538 0.006336005 -0.001857090 -0.004329578 -0.003598420 -0.002571697 -0.002265239 -0.000465111 0.002250132 -0.000344604 0.003759966 0.005503726 0.002365978 -0.000679235 0.000476823 0.001911797 0.003760867 -0.003075286 0.004194340 0.000504485 -0.002943397 -0.001795379 0.001417837 -0.006565596 -0.003918807 0.004670368 -0.004582445 0.005182505 0.003214093 -0.001635308 -0.003090647 -0.002752482 0.004745897 0.003539275 0.001322539 -0.001449715 -0.006848573 0.002868139 0.002766799 0.000681744 -0.003376591 -0.005078339 0.001682366 0.002859841 0.000483117 -0.006638635 -0.002362158 -0.003289724 -0.003615174 0.004225459 0.002164639 0.000432394 0.001228179 0.001416486 0.003226375 -0.002154539 -0.000432971 0.002637406 0.000473173 -0.000899442 -0.002092381 -0.005882085 -0.003793022 -0.005498705 0.000858334 0.074712659 0.014032389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.263097250894 -711.263124237265 -0.000026986371 -711.263124108040 0.000000129225 -711.263124433017 -0.000000324977 -711.263124545776 -0.000000112759 -711.263124552792 -0.000000007016 -711.263124552982 -0.000000000191 -711.263124553061 -0.000000000078 -711.263124553071 -0.000000000010 -711.263124553 9 7.077646446335e+02 -3.640659191753e+03 1.231214172537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.90694 0.81216 0.70377 0.05076 0.03115 0.12733 1.17420 0.81429 0.72779 0.71399 0.88984 0.91453 0.93215 0.16536 0.19682 0.23703 0.51648 0.26512 0.51289 0.25428 0.51304 0.29532 0.51790 0.27492 0.51282 0.29501 0.51655 0.25604 0.51104 0.25777 0.51491 0.24318 0.50934 0.28277 0.50909 0.26347 0.51246 0.27804 0.50930 0.28169 0.50915 0.26563 0.51239 0.28122 0.49794 0.22181 0.50780 0.23802 0.50873 0.25345 0.49893 0.22551 0.50527 0.23689 0.50167 0.25797 0.50591 0.25809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.256756 -0.256231 -0.219920 -0.110184 -0.368404 -0.327757 -0.336893 -0.313917 -0.671080 -0.669394 -0.514617 -0.496250 0.256630 0.240580 -0.766007 0.218408 0.232834 0.191637 0.207187 0.192180 0.227408 0.231183 0.241914 0.207888 0.227440 0.209503 0.209012 0.225221 0.206388 0.280244 0.254182 0.237823 0.275554 0.257842 0.240361 0.235992 0.00000 -1.76434261e-01 -4.72567314e-01 -4.05254342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4485 -1.2011 -1.0301 1.6446 -79.9165 -96.5781 -93.6914 -12.5448 -9.8553 -1.8107 10.1455 -6.5161 -3.6294 -12.5448 -9.8553 -1.8107 81.3346 -13.0353 -14.0636 -2.9502 -62.3449 -23.1388 11.2500 -8.5020 -4.9762 -14.4465 -7230.0414 -871.3138 -364.9101 -264.9053 -312.1494 60.5396 22.5253 -117.0788 25.9935 -1476.9804 -1375.6145 -211.9027 -66.8145 -60.8457 7.6690 0 -711.2631246 5.43E-9 1.817E-5 7.5429467,-4.8445691,-2.6983776,-9.3267693,-7.3271832,-1.3462095 C01 [X(C11H21N1O3)] -0.1764343 -0.4725673 -0.4052543 @ 0.000031321 -0.000002188 0.000011176 0.000010347 0.000040649 -0.000018280 0.000002847 -0.000054773 -0.000031582 0.000023338 0.000004904 0.000011449 -0.000049707 -0.000019912 -0.000025497 -0.000013488 0.000009045 0.000006753 -0.000011210 -0.000016458 0.000008356 0.000001578 