Gaussian 09 GINC-KIMIK2075 CBGUSER 000202134 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:16,15,14,11,10,8,12,13,17,9,7,5,6,2,3,4,1/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:35OO1O1O1NNCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s9;s2s5s7;s3s6s7;s9;s10;s11;s4s5s6;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s1;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9968.inp" -scrdir="/scratch/" chk=000202134.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 9 30 12 13 17 12 17 34 13 17 35 8 10 12 13 9 18 19 11 14 15 20 21 16 22 23 24 25 26 27 28 29 31 32 33 1.448 0.9848 1.2138 1.2114 1.2111 1.4242 1.4171 1.0335 1.4226 1.4229 1.0335 1.5397 1.5571 1.5388 1.531 1.5552 1.1104 1.111 1.5406 1.5278 1.5217 1.113 1.11 1.5246 1.1112 1.1082 1.0957 1.0964 1.0987 1.0962 1.1016 1.0974 1.0986 1.097 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 12 17 13 13 17 8 8 8 10 10 12 7 7 7 9 9 18 1 1 1 8 8 11 7 7 7 15 15 20 9 9 9 16 16 22 2 2 5 3 3 6 9 9 9 24 24 25 10 10 10 27 27 28 11 11 11 31 31 32 4 4 5 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 30 17 34 34 17 35 35 10 12 13 12 13 13 9 18 19 18 19 19 8 11 14 11 14 14 15 20 21 20 21 21 16 22 23 22 23 23 5 7 7 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 32 33 33 5 6 6 111.8083 125.8009 117.2824 116.3975 126.1653 117.5189 116.2451 111.6971 108.0864 108.9158 105.259 107.4264 115.4731 115.0346 109.4288 107.8753 109.3786 109.1667 105.5213 107.2133 103.5902 109.8877 112.3263 109.3028 114.1599 114.181 108.4588 108.958 109.4203 109.7143 105.7627 114.0105 108.2633 109.8196 108.098 110.0905 106.235 117.8207 124.0289 117.7719 117.459 124.7804 117.7408 112.646 111.4904 110.9805 107.4883 106.9431 106.9997 112.1834 112.269 110.8756 106.9614 107.1759 107.0741 110.9669 110.7727 112.3401 107.2395 108.034 107.2681 122.5662 121.7562 115.6693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 30 30 30 17 17 34 34 12 12 34 34 17 17 35 35 13 13 35 35 10 10 10 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 10 10 13 13 8 8 10 10 12 12 7 7 7 18 18 18 19 19 19 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 11 11 11 7 7 7 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 1 1 1 5 5 5 5 5 5 5 5 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 7 7 7 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 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 9 9 9 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 11 14 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 9 18 19 9 18 19 9 18 19 15 20 21 15 20 21 15 20 21 2 5 2 5 2 5 3 6 3 6 3 6 1 11 14 1 11 14 1 11 14 16 22 23 16 22 23 16 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 -82.347 158.7032 36.3436 -176.8819 9.892 -5.4785 -178.7047 177.1287 -3.9108 5.6579 -175.3816 174.9379 -6.603 -1.8759 176.5832 -178.8839 2.1463 -2.0344 178.9958 168.2138 -68.2088 46.1157 52.8781 176.4555 -69.2199 -73.2923 50.2851 164.6097 54.9581 -67.3266 177.9981 172.0151 49.7305 -64.9448 -64.4202 173.2952 58.6199 51.7701 -135.461 -67.7166 105.0523 174.0013 -13.2298 -48.1687 133.4961 72.9738 -105.3614 -169.9559 11.7088 -39.2079 73.9431 -158.2761 -162.8119 -49.6609 78.1199 82.191 -164.658 -36.8773 -78.5893 41.7494 157.3366 166.0444 -73.6169 41.9703 40.8839 161.2226 -83.1902 -68.4214 170.6344 51.4579 48.9752 -71.9691 168.8545 175.7208 54.7765 -64.4 -70.979 49.5127 169.2308 50.7781 171.2697 -69.0121 166.3922 -73.1161 46.6021 52.0836 171.0831 -68.9748 -68.3477 50.6519 170.594 176.0119 -64.9886 54.9535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 9010 LenP2D= 29945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.04D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00232 0.00261 0.00326 0.00414 0.00457 0.00525 0.00725 0.01090 0.01393 0.01411 0.01452 0.01551 0.02806 0.03113 0.03338 0.03434 0.03872 0.03999 0.04611 0.04676 0.04781 0.04872 0.05221 0.05439 0.05473 0.05531 0.05597 0.05704 0.05789 0.05972 0.07054 0.07754 0.08209 0.08769 0.08975 0.09000 0.12453 0.12586 0.13001 0.15127 0.15565 0.15869 0.15935 0.15985 0.15997 0.16000 0.16006 0.16007 0.16049 0.16087 0.16140 0.16270 0.17343 0.18419 0.20982 0.22984 0.23350 0.23624 0.24528 0.24969 0.25034 0.25141 0.25882 0.27278 0.28015 0.28451 0.29415 0.29680 0.29960 0.30209 0.32142 0.32359 0.32387 0.32555 0.32599 0.32783 0.33208 0.33635 0.33873 0.33909 0.34004 0.34041 0.34107 0.34171 0.34270 0.34414 0.36818 0.36993 0.39340 0.40621 0.41683 0.42255 0.42569 0.43807 0.50451 0.81721 0.96448 0.99842 RFO step: Lambda=-3.15351213D-07. 