Gaussian 09 GINC-KIMIK2035 CBGUSER 000131700 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:17,15,11,9,7,16,14,10,8,13,12,18,5,6,3,4,1,2/E:(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1O1OO1NNCC3CC3CC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s7;s8;s9;s6s8;s5s10;s12;s10;s13s14;s11;s3s4s5;s7;s7;s9;s9;s11;s11;s14;s15;s15;s15;s16;s17;s17;s17;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-352.inp" -scrdir="/scratch/" chk=000131700.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000131700 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 17 17 17 6 6 18 34 18 13 18 33 12 8 9 19 20 10 12 11 21 22 13 15 17 23 24 14 16 16 25 26 27 28 29 30 31 32 1.2535 1.2536 1.3622 0.981 1.2232 1.3975 1.3882 1.0137 1.4226 1.5073 1.5303 1.0928 1.0985 1.39 1.3899 1.5285 1.0966 1.0969 1.3949 1.4969 1.5204 1.0962 1.0963 1.3949 1.3949 1.395 1.0871 1.0922 1.0946 1.0941 1.0807 1.0947 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 13 13 18 1 1 2 8 8 8 9 9 19 7 7 10 7 7 7 11 11 21 8 8 13 9 9 9 17 17 23 6 6 8 5 5 10 12 12 16 10 10 10 26 26 27 13 13 14 11 11 11 30 30 31 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 34 18 33 33 2 12 12 9 19 20 19 20 20 10 12 12 11 21 22 21 22 22 13 15 15 17 23 24 23 24 24 8 14 14 10 16 16 16 25 25 26 27 28 27 28 28 14 29 29 30 31 32 31 32 32 4 5 5 111.7963 128.3032 117.7617 113.9171 122.2422 118.8784 118.8794 111.7022 115.7723 108.7098 115.2853 107.1691 96.5646 119.4114 119.8789 120.7096 111.2415 110.7418 110.4859 109.1314 109.2268 105.8565 119.6442 120.3215 120.0343 111.5111 109.8274 109.8951 109.2263 109.0066 107.2732 121.4504 118.9029 119.6468 120.9885 119.0072 120.0043 120.0011 122.1918 117.8071 114.0359 110.1327 112.4839 108.8993 102.1859 108.7355 119.9939 124.4693 115.5367 110.9871 111.0128 110.2549 108.3234 108.0802 108.0765 121.3522 110.1544 128.4935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 18 18 33 33 13 13 33 33 1 1 2 2 9 9 19 19 20 20 8 8 8 19 19 19 20 20 20 7 7 12 12 7 7 10 10 7 7 7 21 21 21 22 22 22 8 8 15 15 8 8 8 13 13 13 9 9 9 23 23 23 24 24 24 6 6 8 8 5 5 10 10 12 12 25 25 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 13 13 13 13 18 18 18 18 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 16 16 16 16 16 16 16 16 4 5 10 16 10 16 3 4 3 4 8 14 8 14 10 12 10 12 10 12 11 21 22 11 21 22 11 21 22 13 15 13 15 6 14 6 14 17 23 24 17 23 24 17 23 24 5 16 5 16 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 16 25 16 25 14 29 14 29 13 29 13 29 -0.0285 -179.9754 -179.9217 0.0592 1.7262 -178.2928 179.8832 -0.0589 -1.7121 178.3459 -179.9959 0.0022 -0.026 179.972 89.9978 -90.0091 -135.3621 44.631 -28.0514 151.9417 -178.5304 59.9226 -57.0379 46.595 -74.952 168.0875 -59.5628 178.8902 61.9297 179.9778 -0.0035 -0.0153 -179.9966 0.0158 -179.9822 -179.9912 0.0108 178.3335 -60.4436 57.3417 -59.1852 62.0378 179.8231 56.1092 177.3322 -64.8825 179.9898 0.0091 -0.0289 179.9904 -31.1989 91.5688 -146.9665 148.8199 -88.4125 33.0523 60.1782 -60.3561 179.9051 -61.394 178.0717 58.3329 -178.313 61.1527 -58.5861 -179.9981 0.0019 0.0 -180.0 -179.9796 0.0185 0.0015 179.9997 -0.0061 179.9956 