Gaussian 09 GINC-KIMIK2033 CBGUSER 000244594 EM64L-G09RevD.01 24-Jan-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 206.1332999999999 0 1 AuxInfo=1/0/N:9,10,11,12,14,15,5,6,7,8,13,16,4,1,2,3/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,14.1,16.1/rA:37O1OO1NCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s8;s8;s1s4;s13;s14;s2s3s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4398.inp" -scrdir="/scratch/" chk=000244594.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 000244594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 13 16 37 16 5 6 13 7 17 18 8 19 20 9 10 21 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 35 16 36 1.2243 1.3764 0.9959 1.2099 1.4815 1.4877 1.3894 1.5527 1.1222 1.1123 1.5499 1.1174 1.1193 1.5292 1.5316 1.1226 1.5299 1.5323 1.1224 1.0961 1.0951 1.097 1.102 1.0948 1.0958 1.0944 1.1004 1.0949 1.1006 1.0946 1.0959 1.5023 1.3335 1.0972 1.4776 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 10 6 6 6 11 11 12 7 7 7 23 23 24 7 7 7 26 26 27 8 8 8 29 29 30 8 8 8 32 32 33 1 1 4 13 13 15 14 14 16 2 2 3 2 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 16 16 16 37 6 13 13 7 17 18 17 18 18 8 19 20 19 20 20 9 10 21 10 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 32 33 34 33 34 34 4 14 14 15 35 35 16 36 36 3 15 15 112.5007 118.2604 123.5723 118.167 114.9765 107.904 109.7262 109.2649 108.7086 105.8728 114.2918 108.6249 107.9855 110.2093 108.6022 106.8466 112.2239 111.5797 106.0041 111.1447 107.9281 107.6514 111.6919 111.8072 105.9719 111.3953 107.8872 107.78 111.2385 111.6197 111.7705 107.3022 107.0539 107.6086 111.3872 111.7775 111.3244 107.4584 107.2344 107.4228 111.4767 111.0876 111.957 107.6803 107.5086 106.8923 111.4786 111.6695 111.1385 107.5687 107.2926 107.4709 121.3098 121.0804 117.5869 122.17 115.0052 122.7223 120.7369 123.6886 115.5664 119.8612 109.7015 130.4324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 37 37 6 6 6 13 13 13 5 5 5 13 13 13 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 6 6 6 12 12 12 22 22 22 6 6 6 11 11 11 22 22 22 1 1 4 4 13 13 35 35 14 14 36 36 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 3 15 7 17 18 7 17 18 8 19 20 8 19 20 1 14 1 14 9 10 21 9 10 21 9 10 21 11 12 22 11 12 22 11 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 35 15 35 16 36 16 36 2 3 2 3 -1.4611 179.2656 77.4197 -44.7878 -159.697 -102.7956 134.9969 20.0877 81.0348 -42.4742 -158.002 -98.7618 137.7293 22.2014 178.6823 -3.0404 -1.5327 176.7445 47.0639 -78.432 164.6527 168.5345 43.0386 -73.8767 -76.3624 158.1417 41.2264 48.0413 -77.5517 165.2787 170.6928 45.0998 -72.0699 -72.5798 161.8272 44.6575 176.8511 57.0322 -63.5436 -57.4154 -177.2343 62.1899 60.4137 -59.4052 -179.981 58.4236 -61.8036 178.058 -67.6675 172.1054 51.967 174.3358 54.1086 -66.0298 165.4846 45.3847 -74.038 -68.6954 171.2047 51.782 49.4087 -70.6912 169.886 56.5884 -63.7685 176.2327 -69.1678 170.4753 50.4765 172.6636 52.3068 -67.692 -72.0225 104.3891 109.6961 -73.8923 177.4797 -1.4374 1.3455 -177.5715 -175.8535 4.9745 3.1476 -176.0244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47985 LenC2= 8764 LenP2D= 28667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.10D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00250 0.00306 0.00337 0.00355 0.00413 0.00432 0.00666 0.00780 0.01057 0.01141 0.01891 0.02006 0.02043 0.02182 0.02983 0.03068 0.03258 0.03606 0.04749 0.04811 0.04935 0.04946 0.05171 0.05317 0.05371 0.05395 0.05416 0.05443 0.05489 0.05602 0.05623 0.05633 0.05668 0.05903 0.06305 0.09747 0.10042 0.13095 0.13266 0.14737 0.15541 0.15775 0.15934 0.15967 0.16000 0.16001 0.16006 0.16009 0.16018 0.16021 0.16032 0.16047 0.16082 0.16187 0.17628 0.17763 0.18834 0.19630 0.20797 0.21868 0.22745 0.23570 0.24132 0.24785 0.25446 0.25729 0.27745 0.29121 0.29255 0.29455 0.29546 0.29740 0.30571 0.31007 0.31340 0.31383 0.31738 0.32052 0.32533 0.32724 0.33296 0.33544 0.33606 0.33729 0.33813 0.34073 0.34114 0.34141 0.34190 0.34200 0.34259 0.34284 0.34316 0.34354 0.34706 0.35073 0.36945 0.39231 0.48273 0.48696 0.50129 0.59047 0.82627 0.97841 RFO step: Lambda=-2.98912215D-08. 