1 2 0.00112265 0.00000089 0.00000082 0.00000027 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.81533 1.87699 2.38779 2.38073 2.37291 2.65044 2.65212 1.93707 2.66123 2.65780 1.93800 2.94427 3.01444 2.91253 2.89865 2.95870 2.08608 2.09236 2.93097 2.92112 2.91094 2.09068 2.09526 2.91541 2.08798 2.09071 2.09166 2.08928 2.08244 2.08568 2.08332 2.08908 2.08604 2.08865 2.08788 1.90350 2.22164 2.04007 2.01829 2.22954 2.03694 2.01606 1.91292 1.91384 1.94561 1.81143 1.86920 2.00415 2.05092 1.88822 1.85103 1.89071 1.89467 1.88211 1.92389 1.81474 1.90876 1.97096 1.88425 1.96033 2.02947 1.84526 1.88559 1.92056 1.91123 1.86407 2.00097 1.88357 1.89847 1.88779 1.92901 1.85819 2.09100 2.13414 2.05202 2.08752 2.14962 2.04474 1.93132 1.93935 1.93189 1.88090 1.88714 1.89145 1.95114 1.95531 1.90249 1.88552 1.87541 1.89141 1.92740 1.92252 1.95871 1.88645 1.89320 1.87330 2.14615 2.14182 1.99520 -1.11517 3.05087 0.95384 -3.10592 0.15077 -0.05441 -3.08091 3.09477 -0.05190 0.04230 -3.10437 3.09481 -0.09981 -0.00617 3.08239 -3.12231 0.02434 -0.02092 3.12574 3.01310 -1.12373 0.89163 1.03533 -3.10149 -1.08613 -1.20379 0.94257 2.95793 0.95920 -1.17739 3.11525 3.00240 0.86582 -1.12473 -1.15393 2.99267 1.00213 0.84724 -2.41248 -1.19531 1.82814 3.05357 -0.20616 -0.82425 2.37242 1.26806 -1.81845 -3.01413 0.18254 -0.71721 1.30404 -2.80116 -2.86231 -0.84105 1.33693 1.38153 -2.88040 -0.70242 -1.17157 0.93304 2.94234 3.02621 -1.15236 0.85693 0.89025 2.99487 -1.27903 -1.12049 3.07384 0.97132 0.97301 -1.11585 3.06483 -3.12585 1.06847 -1.03404 -1.14892 0.97040 3.06358 0.94765 3.06697 -1.12304 2.99155 -1.17232 0.92086 0.90643 2.98885 -1.20827 -1.19586 0.88657 2.97263 3.05944 -1.14132 0.94474 0.00008 -0.00002 -0.00017 -0.00004 -0.00013 0.00010 -0.00002 -0.00003 0.00001 0.00007 -0.00003 0.00006 -0.00007 0.00004 -0.00007 -0.00009 -0.00002 0.00002 -0.00005 -0.00005 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00006 -0.00004 -0.00003 0.00000 -0.00004 0.00006 -0.00005 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 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0.00127 0.00137 0.00129 0.00146 0.00155 0.00147 2.81547 1.87694 2.38759 2.38072 2.37284 2.65069 2.65203 1.93702 2.66122 2.65795 1.93794 2.94456 3.01413 2.91265 2.89846 2.95851 2.08603 2.09241 2.93090 2.92096 2.91094 2.09072 2.09529 2.91533 2.08795 2.09079 2.09165 2.08934 2.08242 2.08571 2.08338 2.08907 2.08603 2.08868 2.08787 1.90355 2.22167 2.04002 2.01827 2.22958 2.03704 2.01594 1.91307 1.91360 1.94535 1.81169 1.86911 2.00438 2.05084 1.88822 1.85086 1.89081 1.89482 1.88212 1.92381 1.81468 1.90881 1.97079 1.88441 1.96042 2.02907 1.84564 1.88563 1.92073 1.91116 1.86398 2.00121 1.88365 1.89832 1.88768 1.92905 1.85806 2.09099 2.13433 2.05183 2.08755 2.14965 2.04470 1.93138 1.93935 1.93186 1.88092 1.88709 1.89146 1.95115 1.95506 1.90273 1.88560 1.87541 1.89134 1.92740 1.92244 1.95885 1.88657 1.89311 1.87321 2.14629 2.14168 1.99520 -1.11614 3.05017 0.95304 -3.10570 0.15093 -0.05462 -3.08118 3.09536 -0.05232 0.04331 -3.10437 3.09516 -0.09924 -0.00638 3.08240 -3.12330 0.02435 -0.02135 3.12631 3.01328 -1.12347 0.89181 1.03525 -3.10150 -1.08622 -1.20379 0.94264 2.95792 0.95999 -1.17684 3.11570 3.00312 0.86629 -1.12435 -1.15285 2.99351 1.00286 0.84799 -2.41169 -1.19477 1.82873 3.05394 -0.20575 -0.82511 2.37134 1.26717 -1.81956 -3.01463 0.18182 -0.71674 1.30428 -2.80081 -2.86186 -0.84083 1.33726 1.38184 -2.88033 -0.70223 -1.17186 0.93283 2.94194 3.02613 -1.15236 0.85674 0.89003 2.99472 -1.27936 -1.12143 3.07284 0.97033 0.97210 -1.11681 3.06387 -3.12680 1.06747 -1.03504 -1.15124 0.96802 3.06110 0.94568 3.06493 -1.12517 2.98953 -1.17440 0.91869 0.90788 2.99040 -1.20680 -1.19458 0.88793 2.97392 3.06090 -1.13977 0.94621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000031 0.005665 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.814350e-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 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 9 30 12 13 17 12 17 34 13 17 35 8 10 12 13 9 18 19 11 14 15 20 21 16 22 23 24 25 26 27 28 29 31 32 