179.9939 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 179 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8705 LenP2D= 28329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00292 0.00368 0.00495 0.00682 0.01271 0.01379 0.01588 0.01713 0.01789 0.01826 0.02002 0.02107 0.02116 0.02144 0.02172 0.02189 0.02204 0.02880 0.03589 0.03616 0.04458 0.04859 0.04920 0.05071 0.05558 0.05620 0.06748 0.07061 0.07228 0.08234 0.08360 0.09402 0.09889 0.12029 0.12203 0.13471 0.14750 0.15566 0.15976 0.15999 0.16002 0.16008 0.16025 0.16032 0.16065 0.16148 0.21227 0.21866 0.22091 0.22578 0.22986 0.23752 0.24619 0.24947 0.25035 0.25190 0.25431 0.28374 0.29162 0.29628 0.30477 0.31911 0.32740 0.33509 0.33875 0.33989 0.34110 0.34135 0.34184 0.34246 0.34279 0.34294 0.34309 0.34615 0.34729 0.34950 0.35440 0.36184 0.40390 0.41271 0.42693 0.44389 0.45168 0.45614 0.46259 0.46972 0.49821 0.50934 0.51196 0.54459 0.58633 0.71642 0.76925 0.81972 0.93388 RFO step: Lambda=-4.82606637D-07. 1 2 3 0.00186648 0.00000190 0.00000000 0.00000104 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.44644 2.44858 2.66641 1.87285 2.36760 2.67810 2.61844 1.93039 2.79562 2.87982 2.93807 2.08219 2.09078 2.69601 2.70129 2.91940 2.08908 2.09648 2.70882 2.87721 2.91722 2.09430 2.09761 2.67054 2.68125 2.64174 2.06482 2.07402 2.09527 2.09526 2.06167 2.08984 2.09110 2.08879 1.89683 2.23264 2.05559 1.99495 2.14553 2.05457 2.08263 1.97661 1.92631 1.91247 1.87928 1.90527 1.86000 2.10033 2.13824 2.04414 1.95691 1.89388 1.92060 1.91064 1.91170 1.86788 2.09340 2.12689 2.06290 1.96416 1.90074 1.91298 1.91224 1.91280 1.85785 2.13782 2.00749 2.13785 2.04953 2.11558 2.11805 2.09750 2.07528 2.11040 1.96094 1.95028 1.94389 1.86490 1.85457 1.88406 2.07504 2.09469 2.11345 1.93471 1.93960 1.94434 1.87954 1.88151 1.88149 2.15297 1.87932 2.25089 -0.00095 3.14065 3.13991 0.00537 -0.00402 -3.13856 3.13883 -0.00275 -0.00049 3.14111 -2.66250 0.48664 0.51049 -2.62355 1.47128 -1.70435 -2.70356 0.40399 -0.66048 2.44707 3.12399 1.01152 -1.02688 0.98924 -1.12323 3.12156 -1.02342 -3.13589 1.10889 3.10498 -0.03765 -0.00437 3.13619 0.06704 -3.08267 -3.10755 0.02592 3.12267 -1.03662 0.98941 -1.05773 1.06616 3.09219 0.98529 3.10918 -1.14797 3.13573 -0.01293 -0.00487 3.12966 -0.02338 2.07269 -2.10174 3.11720 -1.06992 1.03883 1.03435 -1.05520 3.12953 -1.08300 3.11063 1.01217 -3.11547 1.07817 -1.02029 3.10377 -0.03222 -0.03027 3.11693 -3.13966 -0.00314 0.00926 -3.13740 0.01186 -3.12461 -3.13545 0.01127 0.00003 0.00011 0.00014 0.00001 0.00003 -0.00006 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00006 0.00018 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00005 0.00001 0.00001 0.00002 0.00004 0.00001 -0.00007 0.00002 -0.00004 0.00001 0.00004 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00014 0.00006 0.00008 0.00007 -0.00009 0.00002 0.00006 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00008 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00006 0.00022 -0.00016 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00004 0.00005 -0.00012 0.00008 0.00001 -0.00002 0.00001 0.00007 0.00000 -0.00007 