1 2 0.00099030 0.00000048 0.00000034 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.41506 2.65209 1.88136 2.37607 2.81049 2.81588 2.64393 2.95450 2.08581 2.08767 2.94816 2.08571 2.08646 2.92053 2.92370 2.10181 2.92142 2.92519 2.10165 2.08937 2.08861 2.08916 2.08909 2.09105 2.08881 2.09014 2.08413 2.08980 2.09053 2.09236 2.08944 2.83072 2.57293 2.06828 2.79533 2.06749 1.90350 2.05787 2.18353 2.03845 2.03182 1.86456 1.91848 1.88397 1.90146 1.85505 2.01226 1.88645 1.86777 1.90049 1.89618 1.89801 1.98384 1.96790 1.81709 1.92842 1.87903 1.87906 1.96865 1.97794 1.81559 1.93216 1.88375 1.87737 1.92052 1.95775 1.94374 1.87712 1.87402 1.88749 1.93851 1.95254 1.92326 1.89174 1.87582 1.87928 1.92575 1.94626 1.93419 1.90156 1.87985 1.87418 1.93958 1.95429 1.92422 1.89319 1.87058 1.87896 2.12414 2.09855 2.05976 2.10379 2.11572 2.06329 2.10298 2.10814 2.07207 2.12837 1.93636 2.21845 -0.00128 -3.14034 1.59617 -0.50940 -2.51505 -1.45451 2.72310 0.71745 1.60896 -0.52164 -2.56316 -1.61593 2.53665 0.49514 2.96306 -0.21981 -0.08854 3.01177 1.16010 -1.05199 -3.08359 -3.02789 1.04321 -0.98840 -1.02053 3.05056 1.01896 1.05013 -1.16278 3.08679 -3.11002 0.96027 -1.07335 -1.04544 3.02485 0.99122 3.09358 1.00469 -1.11359 -0.95699 -3.04588 1.11902 1.09055 -0.99834 -3.11662 1.17324 -0.94316 -3.03324 -1.06807 3.09872 1.00864 -3.11560 1.05119 -1.03889 3.02475 0.90899 -1.17785 -1.02139 -3.13715 1.05919 1.02898 -1.08678 3.10956 1.20253 -0.91770 -3.00916 -1.02945 3.13350 1.04204 -3.08373 1.07922 -1.01224 -0.07511 3.03619 3.10714 -0.06474 3.12147 -0.02198 0.00928 -3.13417 -3.13543 0.00887 0.00799 -3.13090 -0.00002 0.00003 0.00000 0.00004 -0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00002 -0.00001 0.00006 -0.00077 -0.00101 0.00030 0.00006 0.00001 -0.00008 -0.00005 0.00003 -0.00006 -0.00003 0.00003 -0.00007 -0.00003 0.00051 0.00041 0.00046 0.00048 0.00038 0.00043 0.00046 0.00036 0.00041 -0.00029 -0.00034 -0.00025 -0.00030 -0.00035 -0.00026 -0.00021 -0.00026 -0.00017 -0.00042 -0.00038 -0.00038 -0.00042 -0.00038 -0.00038 -0.00049 -0.00045 -0.00045 -0.00017 -0.00010 -0.00017 -0.00015 -0.00008 -0.00016 -0.00018 -0.00011 -0.00019 0.00000 0.00004 0.00000 -0.00008 -0.00003 -0.00008 -0.00002 0.00003 -0.00002 -0.00117 -0.00139 -0.00094 -0.00116 -0.00015 -0.00008 0.00006 0.00012 0.00013 0.00015 0.00006 0.00008 2.41502 2.65212 1.88137 2.37609 2.81044 2.81582 2.64393 2.95438 2.08585 2.08766 2.94820 2.08572 2.08645 2.92055 2.92370 2.10182 2.92141 2.92520 2.10165 2.08938 2.08863 2.08914 2.08910 2.09105 2.08882 2.09015 2.08413 2.08980 2.09053 2.09235 2.08945 2.83072 2.57287 2.06832 2.79533 2.06748 1.90346 2.05790 2.18347 2.03839 2.03169 1.86463 1.91853 1.88398 1.90147 1.85504 2.01225 1.88642 1.86778 1.90050 1.89624 1.89796 1.98380 1.96783 1.81706 1.92855 1.87902 1.87908 1.96869 1.97787 1.81561 1.93225 1.88367 1.87734 1.92054 1.95769 1.94371 1.87717 1.87406 1.88746 1.93857 1.95249 1.92325 1.89170 1.87583 1.87932 1.92574 1.94623 1.93419 1.90152 1.87985 1.87425 1.93961 1.95423 1.92426 1.89317 1.87055 1.87901 2.12415 2.09851 2.05977 2.10391 2.11560 2.06328 2.10296 2.10819 2.07203 2.12834 1.93638 2.21847 -0.00136 -3.14039 1.59579 -0.50978 -2.51548 -1.45382 2.72380 0.71810 1.60993 -0.52066 -2.56211 -1.61595 2.53665 0.49520 2.96229 -0.22082 -0.08824 3.01183 1.16011 -1.05207 -3.08364 -3.02786 1.04315 -0.98843 -1.02051 3.05050 1.01892 1.05064 -1.16236 3.08725 -3.10954 0.96065 -1.07293 -1.04498 3.02520 0.99163 3.09330 1.00435 -1.11384 -0.95729 -3.04623 1.11876 1.09034 -0.99860 -3.11679 1.17281 -0.94354 -3.03362 -1.06849 3.09834 1.00826 -3.11609 1.05074 -1.03934 3.02458 0.90889 -1.17803 -1.02155 -3.13723 1.05903 1.02880 -1.08689 3.10937 1.20253 -0.91766 -3.00916 -1.02953 3.13347 1.04196 -3.08375 1.07924 -1.01226 -0.07628 3.03481 3.10620 -0.06590 3.12132 -0.02207 0.00934 -3.13405 -3.13530 0.00901 0.00805 -3.13082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.003932 0.000990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.285792e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 13 16 37 16 5 6 13 7 17 18 8 19 20 9 10 21 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 35 16 36 1.278 1.4034 0.9956 1.2574 1.4872 1.4901 1.3991 1.5635 1.1038 1.1047 1.5601 1.1037 1.1041 1.5455 1.5472 1.1122 1.5459 1.5479 1.1121 1.1056 1.1052 1.1055 1.1055 1.1065 1.1054 1.1061 1.1029 1.1059 1.1063 1.1072 1.1057 1.4979 1.3615 1.0945 1.4792 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 6 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 10 6 6 6 11 11 12 7 7 7 23 23 24 