33 1.4898 0.9933 1.2636 1.2598 1.2557 1.4026 1.4034 1.0251 1.4083 1.4064 1.0255 1.558 1.5952 1.5412 1.5339 1.5657 1.1039 1.1072 1.551 1.5458 1.5404 1.1063 1.1088 1.5428 1.1049 1.1064 1.1069 1.1056 1.102 1.1037 1.1024 1.1055 1.1039 1.1053 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 12 12 17 13 13 17 8 8 8 10 10 12 7 7 7 9 9 18 1 1 1 8 8 11 7 7 7 15 15 20 9 9 9 16 16 22 2 2 5 3 3 6 9 9 9 24 24 25 10 10 10 27 27 28 11 11 11 31 31 32 4 4 5 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 30 17 34 34 17 35 35 10 12 13 12 13 13 9 18 19 18 19 19 8 11 14 11 14 14 15 20 21 20 21 21 16 22 23 22 23 23 5 7 7 6 7 7 24 25 26 25 26 26 27 28 29 28 29 29 31 32 33 32 33 33 5 6 6 109.0624 127.2905 116.8871 115.6394 127.7432 116.708 115.5118 109.602 109.6551 111.4754 103.7873 107.0974 114.8291 117.5093 108.1872 106.0561 108.3297 108.5566 107.8372 110.2305 103.9769 109.3641 112.9277 107.9598 112.3184 116.2802 105.7258 108.0363 110.0399 109.5051 106.8031 114.6472 107.9209 108.7745 108.1621 110.5239 106.4662 119.8054 122.2772 117.5719 119.6063 123.1643 117.1549 110.6565 111.1165 110.6894 107.7677 108.1251 108.3718 111.7924 112.0311 109.0047 108.0323 107.4528 108.3699 110.4321 110.1522 112.2257 108.0858 108.4723 107.3322 122.9655 122.7175 114.3163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 30 30 30 17 17 34 34 12 12 34 34 17 17 35 35 13 13 35 35 10 10 10 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 10 10 13 13 8 8 10 10 12 12 7 7 7 18 18 18 19 19 19 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 11 11 11 7 7 7 20 20 20 21 21 21 9 9 9 22 22 22 23 23 1 1 1 5 5 5 5 5 5 5 5 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 7 7 7 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 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 9 9 9 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 8 11 14 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 9 18 19 9 18 19 9 18 19 15 20 21 15 20 21 15 20 21 2 5 2 5 2 5 3 6 3 6 3 6 1 11 14 1 11 14 1 11 14 16 22 23 16 22 23 16 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 -63.8943 174.8018 54.6507 -177.9558 8.6385 -3.1176 -176.5232 177.3171 -2.9736 2.4235 -177.8672 177.3198 -5.7186 -0.3535 176.6082 -178.8953 1.3946 -1.1984 179.0915 172.6377 -64.3847 51.0868 59.3201 -177.7024 -62.2308 -68.9723 54.0053 169.4769 54.9579 -67.4593 178.4909 172.0248 49.6077 -64.4421 -66.1154 171.4674 57.4176 48.5435 -138.2252 -68.4865 104.7449 174.9565 -11.8121 -47.2259 135.9299 72.6547 -104.1895 -172.6969 10.4589 -41.093 74.7163 -160.4946 -163.998 -48.1888 76.6003 79.1559 -165.0348 -40.2457 -67.1259 53.4595 168.5834 173.3889 -66.0256 49.0983 51.0078 171.5933 -73.2829 -64.1993 176.1178 55.6527 55.7496 -63.9332 175.6017 -179.0982 61.2189 -59.2462 -65.8281 55.5999 175.5302 54.2961 175.7242 -64.3455 171.4031 -67.1688 52.7615 51.9345 171.2488 -69.2288 -68.5177 50.7966 170.319 175.2929 -65.3928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:16,15,14,11,10,8,12,13,17,9,7,5,6,2,3,4,1/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:35OO1O1O1NNCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s9;s2s5s7;s3s6s7;s9;s10;s11;s4s5s6;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s1;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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2.514346 2.527075 6.018116 5.092036 5.598684 0.000000 3.429813 3.984789 2.673532 6.129097 4.574809 4.078746 2.172499 1.103906 2.181061 2.817447 2.734649 3.479915 2.729439 2.873290 2.748081 4.171199 4.904285 0.000000 2.902469 2.672591 3.973372 6.146404 4.096061 4.571377 2.146556 1.107230 2.186476 2.671870 3.521540 2.734403 3.470001 2.577274 3.226947 4.761667 4.915342 1.786999 0.000000 4.513848 2.573955 4.135931 5.624649 3.651093 4.287069 2.173755 2.816984 4.236491 1.106342 5.285961 2.535122 3.446052 5.010073 2.182845 6.705937 4.471413 3.243151 2.464017 0.000000 5.040273 3.367699 3.400453 4.565932 3.205380 3.221489 2.206616 3.523756 4.854290 1.108762 5.480224 2.703142 2.702888 5.994295 2.177779 6.955128 3.533375 3.801788 3.698788 1.778360 0.000000 2.540010 4.579420 2.739763 4.566038 3.927970 2.973926 3.071023 2.864826 2.163579 4.566836 1.104913 3.674046 2.541587 3.502148 5.091423 2.159550 3.687470 3.096108 3.894727 5.196455 5.055048 0.000000 3.360796 