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00007 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00000 -0.00005 0.00000 0.00005 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00009 -0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00005 0.00004 0.00001 0.00001 0.00008 -0.00006 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00006 -0.00002 0.00005 0.00001 0.00000 0.00002 0.00002 0.00010 -0.00012 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00004 0.00002 0.00001 -0.00003 0.00002 0.00007 0.00000 -0.00010 0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00007 0.00013 -0.00030 -0.00034 -0.00031 -0.00035 -0.00007 0.00014 -0.00006 0.00015 0.00065 0.00074 0.00066 0.00074 -0.00019 -0.00044 -0.00015 -0.00041 -0.00015 -0.00041 -0.00007 -0.00003 -0.00007 -0.00016 -0.00012 -0.00016 -0.00014 -0.00009 -0.00013 -0.00016 -0.00018 0.00008 0.00006 0.00028 0.00019 0.00003 -0.00006 -0.00021 -0.00020 -0.00022 -0.00027 -0.00026 -0.00028 -0.00024 -0.00023 -0.00025 -0.00009 -0.00005 -0.00008 -0.00004 0.00106 0.00113 0.00106 0.00104 0.00111 0.00105 -0.00004 -0.00006 -0.00006 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00008 -0.00002 0.00000 0.00007 0.00004 0.00004 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00004 0.00000 0.00011 0.00028 0.00002 -0.00001 -0.00001 -0.00005 0.00002 0.00001 -0.00002 0.00012 -0.00004 0.00010 0.00030 0.00002 0.00011 0.00001 -0.00005 -0.00008 0.00012 -0.00002 0.00000 0.00004 0.00012 0.00007 -0.00017 0.00005 -0.00008 -0.00001 0.00010 0.00003 0.00002 0.00001 0.00005 -0.00004 -0.00033 0.00012 0.00021 0.00020 -0.00028 0.00008 0.00029 -0.00020 0.00008 -0.00030 -0.00006 0.00017 -0.00003 0.00013 -0.00010 -0.00016 -0.00014 -0.00003 0.00021 0.00008 0.00005 -0.00010 0.00050 -0.00040 0.00010 0.00005 -0.00014 -0.00001 0.00000 -0.00001 0.00026 -0.00032 0.00006 0.00013 -0.00031 0.00018 0.00004 -0.00016 0.00012 0.00036 0.00006 -0.00044 -0.00009 0.00010 0.00002 -0.00009 0.00005 0.00003 0.00007 -0.00004 0.00004 -0.00004 -0.00003 -0.00001 0.00010 -0.00004 -0.00007 0.00030 0.00037 -0.00117 -0.00150 -0.00079 -0.00112 0.00066 0.00073 0.00030 0.00037 -0.00241 -0.00236 -0.00265 -0.00260 0.00064 0.00052 0.00032 0.00020 0.00046 0.00034 0.00181 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2.08213 2.09085 2.69630 2.70129 2.91950 2.08907 2.09641 2.70865 2.87729 2.91717 2.09430 2.09764 2.67068 2.68130 2.64156 2.06486 2.07391 2.09525 2.09538 2.06170 2.08985 2.09110 2.08883 1.89677 2.23232 2.05567 1.99519 2.14569 2.05433 2.08272 1.97692 1.92619 1.91249 1.87896 1.90521 1.86016 2.10032 2.13836 2.04402 1.95669 1.89372 1.92062 1.91086 1.91178 1.86795 2.09332 2.12749 2.06237 1.96428 1.90077 1.91285 1.91223 1.91280 1.85783 2.13807 2.00718 2.13791 2.04961 2.11531 2.11825 2.09754 2.07509 2.11053 1.96136 1.95034 1.94335 1.86483 1.85468 1.88408 2.07492 2.09477 2.11348 1.93479 1.93958 1.94437 1.87950 1.88147 1.88147 2.15305 1.87930 2.25084 -0.00072 3.14114 3.13844 0.00353 -0.00512 -3.14004 3.13942 -0.00188 -0.00026 -3.14156 -2.66426 0.48502 0.50849 -2.62541 1.47174 -1.70427 -2.70339 0.40378 -0.66018 2.44700 3.12573 1.01323 -1.02517 