7 7 7 26 26 27 8 8 8 29 29 30 8 8 8 32 32 33 1 1 4 13 13 15 14 14 16 2 2 3 2 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 16 16 16 37 6 13 13 7 17 18 17 18 18 8 19 20 19 20 20 9 10 21 10 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 32 33 34 33 34 34 4 14 14 15 35 35 16 36 36 3 15 15 109.0624 117.9071 125.1068 116.7943 116.4145 106.8314 109.9208 107.9434 108.9458 106.2866 115.2937 108.0854 107.0154 108.8902 108.6431 108.748 113.6658 112.7523 104.1116 110.4901 107.6607 107.6621 112.7953 113.3276 104.0255 110.7048 107.9309 107.5652 110.0374 112.1706 111.368 107.5508 107.3736 108.1451 111.0683 111.8722 110.1946 108.3889 107.4767 107.6751 110.3372 111.5126 110.8208 108.9511 107.7074 107.3826 111.1299 111.9725 110.2496 108.4717 107.1765 107.6566 121.7042 120.2378 118.0155 120.5385 121.2216 118.218 120.4919 120.7873 118.7207 121.9465 110.9453 127.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 37 37 6 6 6 13 13 13 5 5 5 13 13 13 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 6 6 6 12 12 12 22 22 22 6 6 6 11 11 11 22 22 22 1 1 4 4 13 13 35 35 14 14 36 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 16 16 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 3 15 7 17 18 7 17 18 8 19 20 8 19 20 1 14 1 14 9 10 21 9 10 21 9 10 21 11 12 22 11 12 22 11 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 35 15 35 16 36 16 36 2 3 2 -0.0735 -179.928 91.4539 -29.1866 -144.1017 -83.3375 156.0219 41.1069 92.1864 -29.888 -146.8583 -92.5861 145.3395 28.3692 169.771 -12.5944 -5.0727 172.5619 66.4691 -60.2743 -176.6768 -173.4852 59.7714 -56.6311 -58.4722 174.7843 58.3819 60.1678 -66.6221 176.8599 -178.1908 55.0193 -61.4987 -59.8992 173.3109 56.793 177.2492 57.5646 -63.8041 -54.8315 -174.5161 64.1152 62.4841 -57.2005 -178.5692 67.2216 -54.039 -173.7916 -61.196 177.5434 57.7908 -178.5108 60.2286 -59.5239 173.3054 52.0815 -67.486 -58.5216 -179.7455 60.687 58.9561 -62.2678 178.1647 68.9 -52.5803 -172.4124 -58.9833 179.5364 59.7043 -176.6849 61.8347 -57.9974 -4.3032 173.9611 178.0261 -3.7096 178.8473 -1.2594 0.5318 -179.5749 -179.6468 0.508 0.4577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:9,10,11,12,14,15,5,6,7,8,13,16,4,1,2,3/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,14.1,16.1/rA:37O1OO1NCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s8;s8;s1s4;s13;s14;s2s3s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.302373 0.000000 5.178607 2.239780 0.000000 2.279774 5.722353 5.262356 0.000000 3.645991 5.777526 5.098621 1.481547 0.000000 2.740984 7.049209 6.716341 1.487746 2.548651 0.000000 4.569899 5.902638 5.656803 2.559041 1.552736 3.312031 0.000000 3.593817 8.171611 7.498388 2.552051 3.333945 1.549946 4.376805 0.000000 4.336348 4.961522 5.280808 2.969333 2.558447 3.803901 1.529212 5.173451 0.000000 5.305445 7.325273 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3.427003 2.822891 3.337260 2.212161 4.423422 3.517480 1.106535 5.767953 4.416522 4.631679 5.418777 6.667362 7.669024 2.592709 3.813573 2.413106 3.947764 2.524351 4.725928 3.764657 4.388258 3.862797 1.793977 0.000000 5.793354 8.602487 7.441617 4.184516 3.542166 4.472888 2.190023 5.821804 2.769574 1.105350 6.989060 6.001155 5.035433 5.535562 6.612300 7.454575 3.784200 4.353914 3.751581 4.824948 2.493942 6.187617 2.509772 3.770491 3.176855 1.782663 1.785759 0.000000 4.251154 8.155787 7.871542 4.163258 5.142789 3.540089 6.564504 2.191314 7.370184 6.826867 1.106056 2.782547 4.414019 5.432464 6.162656 7.358285 4.920522 5.396679 4.353422 3.792535 7.195181 2.495752 8.387269 7.574396 7.056118 6.493093 6.585411 7.928688 0.000000 2.704132 7.070760 7.104500 3.379053 4.714142 2.799049 5.944135 2.203802 6.475044 6.131527 1.102873 3.515539 3.255504 4.453609 5.033031 6.386649 4.829996 5.089281 3.808200 2.582580 6.787003 2.533534 7.463222 6.764329 5.934730 5.569029 6.133594 7.188871 1.797778 0.000000 3.023604 6.506690 6.091144 2.886697 3.866196 2.909937 5.334645 2.197333 5.939492 5.907100 1.105874 2.807362 2.905516 3.711258 4.474318 5.620694 3.936239 3.923857 3.897639 3.279114 5.984927 3.095050 7.010977 5.998568 5.640263 5.637415 5.894789 6.991802 1.786163 1.779893 0.000000 4.674636 8.018169 6.876012 2.988985 2.985863 2.937589 4.431419 2.203304 5.581747 4.956570 2.799062 1.106261 3.964921 4.661572 5.858431 6.824704 2.338809 3.139957 3.255850 