5.338282 2.982731 6.190440 5.269717 4.265714 3.607151 2.744800 2.175817 4.818683 1.106357 4.622362 3.322844 2.915629 4.866662 2.191119 5.191126 2.419235 3.690066 5.404446 5.563945 1.771399 0.000000 2.772548 3.931662 5.558676 7.401857 5.441904 6.081785 4.077395 2.721451 2.195847 4.961938 3.532697 4.262776 5.141008 1.106857 5.449153 4.066005 6.290823 3.241141 2.316258 4.692705 5.940122 4.336996 3.899318 0.000000 3.446156 5.098615 4.995605 7.790649 6.141101 6.090952 4.333805 2.796735 2.200735 5.251886 2.848514 5.034905 4.986059 1.105601 5.325797 3.363461 6.660679 2.718350 2.887723 5.297181 6.275866 3.871705 2.762262 1.787276 0.000000 2.702548 4.982744 5.720115 7.476703 5.913876 6.219200 4.799289 3.491287 2.192597 6.022614 2.824873 5.020712 5.434895 1.101980 6.484010 2.688996 6.495043 3.874148 3.616481 6.005845 6.925222 3.780355 3.326063 1.788405 1.790173 0.000000 5.316864 4.611483 3.531513 6.979012 5.380604 4.964892 2.992018 2.837093 4.326376 2.203024 4.985357 4.266600 3.659689 4.851315 1.103697 6.459042 5.766977 2.296767 2.800816 2.512513 3.105584 5.134500 4.577852 4.832054 4.595175 5.936681 0.000000 5.644524 5.069674 2.430860 6.095031 5.038076 3.971930 2.918094 3.408270 4.781102 2.205050 5.002918 4.315094 2.824168 5.721186 1.102443 6.529494 5.002744 2.869291 3.846909 3.112265 2.590263 4.807414 4.560034 5.941166 5.545259 6.717195 1.785170 0.000000 6.390009 5.035496 4.070140 6.871101 5.492351 5.088877 3.593595 4.119075 5.670030 2.168878 6.283186 4.635027 4.075960 6.414590 1.105491 7.815233 5.785000 3.811750 4.085772 2.535408 2.453235 6.170547 5.963169 6.326644 6.294647 7.487003 1.781049 1.790437 0.000000 0.993259 2.350369 5.024517 5.275349 3.370219 4.564365 3.176303 2.715640 2.042709 4.428577 3.278997 2.572384 4.145305 2.614888 5.506695 3.868625 4.322745 3.748475 2.721407 4.266632 5.060105 3.487780 4.150339 2.491197 3.655455 2.903094 5.373353 5.923496 6.398077 0.000000 2.636005 5.513153 5.264644 6.099062 5.345319 5.213007 4.988495 4.308062 2.808817 6.543819 2.188092 5.072428 4.952194 3.246749 7.190231 1.103884 5.436249 4.737709 4.970816 6.861417 7.149562 2.557593 3.105472 4.107895 3.867051 2.711295 6.997075 7.107070 8.273927 3.444661 0.000000 3.903973 6.599307 4.841683 6.488257 6.121497 5.257116 5.413242 4.780867 3.544289 6.892330 2.185559 5.904604 4.939539 4.096691 7.241331 1.105267 5.858541 4.837903 5.660347 7.437456 7.468676 2.438316 2.568581 5.147102 4.296328 3.765586 7.066741 6.902043 8.343763 4.832836 1.788212 0.000000 3.587671 6.319316 5.380335 7.409351 6.483092 6.049245 5.428176 4.355392 2.968120 6.820451 2.211414 5.916733 5.419209 2.826353 7.109967 1.104858 6.584645 4.417498 4.977574 7.152593 7.600964 3.094946 2.528543 3.876619 2.937864 2.286458 6.691869 6.981277 8.201853 4.301235 1.792245 1.780428 0.000000 3.716701 2.501417 5.130171 2.533903 1.025055 3.278719 3.442339 4.522155 4.724915 4.200372 5.351541 2.078038 3.875225 5.955173 5.693183 6.226334 2.065276 5.462827 4.756942 4.262300 3.948544 4.732410 6.130620 5.897743 6.803671 6.383970 6.232964 5.988408 6.280848 3.632417 5.797945 6.759877 7.085892 0.000000 4.797973 5.122615 2.498036 2.530319 3.277981 1.025544 3.435032 4.536861 4.844066 4.256418 4.354625 3.862398 2.081623 6.375751 4.901494 5.413478 2.066952 4.736524 5.463667 5.187316 3.961678 3.324223 4.589116 6.910589 6.736816 6.884659 5.599003 4.370724 5.650896 5.457852 5.602538 5.365496 6.401237 4.107299 0.000000 0.5551361 0.4021645 0.3555241 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= 201 201 201 202 202 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 48616 LenC2= 8970 LenP2D= 29659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.11D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -838.827037638530 -838.552634005866 0.274403632664 -839.182503844099 -0.629869838233 -839.343073294652 -0.160569450552 -839.354623200955 -0.011549906303 -839.359650178368 -0.005026977414 -839.359823183696 -0.000173005327 -839.359850617204 -0.000027433508 -839.359854845311 -0.000004228107 -839.360049912477 -0.000195067166 -839.360050404671 -0.000000492194 -839.360050323971 0.000000080699 -839.360050773661 -0.000000449690 -839.360050803404 -0.000000029743 -839.360050804143 -0.000000000739 -839.360050804212 -0.000000000070 -839.360050804205 0.000000000007 -839.360050804218 -0.000000000013 -839.360050804 18 8.362145344409e+02 -4.728388562841e+03 1.669471199324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.86160750e-01 7.63557602e-01 -9.99705377e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 7 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 -0.002831594 -0.027360792 -0.005500458 -0.021610301 0.025240282 -0.065270110 -0.019158249 0.033654849 0.061371468 0.040911800 -0.054193118 0.003408303 -0.000153093 0.005340755 0.016074158 -0.003378058 0.001875270 -0.016031420 -0.000417166 -0.009385463 -0.000313483 -0.010731887 0.016432211 0.003197742 0.002999915 0.011319873 0.004894972 0.006517973 0.006868824 -0.008764026 0.002855001 0.002399080 0.009085698 0.032928847 -0.027133020 0.044967869 0.025063343 -0.039888269 -0.046327861 -0.008072417 -0.003002555 0.003893127 0.000738285 0.007005550 0.009677424 -0.001816479 -0.005958409 -0.000190446 -0.034332587 0.047656194 -0.005480825 0.002034535 -0.002799709 -0.001949859 0.002086536 -0.003111879 -0.000558510 -0.000549164 -0.003942104 0.002915326 -0.000705252 -0.000831748 0.000619141 -0.002900904 0.002661650 -0.001546295 -0.000567548 -0.000187838 -0.001254103 0.003094541 0.004366613 -0.005547407 -0.002069986 0.003927668 0.003953518 -0.001254696 -0.003794327 0.000777953 -0.005140918 0.001570211 -0.001317977 0.000666189 -0.000429100 0.000405842 0.003263999 0.003615999 -0.002763357 0.000442994 0.003108650 -0.004364484 0.000439961 -0.002526135 -0.003512235 0.001244400 -0.002450373 0.004654353 -0.005858039 0.002725842 0.000865141 -0.000781539 0.004963228 0.006566261 -0.002958442 0.002262091 -0.006635441 0.065270110 0.016892232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.380241851307 -839.380333322222 -0.000091470914 -839.380328548409 0.000004773813 -839.380334663775 -0.000006115366 -839.380530040844 -0.000195377069 -839.380530091216 -0.000000050371 -839.380530074278 0.000000016938 -839.380530757640 -0.000000683362 -839.380530805006 -0.000000047366 -839.380530805504 -0.000000000498 -839.380530805840 -0.000000000336 -839.380530805833 0.000000000007 -839.380530805849 -0.000000000016 -839.380530806 13 8.354445573010e+02 -4.679210466247e+03 1.645187860660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13235 0.85943 0.94179 0.94310 1.29798 1.14607 0.99065 0.50352 0.42661 0.22945 1.13251 0.85916 0.97116 0.86392 1.11511 1.18345 1.08211 0.38027 0.41716 0.24521 1.13252 0.85912 0.97339 0.87141 1.13411 1.14914 1.09185 0.39217 0.37985 0.23979 1.13254 0.85916 0.97814 0.85028 1.03516 1.03324 1.30568 0.30919 0.28137 0.43870 1.15917 0.83104 0.83211 0.72222 1.07575 1.06109 0.99221 0.27351 0.24318 0.16927 1.15918 0.83103 0.83152 0.72743 1.08050 1.05218 0.99180 0.30649 0.22164 0.17444 1.17433 0.81385 0.72434 0.56772 0.88800 0.87371 0.83781 0.04446 0.01524 -0.07228 1.17429 0.81407 0.72011 0.70807 0.81951 0.89478 0.94816 0.05149 0.15648 0.26488 1.17455 0.81389 0.74259 0.49733 0.86805 0.79035 0.81745 -0.02224 -0.01824 0.00625 1.17434 0.81412 0.72460 0.65859 0.90371 0.81543 0.91886 0.18040 0.05089 0.16390 1.17428 0.81417 0.72556 0.62790 0.90850 0.89072 0.86643 0.14575 0.11472 0.11137 1.17460 0.81384 0.79320 0.28167 0.76077 0.79359 0.90044 0.11131 0.12318 0.09268 1.17457 0.81387 0.79189 0.28113 0.77300 0.78646 0.90816 0.11630 0.11283 0.08663 1.17423 0.81425 0.72351 0.72107 0.87695 0.92813 0.91239 0.15046 0.24746 0.23589 1.17421 0.81435 0.72231 0.70771 0.92362 0.88083 0.91178 0.21629 0.16897 0.19129 1.17423 0.81434 0.72187 0.70330 0.89259 0.88967 0.92699 0.18616 0.18295 0.24257 1.17446 0.81444 0.79659 0.12831 0.82011 0.83370 0.84985 0.11024 0.10107 0.21938 0.51017 0.23447 0.51041 0.26315 0.50999 0.23839 0.51378 0.26997 0.51786 0.25530 0.51283 0.27638 0.51050 0.27591 0.50921 0.26967 0.50999 0.23722 0.51272 0.25995 0.50733 0.23023 0.50914 0.27197 0.48249 0.16015 0.50807 0.24393 0.51071 0.27370 0.51313 0.27458 0.48056 0.15487 0.48047 0.15534 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N 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 -0.470965 -0.250054 -0.223354 -0.223468 -0.359539 -0.376212 0.132820 -0.551834 0.330022 -0.404840 -0.379375 0.154722 0.155153 -0.784338 -0.711369 -0.734666 0.151845 0.255361 0.226437 0.251627 0.216246 0.226839 0.210784 0.213599 0.221127 0.252795 0.227322 0.262443 0.218889 0.357365 0.247999 