0.000031884 0.000019293 -0.000015567 -0.000000835 0.000026167 0.000021621 -0.000006734 0.000008238 0.000007502 0.000000316 0.000040527 0.000014750 0.000007179 0.000021461 -0.000028758 -0.000057728 -0.000028948 -0.000015069 0.000072434 0.000031304 -0.000033504 -0.000012055 -0.000037070 0.000005446 0.000005044 0.000009506 0.000011410 -0.000001380 0.000000834 0.000001606 -0.000007945 -0.000005083 0.000000214 -0.000003618 0.000012761 0.000001788 -0.000006629 -0.000012383 0.000000155 0.000003669 -0.000002404 -0.000002420 -0.000005564 0.000001863 -0.000001044 0.000003937 0.000005237 -0.000001378 0.000004493 0.000004170 0.000004192 0.000002912 0.000001910 0.000014573 0.000000595 0.000004111 -0.000004025 -0.000004504 -0.000009358 -0.000005616 0.000002710 -0.000010947 -0.000003228 0.000016120 -0.000005135 -0.000006166 0.000009626 -0.000021625 0.000013966 0.000012944 0.000003331 -0.000015723 -0.000010599 -0.000010576 0.000007097 -0.000005923 -0.000013684 0.000016015 -0.000007811 0.000004959 0.000009992 0.000004167 -0.000000282 0.000007148 -0.000007971 -0.000000550 194.12259999999992 AuxInfo=1/0/N:9,10,15,6,7,12,11,5,8,14,13,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;;s11;s1s2s11;s3s12;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000258551 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:9,10,15,6,7,12,11,5,8,14,13,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;;s11;s1s2s11;s3s12;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30134.inp" -scrdir="/scratch/" chk=000258551-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 000258551 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000332 0.000064 0.083490 0.028796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.638989e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.4172497187 192 444 192 59 59 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:9,10,15,6,7,12,11,5,8,14,13,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;;s11;s1s2s11;s3s12;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334053 0.000000 5.130027 4.800019 0.000000 3.788591 4.343327 8.281671 0.000000 2.496725 3.359940 6.872105 1.481609 0.000000 4.910483 5.676454 9.210947 1.485973 2.488029 0.000000 4.478474 4.239165 8.574292 1.490177 2.471898 2.491379 0.000000 1.496397 2.767047 6.503011 2.464144 1.540302 3.709914 3.222198 0.000000 5.185116 6.487072 9.691461 2.521599 3.161041 1.540658 3.820338 4.070737 0.000000 5.648984 5.403084 9.962017 2.527032 3.793914 3.189829 1.540397 4.260174 4.315196 0.000000 2.396502 2.473007 2.843624 5.858417 4.488713 6.961934 6.239866 3.788169 7.387990 7.515525 0.000000 3.727864 2.902581 2.443734 6.970424 5.704493 8.169510 7.087959 4.972008 8.740316 8.294602 1.537325 0.000000 1.394648 1.255704 4.215921 4.485236 3.230682 5.710082 4.783352 2.457950 6.258576 6.012298 1.517352 2.535826 0.000000 4.950394 4.268355 1.260388 8.185261 6.846638 9.271544 8.340603 6.280873 9.821820 9.630349 2.562893 1.530743 3.852642 0.000000 6.282243 5.336144 2.434897 9.484419 8.207709 10.638098 9.506931 