0.99116 -1.12133 3.12345 -1.02149 -3.13399 1.11080 3.10417 -0.03882 -0.00482 3.13537 0.06809 -3.08177 -3.10688 0.02645 3.12193 -1.03727 0.98868 -1.05867 1.06532 3.09127 0.98462 3.10860 -1.14863 3.13542 -0.01286 -0.00482 3.13008 -0.02136 2.07496 -2.09978 3.11886 -1.06801 1.04043 1.03412 -1.05542 3.12932 -1.08335 3.11030 1.01185 -3.11579 1.07785 -1.02059 3.10343 -0.03235 -0.03047 3.11693 -3.13900 -0.00264 0.00953 -3.13729 0.01165 -3.12465 -3.13587 0.01102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000042 0.007810 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.197781e-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 1 2 3 3 4 5 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 17 17 17 6 6 18 34 18 13 18 33 12 8 9 19 20 10 12 11 21 22 13 15 17 23 24 14 16 16 25 26 27 28 29 30 31 32 1.2946 1.2957 1.411 0.9911 1.2529 1.4172 1.3856 1.0215 1.4794 1.5239 1.5548 1.1018 1.1064 1.4267 1.4295 1.5449 1.1055 1.1094 1.4334 1.5226 1.5437 1.1083 1.11 1.4132 1.4189 1.3979 1.0927 1.0975 1.1088 1.1088 1.091 1.1059 1.1066 1.1053 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 18 13 13 18 1 1 2 8 8 8 9 9 19 7 7 10 7 7 7 11 11 21 8 8 13 9 9 9 17 17 23 6 6 8 5 5 10 12 12 16 10 10 10 26 26 27 13 13 14 11 11 11 30 30 31 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 34 18 33 33 2 12 12 9 19 20 19 20 20 10 12 12 11 21 22 21 22 22 13 15 15 17 23 24 23 24 24 8 14 14 10 16 16 16 25 25 26 27 28 27 28 28 14 29 29 30 31 32 31 32 32 4 5 5 108.6802 127.9211 117.7764 114.3024 122.9298 117.7183 119.3259 113.2515 110.3694 109.5763 107.675 109.1641 106.5704 120.3402 122.512 117.1207 112.1226 108.5114 110.0425 109.4715 109.5321 107.0215 119.9427 121.862 118.1953 112.5382 108.9046 109.6057 109.5631 109.5954 106.4468 122.4881 115.0205 122.49 117.4296 121.2138 121.3553 120.1778 118.9047 120.9168 112.3534 111.743 111.3765 106.8511 106.259 107.9485 118.891 120.0167 121.0916 110.8506 111.1309 111.4027 107.6897 107.8024 107.8013 123.3561 107.6772 128.9667 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 34 34 18 18 33 33 13 13 33 33 1 1 2 2 9 9 19 19 20 20 8 8 8 19 19 19 20 20 20 7 7 12 12 7 7 10 10 7 7 7 21 21 21 22 22 22 8 8 15 15 8 8 8 13 13 13 9 9 9 23 23 23 24 24 24 6 6 8 8 5 5 10 10 12 12 25 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 18 18 13 13 13 13 18 18 18 18 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 16 16 16 16 16 16 16 4 5 10 16 10 16 3 4 3 4 8 14 8 14 10 12 10 12 10 12 11 21 22 11 21 22 11 21 22 13 15 13 15 6 14 6 14 17 23 24 17 23 24 17 23 24 5 16 5 16 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 16 25 16 25 14 29 14 29 13 29 13 -0.0546 179.946 179.9036 0.3075 -0.2303 -179.8264 179.842 -0.1575 -0.028 -180.0275 -152.5502 27.8827 29.249 -150.3181 84.2984 -97.6519 -154.9026 23.1472 -37.843 140.2067 178.9913 57.9557 -58.836 56.6795 -64.3562 178.8521 -58.6377 -179.6733 63.5349 177.9021 -2.1572 -0.2502 179.6906 3.8413 -176.6237 -178.0497 1.4852 178.9159 -59.394 56.6888 -60.6037 61.0864 177.1692 56.453 178.1431 -65.7741 179.6639 -0.7406 -0.2789 179.3165 -1.3396 118.7563 -120.4211 178.6021 -61.302 59.5207 59.2639 -60.4585 179.3086 -62.0514 178.2262 57.9933 -178.5032 61.7744 -58.4585 177.833 -1.8462 -1.7341 178.5867 -179.8894 -0.1797 0.5304 -179.7599 0.6795 -179.027 -179.6478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:17,15,11,9,7,16,14,10,8,13,12,18,5,6,3,4,1,2/E:(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1O1OO1NNCC3CC3CC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s7;s8;s9;s6s8;s5s10;s12;s10;s13s14;s11;s3s4s5;s7;s7;s9;s9;s11;s11;s14;s15;s15;s15;s16;s17;s17;s17;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195294 0.000000 8.346801 8.566788 0.000000 6.837523 7.570201 2.255144 0.000000 6.292739 6.329042 2.255142 2.353152 0.000000 1.253513 1.253554 7.783909 6.562394 5.609415 0.000000 4.138021 2.472014 7.149380 6.785866 4.932463 2.884577 0.000000 3.576839 2.754653 5.948053 5.343730 3.693222 2.453369 1.507331 0.000000 4.684448 2.958316 7.759215 7.470398 5.615798 3.518475 1.530259 2.513887 0.000000 4.721964 4.143704 4.658334 4.399477 2.430220 3.725429 2.502373 1.389982 3.328937 0.000000 5.737939 3.710546 9.066594 8.930065 6.966421 4.607250 2.524459 3.867468 1.528511 4.660156 0.000000 2.306005 2.306052 6.371613 5.264532 4.187113 1.422631 2.508224 1.389889 3.335104 2.416000 4.686649 0.000000 4.929149 4.952916 3.614052 3.018994 1.397491 4.212220 3.785578 2.407429 4.553076 1.394882 5.968928 2.789761 0.000000 2.705036 3.560771 5.653209 4.180209 3.684968 2.426501 3.789475 2.407402 4.557583 2.789782 5.989638 1.394907 2.416015 0.000000 6.061924 5.098088 4.756108 5.175776 2.865294 4.957699 2.885981 2.504708 3.506367 1.496888 4.530964 3.786752 2.505298 4.286670 0.000000 4.099676 4.720881 4.264982 2.858871 2.406090 3.707837 4.287246 2.779924 5.057299 2.416071 6.535184 2.416113 1.394895 1.394964 3.787377 0.000000 6.661032 4.789440 9.865090 9.783266 7.866525 5.640932 3.878177 5.033549 2.520369 5.724633 1.520399 5.764589 6.947485 6.980430 5.533528 7.499756 0.000000 7.035213 7.407416 1.362160 1.223237 1.388209 6.544211 6.242717 4.912585 6.908969 3.752235 8.301812 5.153569 2.506996 4.331862 4.241266 2.937249 9.155113 0.000000 3.934565 2.028077 7.968119 7.478326 5.744066 2.742429 1.092794 2.213287 2.228098 3.351548 2.752812 2.808517 4.542511 4.158082 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13266 0.85890 0.98374 0.91733 1.36755 0.91458 1.04449 0.43685 0.19417 0.35539 1.13263 0.85889 0.98138 0.92495 1.00347 1.28850 1.04466 0.24041 0.37011 0.35946 1.13222 0.85955 0.94513 0.86472 1.02035 1.18815 1.28394 0.22780 0.40393 0.51333 1.13245 0.85924 0.97158 0.83917 1.26464 1.08627 1.06073 0.40281 0.25082 0.37412 1.15904 0.83121 0.82053 0.72574 0.96911 1.02209 1.16422 0.10683 0.20856 0.44412 1.15952 0.83049 0.89644 0.58693 1.00580 0.98535 0.98142 0.15049 0.09215 0.28317 1.17418 0.81406 0.71954 0.69339 0.88506 0.92713 0.89363 0.10176 0.20587 0.18989 1.17433 0.81373 0.75656 0.38292 0.93438 0.91050 0.76795 -0.10311 -0.09614 0.14318 1.17428 0.81419 0.72920 0.59787 0.88050 0.91229 0.87756 0.07915 0.17811 0.12952 1.17424 0.81381 0.74722 0.38813 0.91654 0.90344 0.82238 -0.05080 -0.02546 0.21211 1.17425 0.81426 0.72623 0.59303 0.87947 0.91061 0.88716 0.10070 0.16662 0.10759 