0.215587 0.212283 0.364565 0.364186 0.00000 -4.98130639e-01 9.54177643e-01 -7.88371362e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2661 2.4253 -0.2004 2.7432 -101.5096 -106.5233 -108.5138 4.5535 -0.0819 -1.6721 4.0060 -1.0078 -2.9982 4.5535 -0.0819 -1.6721 -20.4282 25.9771 2.9675 -10.5617 30.8170 1.1299 10.7540 -30.4999 -1.6743 -1.8376 -2498.6621 -1583.6653 -1103.9490 48.0146 112.5080 21.5174 14.2702 98.6410 32.4057 -746.3421 -518.8756 -408.4514 4.4743 25.0603 -52.1075 0 -839.3805308 3.48E-9 6.536E-5 2.9783534,-0.7492598,-2.2290936,3.3853941,-0.0609177,-1.2431773 C01 [X(C11H18N2O4)] -0.4981306 0.9541776 -0.0788371 @ 0.000023430 -0.000050652 -0.000057548 0.000076273 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0.000010267 0.000000143 0.000045206 0.000016111 0.000008524 0.000013750 -0.000011301 0.000017323 -0.000012516 -0.000012914 0.000012201 0.000014728 -0.000009784 -0.000023116 -0.000008522 -0.000023216 0.000005946 0.000016052 0.000004097 -0.000013473 -0.000043395 224.12869999999987 AuxInfo=1/0/N:16,15,14,11,10,8,12,13,17,9,7,5,6,2,3,4,1/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:35OO1O1O1NNCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s9;s2s5s7;s3s6s7;s9;s10;s11;s4s5s6;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s1;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000202134 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:16,15,14,11,10,8,12,13,17,9,7,5,6,2,3,4,1/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:35OO1O1O1NNCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s9;s2s5s7;s3s6s7;s9;s10;s11;s4s5s6;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s1;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10768.inp" -scrdir="/scratch/" chk=000202134-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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| 0.000300 0.000101 0.087147 0.028819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.866103e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.1974400325 206 480 206 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:16,15,14,11,10,8,12,13,17,9,7,5,6,2,3,4,1/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:35OO1O1O1NNCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s9;s2s5s7;s3s6s7;s9;s10;s11;s4s5s6;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s1;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890020 0.000000 4.392492 4.877009 0.000000 4.882190 4.643422 4.642692 0.000000 3.280376 2.307712 4.107713 2.337573 0.000000 3.998138 4.099101 2.307248 2.337512 2.360786 0.000000 2.965604 2.460080 2.460544 4.237815 2.518672 2.511536 0.000000 2.506800 2.954083 2.990162 5.494367 3.713205 3.718741 1.558040 0.000000 1.489806 3.487702 3.680076 5.618801 4.044944 4.116882 2.670635 1.565675 0.000000 4.430937 3.011239 3.118531 5.065009 3.396196 3.439563 1.595172 2.576752 4.032071 0.000000 2.396109 4.712909 3.275709 5.552561 4.584449 3.921278 3.355430 2.597880 1.551003 4.792904 0.000000 2.658024 1.263566 3.772746 3.650517 1.402553 2.837854 1.541246 2.533444 3.133065 2.468167 4.034176 0.000000 3.603734 3.771263 1.259829 3.659868 2.851325 1.408265 1.533898 2.555427 3.259561 2.517169 3.207923 2.591086 0.000000 2.477127 4.317956 4.982755 7.106239 5.390952 5.652639 3.940955 2.516614 1.545791 5.036922 2.572161 4.337529 4.709846 0.000000 5.409717 4.424902 3.119781 6.247348 4.825793 4.300602 2.663329 3.094093 4.620254 1.540401 5.180062 3.903390 3.140101 5.430400 0.000000 3.000719 5.768156 4.692073 6.363347 5.614621 5.096376 4.799776 3.990836 2.604134 6.287845 1.542769 5.218090 4.630305 3.037092 6.712527 0.000000 3.935164 3.632521 3.637543 1.255691 1.403440 1.406448 2.982516 4.262194 4.522569 3.891132 4.597397 2.514346 2.527076 6.018116 5.092036 5.598684 0.000000 3.429813 3.984790 2.673532 6.129098 4.574810 4.078747 2.172500 1.103906 2.181062 2.817447 2.734650 3.479916 2.729440 2.873290 2.748081 4.171199 4.904285 0.000000 2.902470 2.672592 3.973372 6.146404 4.096062 4.571378 2.146556 1.107230 2.186476 2.671870 3.521541 2.734404 3.470000 2.577274 3.226947 4.761667 4.915342 1.786999 0.000000 4.513849 2.573956 4.135932 5.624649 3.651093 4.287069 2.173755 2.816985 4.236492 1.106342 5.285962 2.535123 3.446053 5.010074 2.182844 6.705938 4.471414 3.243152 2.464017 0.000000 