7.562148 11.241944 10.719526 3.939068 2.594456 5.114974 1.523101 0.000000 2.771819 4.126027 6.931749 2.126393 1.104046 2.519831 3.378887 2.167048 2.764825 4.636140 4.715768 6.085174 3.712426 7.084721 8.527074 0.000000 2.681874 2.871871 6.261808 2.165851 1.114530 3.089805 2.596298 2.179714 4.027743 4.103431 4.132894 5.208711 2.937920 6.258415 7.598436 1.785198 0.000000 5.142223 5.793197 8.930615 2.163032 2.710722 1.119384 2.949898 4.170211 2.189771 3.900392 6.946003 8.144114 5.814054 9.108992 10.501221 2.559968 2.976334 0.000000 5.824223 6.356960 10.144467 2.101908 3.402207 1.104952 2.545602 4.519908 2.162290 2.745124 7.873200 8.999263 6.546759 10.145588 11.464640 3.597378 3.912278 1.781432 0.000000 5.078689 4.627925 8.669708 2.161191 2.951415 2.687045 1.119092 3.999493 4.198075 2.189548 6.598218 7.392747 5.233091 8.521627 9.687346 3.721818 2.734210 2.740677 2.647115 0.000000 3.943199 3.296798 7.841580 2.109292 2.505539 3.403873 1.106061 2.852027 4.620416 2.167020 5.488764 6.191700 4.009198 7.492465 8.581996 3.577765 2.418415 3.790303 3.619307 1.778700 0.000000 2.127000 2.438194 6.795560 2.686040 2.191824 4.124734 2.940661 1.103556 4.702124 3.791853 4.052028 4.958361 2.582562 6.384433 7.525802 3.090781 2.585934 4.668605 4.731138 3.821051 2.298026 0.000000 2.070036 3.758853 7.192685 2.801779 2.191825 3.834958 3.804400 1.099918 3.792968 4.588064 4.447418 5.698995 3.291362 6.995593 8.275369 2.463630 3.096148 4.466741 4.633275 4.686092 3.625975 1.809772 0.000000 6.199170 7.491135 10.504775 3.472775 4.135854 2.188890 4.635369 5.147970 1.106096 5.030288 8.331143 9.703012 7.257746 10.717486 12.162350 3.635896 4.890713 2.507474 2.505323 4.835429 5.530955 5.791097 4.875395 0.000000 5.374446 6.716177 10.185982 2.776612 3.579473 2.181644 3.987814 4.136271 1.103911 4.159394 7.705340 9.028842 6.510388 10.210990 11.587036 3.374598 4.572444 3.106063 2.499879 4.587875 4.744926 4.639013 3.647514 1.796719 0.000000 4.584199 6.173914 8.957643 2.823757 2.912625 2.205754 4.277673 3.711899 1.105477 5.018507 6.725308 8.154365 5.747456 9.161461 10.616245 2.198899 3.804161 2.577605 3.099349 4.677979 4.889402 4.549229 3.371288 1.783902 1.786943 0.000000 6.309536 5.667414 10.295670 3.476504 4.603464 4.159252 2.186567 5.017992 5.379509 1.106054 7.956305 8.561343 6.461781 9.887453 10.872011 5.522958 4.708700 4.722547 3.650685 2.510719 2.500979 4.391261 5.464398 6.048499 5.257944 6.078908 0.000000 5.468364 5.405298 10.052791 2.779833 3.946162 3.615006 2.182362 4.036074 4.434129 1.103968 7.446822 8.234086 5.934926 9.647350 10.709203 4.789855 4.448343 4.505071 3.300904 3.106755 2.512671 3.475833 4.173748 5.249777 4.030021 5.069122 1.796396 0.000000 6.367947 6.344470 10.759193 2.834259 4.271841 2.954173 2.206971 4.938769 3.987210 1.105312 8.339414 9.214238 6.859477 10.512997 11.660273 4.925367 4.665099 3.682798 2.174279 2.573397 3.103965 4.648347 5.136809 4.501799 3.825480 4.871396 1.784279 1.786233 0.000000 2.828269 3.034263 2.395515 5.966677 4.527292 6.899069 6.419441 4.174528 7.329387 7.812563 