1.17420 0.81378 0.75935 0.34650 0.84845 0.91402 0.88420 -0.03571 -0.08922 0.20081 1.17432 0.81384 0.76711 0.29433 0.86330 0.92338 0.81991 -0.08146 -0.08661 0.16215 1.17435 0.81393 0.75275 0.57917 0.91296 0.96082 0.75516 0.11412 0.17403 0.20778 1.17411 0.81425 0.72089 0.73225 0.94741 0.88562 0.93118 0.25933 0.15671 0.23470 1.17427 0.81400 0.74778 0.57040 0.96612 0.90350 0.79177 0.12306 0.04886 0.22815 1.17422 0.81433 0.72640 0.67172 0.91454 0.91690 0.89264 0.20810 0.21656 0.16817 1.17441 0.81433 0.80142 0.10444 0.85656 0.84695 0.80571 0.16383 0.09474 0.14979 0.51181 0.19403 0.52272 0.25689 0.51694 0.24664 0.51992 0.28790 0.51789 0.25804 0.52000 0.28723 0.51084 0.20301 0.51258 0.22032 0.51098 0.22598 0.51855 0.27169 0.50979 0.17744 0.51499 0.26554 0.51601 0.27776 0.51593 0.26372 0.49317 0.16703 0.47251 0.12304 -3.5890 5.9904 -0.8982 7.0408 -103.7442 -113.3813 -105.9700 2.0671 0.4917 -0.8045 3.9543 -5.6828 1.7285 2.0671 0.4917 -0.8045 -152.1037 5.3460 -6.0390 -42.4425 59.6568 0.7932 -8.4893 -12.6762 -5.3340 -6.0714 -4673.3857 -2036.1327 -314.7526 -301.0378 -66.8254 26.4190 0.1759 -30.7687 -5.2414 -1319.2400 -963.6618 -366.5237 22.4024 -25.1065 -47.9267 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 0 236.13939999999985 AuxInfo=1/0/N:17,15,11,9,7,16,14,10,8,13,12,18,5,6,3,4,1,2/E:(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1O1OO1NNCC3CC3CC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s7;s8;s9;s6s8;s5s10;s12;s10;s13s14;s11;s3s4s5;s7;s7;s9;s9;s11;s11;s14;s15;s15;s15;s16;s17;s17;s17;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275670 0.000000 8.453187 8.692609 0.000000 6.957951 7.683083 2.346205 0.000000 6.354173 6.455562 2.257929 2.381828 0.000000 1.294601 1.295730 7.886609 6.674655 5.686689 0.000000 4.248139 2.825711 7.185598 6.914848 4.995414 3.044564 0.000000 3.652188 2.942425 6.000373 5.465806 3.748532 2.550228 1.523937 0.000000 5.089699 3.176221 7.760869 7.630354 5.665443 3.803581 1.554760 2.571061 0.000000 4.787371 4.332444 4.648767 4.455509 2.436149 3.820894 2.560124 1.426668 3.373035 0.000000 6.082469 3.979633 9.102041 9.113269 7.059208 4.865809 2.571575 3.938672 1.544879 4.751340 0.000000 2.376169 2.396907 6.422942 5.348520 4.210614 1.479381 2.589872 1.429463 3.520951 2.436822 4.858295 0.000000 4.965244 5.068227 3.643159 3.047884 1.417190 4.269655 3.875201 2.476219 4.661649 1.433447 6.111548 2.793962 0.000000 2.745382 3.575327 5.751248 4.275985 3.733045 2.440105 3.895720 2.492121 4.774713 2.840174 6.193515 1.413188 2.425702 0.000000 6.179002 5.404671 4.618995 5.160812 2.806926 5.125750 3.000660 2.578146 3.526461 1.522555 4.639116 3.858430 2.536792 4.361199 0.000000 4.130874 4.775240 4.370494 2.933789 2.470971 3.743216 4.407238 2.883986 5.248915 2.486871 6.734249 2.436704 1.418856 1.397946 3.857310 0.000000 7.185728 4.969827 9.894700 10.001832 7.968580 5.967959 3.952684 5.139444 2.568653 5.827380 1.543727 5.997863 7.116309 7.257955 5.606991 7.753887 0.000000 7.121363 7.518109 1.411005 1.252879 1.385621 6.632036 6.317750 4.985515 6.983739 3.764897 8.410169 5.198147 2.518341 4.401316 4.171515 3.006475 9.279874 0.000000 3.734249 