3.938055 4.683796 3.095599 6.530484 5.711020 5.734234 5.131056 4.569204 6.005430 3.127590 3.819239 2.606853 0.000000 5.340269 9.310529 8.208351 3.502636 3.449044 2.824065 4.492608 2.214647 5.882026 4.456622 3.522678 1.107230 4.760875 5.747061 7.012816 8.110107 2.518119 4.054711 2.570128 3.807731 4.733774 2.535928 6.653595 6.303067 6.051063 4.633221 3.739072 5.446306 3.805704 4.385842 3.830497 1.796093 0.000000 5.521791 9.389334 8.486968 4.222577 4.518399 3.545256 5.848595 2.191671 7.072965 6.011852 2.791122 1.105682 5.154702 6.108083 7.213583 8.301641 3.777568 4.862580 3.775389 4.347404 6.157863 2.484045 7.976872 7.340645 7.112646 6.039206 5.425337 7.062057 2.570963 3.806669 3.159105 1.780111 1.786378 0.000000 3.389458 4.014336 2.606529 2.739727 2.649646 4.212776 3.314830 4.980833 2.963814 4.651466 4.931885 5.245787 2.267468 1.094488 2.112078 2.647878 3.607163 1.992639 4.784652 4.618758 3.812302 6.007970 3.997930 2.398197 2.938938 4.714671 5.264007 5.358978 5.865351 5.155753 4.120054 4.516311 5.670518 6.144706 0.000000 2.530644 2.531162 3.389311 4.090089 4.972444 5.067181 5.550100 5.799298 4.859590 6.380686 5.186335 6.727931 2.705548 2.139082 1.094067 2.222717 5.922408 4.783628 5.942242 4.790338 6.401225 6.587105 5.727957 4.633938 4.095298 5.899099 7.108093 7.070822 6.109100 4.771031 4.574957 6.317910 7.381292 7.481264 3.094382 0.000000 5.964225 0.995575 2.397192 6.890898 7.198468 8.170631 7.554517 8.840783 6.515529 8.749152 8.185306 9.408691 5.717329 4.410664 3.238753 1.968101 8.185285 6.562061 8.943699 8.120958 8.051752 9.777355 7.153209 5.764792 6.123788 8.562624 9.577284 9.222138 8.981723 7.983953 7.307621 8.697444 10.045602 10.130595 4.590021 3.516161 0.000000 0.6434742 0.2950806 0.2316280 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= 198 199 199 199 199 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 9591 NPrTT= 47985 LenC2= 8718 LenP2D= 28309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.84D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -748.847695301784 -748.967125639032 -0.119430337248 -748.988217952003 -0.021092312971 -748.075453766793 0.912764185210 -749.238683574356 -1.163229807564 -749.165439652461 0.073243921895 -749.258612500572 -0.093172848111 -749.303533385541 -0.044920884968 -749.308196664378 -0.004663278838 -749.308525314567 -0.000328650189 -749.308531060271 -0.000005745703 -749.308714317281 -0.000183257011 -749.308712165842 0.000002151439 -749.308715393822 -0.000003227980 -749.308715341191 0.000000052632 -749.308715486511 -0.000000145321 -749.308715499054 -0.000000012543 -749.308715499300 -0.000000000246 -749.308715499431 -0.000000000131 -749.308715499443 -0.000000000012 -749.308715499 20 7.463317560056e+02 -4.088892044323e+03 1.422878869731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.78977249e-01 1.02164262e+00 6.47666989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006032457 -0.040492738 -0.057987365 -0.013325409 0.018822808 -0.023921822 -0.009983648 -0.030548853 0.065361268 0.005622756 0.004090512 0.007632397 -0.000321756 -0.004183958 0.010399856 0.001715213 0.002568666 -0.014331068 -0.001554541 0.003411460 0.009027018 0.006262349 0.000280400 -0.006705654 -0.004067832 0.002472957 -0.001923997 0.005001552 0.003188342 -0.003123215 -0.004711185 -0.004999201 -0.006158453 0.003193292 -0.001538193 0.004752758 0.008213824 0.033343608 0.044619274 0.023998352 -0.013045184 0.009125820 -0.020151876 0.011373285 -0.006617794 0.011896740 0.016699778 -0.044287927 -0.011641902 0.007267242 -0.006118552 0.001863108 -0.000736138 -0.005360990 -0.005051625 -0.012676985 -0.000073860 -0.001891019 0.002263477 0.009559347 0.001921841 -0.003706480 -0.005194051 -0.004880188 0.002598662 0.003823600 0.001636735 0.006119147 0.000347415 -0.005207380 -0.000904966 0.001370361 0.001996942 -0.003562000 -0.004356085 0.000547611 0.005782685 0.000067212 0.004379865 -0.002323830 0.005827902 -0.000150636 0.006617573 -0.000829348 0.005004037 -0.004815513 0.002461942 -0.000929450 -0.000910351 -0.002458305 -0.003822674 0.002501101 0.006149068 0.002433129 -0.003602576 0.002415394 0.004823743 0.006099329 -0.001778421 0.003185159 -0.005279080 0.002613199 -0.005825358 0.002013006 0.001990176 0.001940889 -0.001712584 0.001642166 0.003911801 -0.002475409 0.002040735 0.065361268 