1.109217 2.161036 2.144793 2.610914 4.124830 4.577395 4.043964 6.713693 7.857853 6.623863 5.781220 4.611641 4.867135 8.182132 7.793858 6.613604 8.280738 7.872402 8.554326 0.000000 2.480983 3.281892 3.242387 6.226371 4.850359 7.286804 6.790438 3.960591 7.494191 7.998221 1.102916 2.206295 2.151602 3.042137 4.329756 4.935773 4.722381 7.355129 8.241421 7.260997 6.100175 4.344166 4.363626 8.439482 7.732998 6.738043 8.532902 7.811394 8.785608 1.763802 0.000000 4.075679 3.326643 3.246951 7.423632 6.232879 8.705005 7.521184 5.267365 9.214050 8.594463 2.204509 1.106955 3.006666 2.167823 2.721916 6.670749 5.871705 8.802904 9.502622 7.949209 6.573037 5.131585 5.876523 10.225151 9.381224 8.643841 8.843211 8.404443 9.558871 3.074353 2.475369 0.000000 3.959464 2.451251 3.048304 6.713097 5.567103 7.952183 6.608944 4.968211 8.703785 7.790835 2.169040 1.111159 2.590721 2.145819 2.938463 6.099950 4.935086 7.903332 8.693528 6.830951 5.655303 4.783457 5.834619 9.665215 9.009335 8.237024 7.935680 7.812962 8.745537 2.671104 3.079472 1.762524 0.000000 7.109812 6.185950 2.588356 10.233655 8.929996 11.315407 10.260348 8.408534 11.934909 11.528805 4.728850 3.512871 5.957903 2.168386 1.101043 9.186068 8.254412 11.087484 12.156478 10.351259 9.370417 8.430963 9.145764 12.808468 12.351711 11.285845 11.670326 11.586527 12.441876 4.696474 5.133048 3.788755 3.793049 0.000000 6.544037 5.826568 3.040875 9.958297 8.673509 11.145993 10.054039 7.866592 11.644271 11.210638 4.262919 2.995097 5.490492 2.159035 1.107953 8.970370 8.179821 11.089506 11.992035 10.336842 9.117113 7.831748 8.467629 12.593147 11.914392 10.979933 11.403472 11.098677 12.164906 4.603082 4.395164 2.751362 3.560818 1.792129 0.000000 6.451028 5.138905 3.253296 9.423451 8.250292 10.646095 9.279068 7.595015 11.363487 10.413089 4.256072 2.750935 5.173654 2.183731 1.105003 8.702719 7.599780 10.544894 11.395328 9.449291 8.295581 7.403577 8.370782 12.311092 11.672215 10.830032 10.461060 10.411099 11.397488 4.574246 4.792245 2.759429 2.710753 1.809089 1.779243 0.000000 C11H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:9,10,15,6,7,12,11,5,8,14,13,4,3,2,1/E:(1,2)(4,5)/CRV:10.3,11.3,13.1,14.1/rA:36OO1O1NCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s6;s7;;s11;s1s2s11;s3s12;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3608543 0.1722161 0.1622523 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= 8778 NPrTT= 43743 LenC2= 7444 LenP2D= 23701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.14D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -710.865545687458 -710.992199801847 -0.126654114389 -711.077723223002 -0.085523421155 -710.511831470720 0.565891752281 -711.217083379322 -0.705251908601 -711.258076831353 -0.040993452031 -711.262547714424 -0.004470883071 -711.262959316769 -0.000411602345 -711.262978928426 -0.000019611657 -711.262981293538 -0.000002365112 -711.263117540268 -0.000136246730 -711.263117684979 -0.000000144711 -711.263117662241 0.000000022738 -711.263117700945 -0.000000038704 -711.263117705685 -0.000000004739 -711.263117705901 -0.000000000216 -711.263117705906 -0.000000000005 -711.263117705931 -0.000000000026 -711.263117706 18 7.077646137753e+02 -3.640659076358e+03 1.231214095158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257621. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.85D-15 1.00D-09 XBig12= 1.55D+02 4.52D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.85D-15 1.00D-09 XBig12= 1.23D+02 3.86D+00. 108 vectors produced by pass 2 Test12= 7.85D-15 1.00D-09 XBig12= 1.80D-01 3.35D-02. 108 vectors produced by pass 3 Test12= 7.85D-15 1.00D-09 XBig12= 4.95D-05 5.74D-04. 49 vectors produced by pass 4 Test12= 7.85D-15 1.00D-09 XBig12= 3.95D-09 6.40D-06. 3 vectors produced by pass 5 Test12= 7.85D-15 1.00D-09 XBig12= 1.56D-13 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 484 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.443 3.749 132.238 -2.044 2.096 108.260 222.299 1.888 240.650 -4.502 4.871 186.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1704S 2018-02-22T01:47:35.000+01:00 -18.80484 -18.76168 -18.76150 -13.98741 -10.02946 -9.99774 -9.94817 -9.92203 -9.91851 -9.91625 -9.91476 -9.91464 -9.90555 -9.88239 -9.88025 -1.00624 -0.95703 -0.92920 -0.83518 -0.73472 -0.69930 -0.68502 -0.68119 -0.64553 -0.61217 -0.57179 -0.55802 -0.50721 -0.49797 -0.47867 -0.45705 -0.44191 -0.43098 -0.42262 -0.41554 -0.40633 -0.39934 -0.39493 -0.39003 -0.38308 -0.37685 -0.36521 -0.35431 -0.34003 -0.33852 -0.33452 -0.33175 -0.31845 -0.31680 -0.31212 -0.30844 -0.30248 -0.30097 -0.28817 -0.28674 -0.25614 -0.23094 -0.20727 -0.16108 -0.06790 -0.04498 0.04761 0.07894 0.08388 0.08646 0.08998 0.10306 0.10503 0.11114 0.11934 0.12241 0.12746 0.12954 0.14213 0.14578 0.15024 0.15215 0.15641 0.16376 0.16801 0.17050 0.17381 0.17945 0.18535 0.18746 0.18832 0.19375 0.20021 0.20362 0.21167 0.21761 0.22104 0.22619 0.23007 0.24655 0.25019 0.26152 0.26819 0.27286 0.27622 0.28999 0.30111 0.30353 0.31054 0.31274 0.32632 0.33803 0.34619 0.34893 0.36714 0.37448 0.38469 0.39441 0.40511 0.41206 0.41624 0.42055 0.43681 0.43924 0.45121 0.45807 0.47238 0.47739 0.49266 0.49945 0.51618 0.54106 0.55389 0.58208 0.63034 0.65888 0.70766 0.71607 0.73719 0.75926 0.77020 0.80722 0.81956 0.83119 0.83564 0.85065 0.86306 0.88102 0.89907 0.90654 0.91786 0.92615 0.95563 0.96176 0.97079 0.97711 1.00112 1.03081 1.05278 1.05432 1.07219 1.07638 1.08698 1.09721 1.09999 1.11490 1.12977 1.13670 1.16068 1.18532 1.20600 1.23062 1.24984 1.26193 1.30400 1.36379 1.38862 1.40132 1.50895 1.62077 1.68699 1.74159 22.36759 22.43166 22.48841 22.52570 22.55670 22.59180 22.60825 22.62249 22.64248 22.64870 22.66020 31.53866 41.51031 41.51909 41.54501 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.256758 -0.256233 -0.219928 -0.110324 -0.368405 -0.327768 -0.336853 -0.313895 -0.670893 -0.669187 -0.514541 -0.496379 0.256605 0.240626 -0.766056 0.218412 0.232805 0.191647 0.207192 0.192148 0.227404 0.231194 0.241927 0.207857 0.227392 0.209471 0.208972 0.225171 0.206333 0.280225 0.254160 0.237860 0.275593 0.257848 