5.040274 3.367699 3.400454 4.565932 3.205380 3.221489 2.206616 3.523756 4.854290 1.108762 5.480225 2.703142 2.702889 5.994295 2.177780 6.955128 3.533375 3.801789 3.698787 1.778361 0.000000 2.540010 4.579420 2.739763 4.566038 3.927970 2.973926 3.071024 2.864826 2.163580 4.566836 1.104913 3.674047 2.541586 3.502149 5.091423 2.159550 3.687470 3.096108 3.894728 5.196456 5.055048 0.000000 3.360796 5.338282 2.982731 6.190440 5.269717 4.265715 3.607151 2.744799 2.175817 4.818683 1.106357 4.622362 3.322844 2.915629 4.866662 2.191119 5.191126 2.419235 3.690066 5.404446 5.563945 1.771399 0.000000 2.772548 3.931663 5.558676 7.401858 5.441905 6.081786 4.077395 2.721451 2.195846 4.961938 3.532697 4.262777 5.141008 1.106857 5.449153 4.066006 6.290823 3.241142 2.316259 4.692706 5.940122 4.336997 3.899318 0.000000 3.446156 5.098615 4.995605 7.790650 6.141102 6.090953 4.333804 2.796734 2.200735 5.251886 2.848515 5.034905 4.986059 1.105602 5.325796 3.363462 6.660679 2.718349 2.887723 5.297181 6.275866 3.871705 2.762262 1.787277 0.000000 2.702548 4.982745 5.720115 7.476703 5.913877 6.219201 4.799289 3.491287 2.192597 6.022614 2.824873 5.020713 5.434895 1.101980 6.484010 2.688996 6.495043 3.874148 3.616482 6.005846 6.925222 3.780356 3.326062 1.788405 1.790173 0.000000 5.316864 4.611484 3.531513 6.979012 5.380604 4.964892 2.992018 2.837093 4.326377 2.203024 4.985357 4.266601 3.659689 4.851316 1.103697 6.459042 5.766977 2.296767 2.800816 2.512514 3.105585 5.134500 4.577852 4.832054 4.595175 5.936681 0.000000 5.644524 5.069674 2.430860 6.095030 5.038076 3.971930 2.918094 3.408270 4.781101 2.205050 5.002918 4.315094 2.824167 5.721186 1.102443 6.529494 5.002744 2.869291 3.846908 3.112264 2.590264 4.807414 4.560034 5.941166 5.545258 6.717195 1.785170 0.000000 6.390010 5.035497 4.070141 6.871101 5.492352 5.088878 3.593595 4.119076 5.670030 2.168878 6.283187 4.635028 4.075960 6.414591 1.105492 7.815233 5.785001 3.811751 4.085771 2.535408 2.453236 6.170548 5.963170 6.326644 6.294647 7.487004 1.781050 1.790437 0.000000 0.993259 2.350369 5.024517 5.275349 3.370219 4.564365 3.176303 2.715640 2.042709 4.428577 3.278997 2.572383 4.145305 2.614887 5.506694 3.868626 4.322745 3.748476 2.721408 4.266632 5.060104 3.487781 4.150339 2.491197 3.655455 2.903095 5.373353 5.923495 6.398077 0.000000 2.636005 5.513153 5.264644 6.099062 5.345319 5.213007 4.988495 4.308062 2.808818 6.543820 2.188092 5.072429 4.952194 3.246749 7.190231 1.103884 5.436249 4.737709 4.970817 6.861418 7.149562 2.557593 3.105472 4.107896 3.867051 2.711296 6.997075 7.107070 8.273928 3.444661 0.000000 3.903973 6.599307 4.841682 6.488257 6.121497 5.257116 5.413242 4.780867 3.544290 6.892330 2.185559 5.904605 4.939539 4.096691 7.241330 1.105267 5.858541 4.837903 5.660347 7.437457 7.468676 2.438316 2.568581 5.147103 4.296328 3.765586 7.066741 6.902042 8.343763 4.832836 1.788213 0.000000 3.587671 6.319316 5.380335 7.409351 6.483092 6.049245 5.428175 4.355391 2.968120 6.820451 2.211414 5.916733 5.419209 2.826352 7.109966 1.104858 6.584645 4.417498 4.977574 7.152593 7.600964 3.094947 2.528543 3.876619 2.937864 2.286457 6.691869 6.981277 8.201853 4.301235 1.792244 1.780429 0.000000 3.716701 2.501417 5.130172 2.533903 1.025055 3.278719 3.442339 4.522156 4.724915 4.200373 5.351541 2.078038 3.875226 5.955173 5.693183 6.226334 2.065277 5.462828 4.756943 4.262301 3.948544 4.732410 6.130620 5.897743 6.803671 6.383971 6.232964 5.988408 6.280849 3.632417 5.797945 6.759877 7.085891 0.000000 4.797973 5.122615 2.498036 2.530318 3.277981 1.025543 3.435032 4.536862 4.844066 4.256418 4.354625 3.862397 2.081623 6.375751 4.901494 5.413477 2.066952 4.736524 5.463667 5.187316 3.961678 3.324222 4.589117 6.910589 6.736816 6.884659 5.599003 4.370723 5.650896 5.457852 5.602538 5.365496 6.401238 4.107299 0.000000 C11H18N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:16,15,14,11,10,8,12,13,17,9,7,5,6,2,3,4,1/E:(7,8)(12,13)(14,15)/CRV:7.3,8.3,9.3,14.1,15.1,16.1/rA:35OO1O1O1NNCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s9;s2s5s7;s3s6s7;s9;s10;s11;s4s5s6;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s1;s16;s16;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5551360 0.4021645 0.3555241 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= 48616 LenC2= 8970 LenP2D= 