0.013568234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.335577536615 -749.335591402612 -0.000013865998 -749.335591398976 0.000000003636 -749.335591456603 -0.000000057627 -749.335591484650 -0.000000028047 -749.335591488192 -0.000000003541 -749.335591488649 -0.000000000458 -749.335591488652 -0.000000000003 -749.335591488656 -0.000000000004 -749.335591489 9 7.456000328058e+02 -4.049833914175e+03 1.403910282270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13251 0.85919 0.96936 0.87209 1.31250 1.04332 1.02125 0.46254 0.34837 0.26939 1.13239 0.85934 0.95606 0.89307 0.99098 1.24644 1.20134 0.20804 0.49661 0.43425 1.13254 0.85916 0.97714 0.85225 1.30011 1.02907 1.04300 0.46244 0.34706 0.25045 1.15925 0.83099 0.82082 0.72442 0.95832 1.06500 1.03235 0.05639 0.31178 0.17004 1.17434 0.81417 0.73088 0.67145 0.96071 0.84590 0.82106 0.23693 0.07840 0.12438 1.17433 0.81415 0.73198 0.65719 0.80167 0.89503 0.93346 0.11372 0.10932 0.19516 1.17437 0.81417 0.72743 0.53667 0.85896 0.84355 0.89467 0.01527 0.04430 0.09728 1.17438 0.81416 0.72760 0.54159 0.88701 0.84595 0.86301 0.09708 0.02726 0.03268 1.17425 0.81433 0.72403 0.69956 0.88210 0.91236 0.91334 0.13937 0.21569 0.21267 1.17426 0.81434 0.72446 0.69918 0.88214 0.91941 0.90278 0.16297 0.22990 0.19655 1.17425 0.81433 0.72497 0.69463 0.89295 0.88094 0.93227 0.15923 0.17165 0.24178 1.17427 0.81433 0.72481 0.69705 0.91108 0.91670 0.87350 0.22095 0.23445 0.14434 1.17451 0.81412 0.78933 0.24269 0.88082 0.78820 0.83047 0.07229 0.13250 0.06799 1.17445 0.81391 0.76799 0.50943 0.91679 0.76324 0.90841 0.01162 0.18580 0.11973 1.17440 0.81403 0.75881 0.56067 0.89689 0.78795 0.92189 0.02052 0.19847 0.15498 1.17466 0.81397 0.80815 0.23901 0.86356 0.75277 0.82107 0.11498 0.15650 0.09311 0.51690 0.24274 0.51707 0.26548 0.51837 0.25978 0.50800 0.23103 0.51482 0.28660 0.51491 0.28920 0.51034 0.27078 0.51163 0.27161 0.50967 0.26330 0.51073 0.25923 0.51185 0.28467 0.51060 0.27045 0.51146 0.28390 0.50912 0.24649 0.51043 0.28087 0.51166 0.27058 0.51183 0.28608 0.51052 0.26916 0.51207 0.23532 0.50295 0.20104 0.47353 0.14717 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.290525 -0.418509 -0.253230 -0.129367 -0.458218 -0.426017 -0.006662 -0.010728 -0.687688 -0.705978 -0.686998 -0.711478 0.207085 -0.171367 -0.288629 0.162225 0.240361 0.217442 0.221855 0.260965 0.198578 0.195893 0.218880 0.216763 0.227035 0.230045 0.203483 0.218948 0.204642 0.244389 0.208702 0.217755 0.202093 0.220324 0.252610 0.296018 0.379303 0.00000 9.89207250e-01 6.24184279e-01 7.69107752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5143 1.5865 1.9549 3.5581 -86.3814 -97.6862 -106.2202 1.1491 3.3409 -3.6139 10.3812 -0.9236 -9.4576 1.1491 3.3409 -3.6139 -104.6130 -4.8454 7.2352 1.7439 -13.6496 -13.7237 6.3642 0.3021 3.8135 11.8730 -3172.5875 -1857.6809 -582.6781 150.2199 -85.6937 163.3578 -75.8159 -117.1232 -73.8645 -980.4032 -830.9222 -419.9476 -58.2695 -31.8323 65.0275 0 -749.3355915 6.302E-9 1.263E-5 7.7181606,-0.6866611,-7.0314995,0.8543338,2.4838955,-2.6868299 C01 [X(C12H21N1O3)] 0.9892073 0.6241843 0.7691078 @ 0.000000661 0.000005760 0.000015629 -0.000025482 -0.000014398 -0.000018509 -0.000010157 0.000015860 0.000041385 0.000025757 0.000005161 0.000043733 -0.000014401 0.000017785 -0.000040666 -0.000025976 0.000020542 -0.000013058 0.000000910 -0.000023201 -0.000011617 -0.000007065 -0.000014654 -0.000006811 -0.000011855 0.000004491 -0.000006176 0.000000312 -0.000005405 0.000006806 -0.000005324 0.000000185 -0.000017832 0.000014442 0.000009499 -0.000001291 -0.000008908 0.000008619 -0.000025497 -0.000012115 -0.000013721 -0.000019280 0.000034051 0.000002983 0.000004529 0.000030552 -0.000004977 -0.000019190 0.000008863 0.000001495 0.000012483 0.000008486 0.000000957 0.000003013 0.000000462 0.000003108 -0.000004109 0.000001003 0.000011281 0.000005631 -0.000002563 -0.000004558 0.000008939 -0.000000670 -0.000004874 0.000002290 0.000000099 0.000004958 0.000001861 -0.000008033 -0.000011103 0.000012931 -0.000000087 -0.000000612 0.000013528 0.000009144 0.000001245 -0.000000695 -0.000000889 -0.000005607 0.000002417 -0.000004627 0.000004703 0.000000776 0.000003715 -0.000003950 -0.000006932 0.000009116 0.000003650 -0.000006129 0.000003842 -0.000001494 0.000005337 0.000006395 -0.000004332 0.000002393 -0.000005693 0.000001275 -0.000010079 -0.000000873 -0.000006352 0.000002287 -0.000005310 -0.000005128 0.000007324 -0.000007608 0.000001455 0.000004677 -0.000000174 -0.000000647 0.000009904 206.1332999999999 AuxInfo=1/0/N:9,10,11,12,14,15,5,6,7,8,13,16,4,1,2,3/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,14.1,16.1/rA:37O1OO1NCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s8;s8;s1s4;s13;s14;s2s3s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000244594 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:9,10,11,12,14,15,5,6,7,8,13,16,4,1,2,3/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,14.1,16.1/rA:37O1OO1NCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s8;s8;s1s4;s13;s14;s2s3s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5361.inp" -scrdir="/scratch/" chk=000244594-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 000244594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000286 0.000057 0.049028 0.013438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.605750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.9880086978 202 468 202 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:9,10,11,12,14,15,5,6,7,8,13,16,4,1,2,3/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,14.1,16.1/rA:37O1OO1NCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s8;s8;s1s4;s13;s14;s2s3s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.009408 0.000000 5.155337 2.327654 0.000000 2.338833 6.093581 5.274300 0.000000 3.718611 6.544364 5.211851 1.487250 0.000000 2.755243 7.312051 6.708115 1.490099 2.550841 0.000000 4.508655 6.957641 5.575830 2.593285 1.563453 3.476165 0.000000 3.540587 7.995401 7.403613 2.576974 3.463614 1.560097 4.696778 0.000000 4.448178 5.972946 4.708548 3.220066 2.602439 4.344782 1.545479 5.688162 0.000000 4.903238 8.073886 6.946971 3.145945 2.590190 3.396745 1.547154 4.728947 2.540899 0.000000 3.201827 7.331293 7.031685 3.122811 4.231288 2.587032 5.607002 1.545949 6.330356 5.893086 0.000000 4.745727 8.659956 7.694803 3.195355 3.445789 2.596653 4.753978 1.547944 5.980568 4.938384 2.545236 0.000000 1.277997 4.854025 4.429879 1.399106 2.561793 2.461201 3.438515 3.387873 3.454208 4.122524 3.333660 4.252000 0.000000 2.409408 3.648045 2.933656 2.483985 2.972971 3.834548 3.683374 4.650747 3.272054 4.771914 4.441043 5.228803 1.497950 0.000000 2.835471 2.375276 2.452208 3.728408 4.327892 4.943077 4.901320 5.700503 4.196432 5.936926 5.224481 6.410426 2.483998 1.361534 0.000000 4.313314 1.403425 1.257362 4.950498 5.238108 6.277665 5.681707 6.991548 4.793446 6.893902 6.489366 7.521136 3.851387 2.466936 1.479225 0.000000 4.423354 7.538437 6.151474 2.093051 1.103764 2.586973 2.173929 3.149535 3.525587 2.808746 4.162807 2.727218 3.384642 3.951198 5.311637 6.225121 0.000000 4.037207 6.004060 4.426101 2.133545 1.104749 3.404080 2.187789 4.071889 2.830709 3.528409 4.544633 3.889495 2.777970 2.654465 3.964766 4.635872 1.767115 0.000000 3.704869 8.116307 7.345035 2.111793 2.613810 1.103708 3.178354 2.183349 4.278159 2.708070 3.525478 2.794969 3.299170 4.562705 5.745772 7.020740 2.408550 3.645718 0.000000 2.305209 7.202256 6.936462 2.098175 3.385599 1.104110 4.087939 2.180421 4.673772 3.843752 2.817859 3.528382 2.515277 4.004662 4.895743 6.325783 3.615972 4.210994 1.794595 0.000000 5.514104 7.556867 5.901804 3.469528 2.128232 4.327738 1.112228 5.361638 2.160678 2.162157 6.318232 5.113316 4.368859 4.418424 5.636753 6.223959 2.397783 2.425730 3.936558 5.066424 0.000000 4.174277 8.896994 8.431435 3.459019 4.355524 2.124091 5.409222 1.112147 6.437058 5.146307 2.164598 2.161502 4.243087 5.609325 6.604208 7.954429 3.967580 5.081141 2.441757 2.405397 6.093017 0.000000 5.391299 6.679360 5.436977 4.226518 3.551478 5.205379 2.186759 6.606443 1.105647 2.743311 7.346272 6.875671 4.490800 4.311642 5.108549 5.583022 4.343141 3.825066 4.977772 5.477435 2.510065 7.272410 0.000000 4.707670 5.335454 3.795740 3.585572 2.869621 4.916408 2.213426 6.106615 1.105247 3.517363 6.565267 6.289080 3.616477 2.974946 3.792512 4.094015 3.835981 2.652791 5.003374 5.311365 2.507097 6.975695 1.783543 0.000000 3.662972 5.470810 4.630296 2.976657 2.905847 4.031643 2.203586 5.459874 1.105538 2.838482 5.969877 6.032800 2.885596 2.862248 3.626603 4.427154 3.911329 3.247245 4.124239 4.112216 3.096645 6.153603 1.781755 1.790206 0.000000 4.244774 7.807053 6.991537 2.916359 2.913725 2.954380 2.201253 