0.240367 0.236013 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 O O N C C C C C C C C C C C -0.256758 -0.256233 -0.219928 -0.110324 0.082811 0.071071 0.082699 0.159225 -0.026173 -0.028712 0.019844 0.017074 0.256605 0.240626 -0.031827 0.00000 -1.80973770e-01 4.33033210e-01 4.45226774e-01 1.76442577e+02 3.74939874e+00 1.32237955e+02 -2.04361557e+00 2.09575620e+00 1.08259950e+02 -6.3043 -4.4206 -0.0009 -0.0003 0.0005 8.1353 18.7539 21.4482 25.9970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5222 21.2417 25.9269 47.3205 60.9634 65.6666 73.5958 85.8205 96.1716 105.3888 137.1512 169.1597 198.8623 224.6805 246.3081 270.9190 276.7045 300.7791 326.7552 372.3036 398.0185 437.6829 457.7235 470.6436 522.5423 548.1485 592.3331 656.0609 744.9477 761.3531 777.0140 792.9498 796.3249 813.3212 870.7188 912.0120 925.8218 930.8435 971.2997 989.2890 1053.0484 1054.1919 1068.5924 1075.7103 1078.1290 1083.5949 1084.7457 1125.9631 1133.8004 1165.3851 1181.4012 1183.6017 1207.3238 1239.5196 1250.2334 1281.3188 1291.7496 1299.3091 1308.8133 1329.8792 1357.6372 1364.0860 1369.0059 1370.7424 1383.8917 1385.9103 1388.5956 1436.3735 1443.2018 1446.5692 1448.6778 1456.5048 1461.5598 1463.3491 1472.0704 1480.1978 1484.5135 1487.7084 1491.8291 1628.5961 1636.8397 2859.2146 2869.6421 2913.6435 2969.6287 2981.2817 2981.8392 2983.1647 2991.6396 3028.2336 3029.9401 3034.2504 3039.7155 3053.4886 3066.9368 3074.2479 3075.6340 3076.1001 3090.6199 3091.0915 3122.0415 3129.2665 3.9575 3.8648 4.5040 3.9646 4.4669 2.7500 2.3295 2.1866 2.5047 1.1740 2.4508 1.5534 1.4810 2.6208 2.3060 2.0798 2.7360 2.5073 3.8287 2.9482 2.9172 2.6999 2.3891 2.3756 3.6736 3.4821 4.0383 3.7026 2.6076 1.5109 1.8978 1.1543 1.2518 1.7892 3.3723 2.2459 2.0108 2.1961 2.3137 2.2314 2.9877 2.0037 1.8378 2.5117 2.2115 3.1931 2.1118 1.7281 2.5608 1.4953 1.8265 1.8991 2.2440 1.2623 1.4196 1.1411 1.1828 1.2034 1.5031 1.3528 1.7665 1.3656 1.2548 1.3376 1.3353 1.2470 1.2666 1.0870 1.0678 1.1034 1.0771 1.0589 1.0523 1.0549 1.0526 1.0465 1.0733 1.0720 1.0810 8.8536 7.5471 1.0720 1.0714 1.0698 1.0625 1.0392 1.0357 1.0357 1.0658 1.0880 1.0940 1.0880 1.0617 1.0884 1.0949 1.0984 1.0944 1.0979 1.1003 1.1003 1.1005 1.1077 0.0008 0.0010 0.0018 0.0052 0.0098 0.0070 0.0074 0.0095 0.0136 0.0077 0.0272 0.0262 0.0345 0.0779 0.0824 0.0899 0.1234 0.1336 0.2408 0.2408 0.2723 0.3047 0.2949 0.3100 0.5910 0.6164 0.8348 0.9390 0.8526 0.5160 0.6751 0.4276 0.4677 0.6973 1.5064 1.1006 1.0155 1.1212 1.2861 1.2867 1.9520 1.3120 1.2365 1.7124 1.5145 2.2090 1.4640 1.2908 1.9396 1.1965 1.5019 1.5675 1.9272 1.1427 1.3073 1.1038 1.1628 1.1970 1.5170 1.4096 1.9183 1.4971 1.3856 1.4808 1.5068 1.4112 1.4389 1.3214 1.3104 1.3603 1.3318 1.3235 1.3245 1.3309 1.3439 1.3509 1.3935 1.3980 1.4175 13.8356 11.9135 5.1633 5.1981 5.3508 5.5203 5.4418 5.4254 5.4303 5.6201 5.8783 5.9176 5.9019 5.7796 5.9791 6.0677 6.1166 6.0994 6.1211 6.1924 6.1941 6.3199 6.3910 0.8127 0.3779 4.1753 2.0237 2.9953 0.3059 0.2306 0.5716 1.4358 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