29659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.11D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -838.835212058388 -838.393831371687 0.441380686701 -839.127307933136 -0.733476561449 -839.366756354535 -0.239448421399 -839.374905966661 -0.008149612126 -839.380046644486 -0.005140677825 -839.380282153850 -0.000235509364 -839.380354792226 -0.000072638375 -839.380363742910 -0.000008950685 -839.380497063119 -0.000133320209 -839.380496288810 0.000000774310 -839.380497550513 -0.000001261703 -839.380497627511 -0.000000076998 -839.380497673569 -0.000000046058 -839.380497676352 -0.000000002783 -839.380497676691 -0.000000000340 -839.380497676710 -0.000000000019 -839.380497676731 -0.000000000020 -839.380497677 18 8.354447845357e+02 -4.679210485828e+03 1.645187763583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748233. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.16D-15 1.00D-09 XBig12= 1.95D+02 5.97D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.16D-15 1.00D-09 XBig12= 1.03D+02 1.96D+00. 105 vectors produced by pass 2 Test12= 9.16D-15 1.00D-09 XBig12= 2.62D-01 7.36D-02. 105 vectors produced by pass 3 Test12= 9.16D-15 1.00D-09 XBig12= 1.57D-04 1.58D-03. 64 vectors produced by pass 4 Test12= 9.16D-15 1.00D-09 XBig12= 2.75D-08 1.81D-05. 5 vectors produced by pass 5 Test12= 9.16D-15 1.00D-09 XBig12= 2.03D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 9.16D-15 1.00D-09 XBig12= 7.53D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.372 15.874 149.641 0.148 1.342 135.577 227.822 58.956 268.145 -0.459 0.062 270.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2590.500S Wed Nov 8 03:09:51 2017 -18.77499 -18.77379 -18.77080 -18.76352 -14.07296 -14.07164 -10.07135 -10.04345 -10.04218 -9.96914 -9.96308 -9.92743 -9.91538 -9.89454 -9.89405 -9.89390 -9.87846 -1.01316 -0.98567 -0.98309 -0.93092 -0.89835 -0.86235 -0.77498 -0.72615 -0.68179 -0.66539 -0.64207 -0.62290 -0.61352 -0.58350 -0.57299 -0.53395 -0.52068 -0.50885 -0.46835 -0.45467 -0.44910 -0.42465 -0.41296 -0.40767 -0.40629 -0.39754 -0.38843 -0.38594 -0.38136 -0.37335 -0.36726 -0.35499 -0.34629 -0.34150 -0.33386 -0.32980 -0.32129 -0.31685 -0.30044 -0.29714 -0.28903 -0.27935 -0.26822 -0.26409 -0.26381 -0.24811 -0.22731 -0.22583 -0.09555 -0.06309 -0.00506 0.03773 0.04679 0.06387 0.07781 0.08255 0.08705 0.09697 0.10519 0.11139 0.11758 0.12060 0.12651 0.12900 0.13746 0.13880 0.14685 0.14762 0.15596 0.15807 0.16127 0.17273 0.17826 0.17935 0.18476 0.19074 0.19753 0.20755 0.21031 0.21341 0.22461 0.22854 0.23669 0.26125 0.26887 0.26980 0.28253 0.28568 0.28823 0.29536 0.30132 0.32104 0.32182 0.33336 0.33906 0.34699 0.35843 0.36487 0.38246 0.39213 0.39808 0.41206 0.42138 0.43425 0.44106 0.44794 0.45535 0.46749 0.47302 0.47801 0.49106 0.49487 0.51989 0.52587 0.52917 0.54134 0.56160 0.57514 0.58691 0.61828 0.63414 0.65701 0.66384 0.69796 0.71827 0.72601 0.76175 0.77381 0.77564 0.80695 0.81485 0.82283 0.83516 0.85642 0.86389 0.87348 0.89311 0.89457 0.90943 0.92165 0.93809 0.95730 0.97896 0.99507 1.00509 1.02335 1.04112 1.06118 1.06903 1.08724 1.09993 1.11936 1.12688 1.13227 1.14774 1.15953 1.17073 1.17858 1.19802 1.22297 1.26466 1.27845 1.29477 1.35038 1.41800 1.42515 1.46289 1.48848 1.62107 1.71168 1.77395 1.81189 22.31819 22.40770 22.48628 22.50567 22.58287 22.60220 22.62987 22.64910 22.66327 22.67398 22.69610 31.43626 31.47151 41.50519 41.53275 41.55452 41.58370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N 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 -0.471076 -0.250124 -0.223322 -0.223513 -0.359750 -0.376521 0.133117 -0.551938 0.329972 -0.405066 -0.379249 0.154890 0.155210 -0.784283 -0.711271 -0.734717 0.152210 0.255420 0.226416 0.251643 0.216291 0.226754 0.210780 0.213578 0.221113 0.252776 0.227299 0.262450 0.218871 0.357350 0.248021 0.215590 0.212287 0.364593 0.364198 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.113726 -0.250124 -0.223322 -0.223513 0.004843 -0.012323 0.133117 -0.070102 0.329972 0.062869 0.058285 0.154890 0.155210 -0.096816 -0.002650 -0.058819 0.152210 0.00000 3.90130339e-01 9.99234548e-01 1.15600708e-01 1.46372009e+02 1.58739995e+01 1.49641451e+02 1.47825392e-01 1.34179226e+00 1.35577209e+02 -12.0195 -10.0897 -0.0008 -0.0006 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