4.430883 2.810489 1.105501 5.514058 4.981429 3.710287 4.577891 5.634411 6.740004 3.270920 3.916794 2.373340 3.103995 3.095288 4.742811 3.098803 3.851248 2.659135 0.000000 5.388023 8.888681 7.695503 3.427003 2.822891 3.337260 2.212161 4.423422 3.517480 1.106535 5.767953 4.416522 4.631679 5.418777 6.667363 7.669024 2.592709 3.813573 2.413107 3.947764 2.524351 4.725928 3.764656 4.388258 3.862797 1.793977 0.000000 5.793354 8.602487 7.441617 4.184517 3.542166 4.472887 2.190023 5.821804 2.769573 1.105350 6.989060 6.001155 5.035433 5.535562 6.612300 7.454575 3.784200 4.353915 3.751581 4.824949 2.493942 6.187617 2.509772 3.770491 3.176856 1.782663 1.785759 0.000000 4.251154 8.155787 7.871542 4.163258 5.142789 3.540089 6.564504 2.191314 7.370184 6.826866 1.106056 2.782548 4.414018 5.432463 6.162655 7.358285 4.920522 5.396678 4.353422 3.792534 7.195181 2.495753 8.387268 7.574396 7.056118 6.493093 6.585411 7.928688 0.000000 2.704131 7.070759 7.104500 3.379053 4.714142 2.799049 5.944134 2.203802 6.475044 6.131527 1.102873 3.515539 3.255504 4.453608 5.033030 6.386648 4.829996 5.089281 3.808200 2.582579 6.787002 2.533534 7.463221 6.764329 5.934729 5.569029 6.133595 7.188871 1.797777 0.000000 3.023604 6.506691 6.091144 2.886697 3.866196 2.909937 5.334645 2.197333 5.939492 5.907099 1.105874 2.807361 2.905516 3.711257 4.474318 5.620695 3.936239 3.923857 3.897639 3.279114 5.984926 3.095050 7.010976 5.998567 5.640263 5.637415 5.894789 6.991802 1.786163 1.779894 0.000000 4.674636 8.018169 6.876012 2.988985 2.985863 2.937588 4.431418 2.203304 5.581747 4.956570 2.799061 1.106262 3.964920 4.661571 5.858431 6.824703 2.338809 3.139956 3.255850 3.938055 4.683796 3.095600 6.530484 5.711020 5.734233 5.131056 4.569203 6.005430 3.127590 3.819239 2.606852 0.000000 5.340268 9.310529 8.208351 3.502636 3.449043 2.824064 4.492608 2.214647 5.882026 4.456622 3.522678 1.107230 4.760874 5.747060 7.012816 8.110107 2.518119 4.054711 2.570127 3.807730 4.733774 2.535928 6.653594 6.303067 6.051063 4.633220 3.739072 5.446306 3.805704 4.385843 3.830496 1.796093 0.000000 5.521791 9.389333 8.486968 4.222577 4.518399 3.545255 5.848594 2.191671 7.072965 6.011852 2.791122 1.105681 5.154702 6.108082 7.213582 8.301640 3.777567 4.862579 3.775388 4.347403 6.157862 2.484045 7.976871 7.340644 7.112645 6.039206 5.425337 7.062057 2.570964 3.806669 3.159105 1.780111 1.786378 0.000000 3.389458 4.014337 2.606529 2.739726 2.649646 4.212776 3.314830 4.980833 2.963814 4.651466 4.931885 5.245787 2.267468 1.094488 2.112078 2.647878 3.607162 1.992639 4.784652 4.618758 3.812302 6.007970 3.997930 2.398197 2.938938 4.714671 5.264007 5.358978 5.865351 5.155753 4.120053 4.516311 5.670518 6.144705 0.000000 2.530644 2.531162 3.389312 4.090089 4.972444 5.067181 5.550100 5.799298 4.859590 6.380686 5.186336 6.727931 2.705548 2.139083 1.094067 2.222718 5.922407 4.783628 5.942242 4.790338 6.401225 6.587105 5.727957 4.633938 4.095298 5.899099 7.108093 7.070822 6.109099 4.771031 4.574957 6.317910 7.381292 7.481264 3.094383 0.000000 5.964225 0.995574 2.397192 6.890897 7.198468 8.170630 7.554517 8.840782 6.515529 8.749152 8.185306 9.408691 5.717328 4.410664 3.238753 1.968101 8.185284 6.562061 8.943698 8.120958 8.051752 9.777355 7.153209 5.764792 6.123788 8.562624 9.577284 9.222138 8.981722 7.983952 7.307620 8.697443 10.045601 10.130595 4.590021 3.516160 0.000000 C12H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:9,10,11,12,14,15,5,6,7,8,13,16,4,1,2,3/E:(1,2,3,4)(7,8)(9,10)/CRV:5.3,6.3,11.3,12.3,14.1,16.1/rA:37O1OO1NCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s7;s8;s8;s1s4;s13;s14;s2s3s15;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6434742 0.2950806 0.2316280 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= 9591 NPrTT= 47985 LenC2= 8718 LenP2D= 28309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.84D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -748.875613597378 -748.930547239429 -0.054933642051 -748.851714857160 0.078832382269 -747.519481868690 1.332232988470 -747.519305096931 0.000176771759 -747.423321553579 0.095983543351 -746.003240842047 1.420080711533 -745.783023933240 0.220216908807 -749.062175333075 -3.279151399835 -749.008205326710 0.053970006365 -749.138911007677 -0.130705680967 -749.326024280750 -0.187113273072 -749.331970140879 -0.005945860130 -749.335352029272 -0.003381888393 -749.335527337363 -0.000175308091 -749.335546894551 -0.000019557188 -749.335555078187 -0.000008183636 -749.335555579076 -0.000000500889 -749.335555640249 -0.000000061173 -749.335555653403 -0.000000013154 -749.335555654915 -0.000000001511 -749.335555654966 -0.000000000051 -749.335555654994 -0.000000000028 -749.335555655 23 7.456001935316e+02 -4.049834173012e+03 1.403910415127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390135. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 3.95D+02 1.28D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 8.01D+01 1.87D+00. 111 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 2.94D-01 1.14D-01. 111 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 2.14D-04 1.71D-03. 53 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 1.50D-08 1.07D-05. 4 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 8.06D-13 1.57D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 2.92D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 503 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.901 9.606 140.385 2.323 13.073 120.120 342.406 35.672 227.234 15.111 59.320 238.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2599.600S 2018-01-24T08:59:24.000+01:00 -18.81349 -18.76798 -18.72949 -14.03949 -10.04159 -10.00200 -9.94463 -9.93462 -9.93036 -9.92823 -9.91890 -9.90905 -9.89254 -9.88860 -9.88803 -9.87381 -1.01723 -0.94345 -0.93652 -0.85455 -0.74267 -0.73575 -0.71977 -0.65149 -0.64526 -0.62176 -0.61153 -0.61006 -0.54810 -0.52737 -0.50578 -0.48313 -0.46483 -0.44867 -0.42840 -0.42140 -0.41290 -0.40807 -0.39951 -0.39376 -0.38870 -0.37969 -0.37304 -0.37078 -0.35698 -0.34558 -0.34360 -0.33400 -0.33191 -0.32838 -0.32038 -0.31206 -0.30140 -0.29656 -0.29605 -0.28869 -0.28359 -0.27898 -0.25245 -0.23851 -0.20603 -0.20304 -0.11575 -0.01519 0.03860 0.03990 0.06047 0.07703 0.08028 0.09205 0.09410 0.10322 0.10666 0.11543 0.11947 0.12901 0.13129 0.13380 0.13975 0.14445 0.15040 0.15204 0.16384 0.16816 0.16928 0.17965 0.18392 0.18801 0.19514 0.20419 0.20587 0.21389 0.21604 0.21878 0.22322 0.23390 0.24188 0.25102 0.25818 0.26072 0.27662 0.28685 0.29002 0.29340 0.29758 0.31497 0.31880 0.32885 0.33607 0.34728 0.35045 0.35189 0.35631 0.35875 0.37472 0.37712 0.38878 0.39544 0.39713 0.41174 0.41723 0.42129 0.43704 0.44748 0.46538 0.47031 0.47932 0.48709 0.49233 0.51245 0.53423 0.54999 0.55708 0.56680 0.58577 0.59267 0.61569 0.64396 0.65123 0.66875 0.72379 0.74097 0.75291 0.77118 0.78281 0.79339 0.79960 0.80550 0.85118 0.87255 0.88533 0.90646 0.92211 0.92655 0.95817 0.96943 0.97837 0.99234 1.00756 1.01108 1.03971 1.04540 1.05122 1.06969 1.09493 1.10412 1.12372 1.12757 1.14217 1.15172 1.17072 1.17831 1.18973 1.20012 1.23505 1.28309 1.29506 1.32756 1.35931 1.37059 1.39984 1.47249 1.53802 1.57388 1.70494 1.75408 22.30723 22.45320 22.48019 22.49532 22.55132 22.60227 22.62515 22.63018 22.63564 22.65944 22.67950 22.71935 31.53074 41.45206 41.53114 41.58958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.290564 -0.418509 -0.253229 -0.129665 -0.458128 -0.426000 -0.006489 -0.010445 -0.687737 -0.706136 -0.687103 -0.711470 0.207359 -0.171421 -0.288533 0.162210 0.240311 0.217442 0.221873 0.260919 0.198520 0.195815 0.218884 0.216758 0.227027 0.230067 0.203509 0.218970 0.204652 0.244396 0.208710 0.217725 0.202083 0.220288 0.252579 0.296014 0.379317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C C C C C C C C C -0.290564 -0.039191 -0.253229 -0.129665 -0.000375 0.056792 0.192031 0.185370 -0.025068 -0.053590 -0.029345 -0.071374 0.207359 0.081159 0.007480 0.162210 0.00000 9.32906591e-01 8.51805147e-01 6.02813490e-01 2.08900972e+02 9.60556128e+00 1.40385133e+02 2.32296863e+00 1.30732845e+01 1.20120122e+02 -12.3361 -7.5588 0.0002 0.0003 0.0005 8.0432 24.7380 36.3170 38.5537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1301 36.0875 38.4845 47.8537 69.4243 89.8098 113.1128 136.0983 152.7755 175.9255 205.0196 232.6942 236.2118 242.3078 252.3892 272.6089 282.9811 294.1243 323.9734 342.1071 368.6707 378.4414 403.3027 456.3629 484.9533 522.6687 564.3778 579.8248 620.7660 642.6744 668.3674 728.6189 748.6382 773.3595 818.1881 876.1585 881.0219 910.3050 915.6660 918.6481 936.6259 948.6732 954.9579 961.6726 966.7585 999.2457 1002.3250 1058.7298 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