2.256509 8.064028 7.587203 5.839115 2.645362 1.101850 2.169190 2.161391 3.434173 2.757883 2.718441 4.614951 4.108975 4.032466 4.892321 4.205191 7.107872 0.000000 5.104464 3.853329 7.098777 7.118864 5.027410 3.989886 1.106392 2.162490 2.184207 2.723111 2.798618 3.400305 4.110721 4.580937 2.680438 4.875291 4.231277 6.387123 1.770175 0.000000 4.621912 2.595514 8.065097 7.674464 5.944182 3.363457 2.175038 2.790813 1.105492 3.750137 2.178841 3.324739 4.836438 4.527071 4.221992 5.169727 2.817070 7.172567 2.503476 3.087118 0.000000 5.822561 4.080655 7.130871 7.251483 5.184336 4.531342 2.197803 2.823219 1.109407 3.149105 2.182537 3.941816 4.397891 5.002622 2.979865 5.197084 2.786764 6.495269 3.086575 2.547390 1.780711 0.000000 5.700257 3.573060 9.791212 9.604219 7.659710 4.595497 2.798829 4.213192 2.173550 5.259172 1.108258 4.899377 6.582762 6.296377 5.362859 7.030582 2.181069 8.995151 2.527281 3.133974 2.508574 3.091741 0.000000 6.691514 4.750302 9.043140 9.273069 7.087944 5.492643 2.788882 4.221532 2.183934 4.842637 1.110006 5.325701 6.265468 6.639399 4.446686 7.047564 2.182789 8.468678 3.065041 2.557807 3.095449 2.554495 1.776776 0.000000 2.392752 3.810351 6.491317 4.721821 4.636315 2.595841 4.752665 3.466165 5.592477 3.932303 6.957737 2.164191 3.427274 1.092657 5.453686 2.172042 7.990496 5.094482 4.781859 5.503978 5.201730 5.915352 6.940168 7.482583 0.000000 6.313477 5.203266 5.689776 6.234785 3.897360 5.167459 2.514719 2.700361 2.878121 2.189472 3.741187 4.118410 3.469914 4.917528 1.097523 4.671829 4.736526 5.267148 3.549352 1.985294 3.773564 2.371661 4.511789 3.416749 5.988433 0.000000 6.740084 6.192670 4.315753 5.113820 2.804029 5.798107 3.737140 3.308519 4.477398 2.190497 5.457911 4.500279 2.867439 4.862388 1.108768 4.210219 6.503460 4.052742 4.663282 3.186153 5.236256 4.004175 6.128128 5.100812 5.933892 1.771848 0.000000 6.867914 6.017224 4.276665 5.087016 2.771324 5.788086 3.776643 3.313987 3.919762 2.185905 5.046585 4.498759 2.849471 4.862024 1.108763 4.201405 5.749819 4.020201 4.860795 3.584352 4.514258 3.107449 5.900749 4.920056 5.937339 1.765028 1.793434 0.000000 4.788129 5.707349 4.112256 2.199453 2.712275 4.611947 5.498075 3.974886 6.308451 3.471369 7.807803 3.433045 2.179943 2.172488 4.716506 1.090989 8.785580 2.702726 5.964674 5.941659 6.183631 6.205071 8.109902 8.125129 2.522765 5.619568 4.952581 4.940016 0.000000 6.917428 4.672028 10.162030 10.071357 8.201429 5.750780 4.278414 5.297179 2.827562 6.090674 2.195768 5.934314 7.270026 7.145579 6.095756 7.743772 1.105898 9.455130 4.440126 4.798864 2.625307 3.131656 2.544774 3.107516 7.772034 5.352497 7.076101 6.189011 8.738997 0.000000 7.764769 5.633561 9.446065 9.761475 7.674227 6.499860 4.278155 5.310761 2.841517 5.739992 2.199821 6.299478 6.989648 7.458146 5.309754 7.766457 1.106565 8.959990 4.774037 4.448096 3.198854 2.605922 3.108689 2.548873 8.269300 4.469542 6.209200 5.263232 8.760394 1.786392 0.000000 7.971739 5.732902 10.876998 11.043215 8.964585 6.799763 4.768323 6.073887 3.532629 6.790759 2.202324 6.932615 8.121401 8.238680 6.490514 8.772496 1.105341 10.295942 4.883565 4.919865 3.825132 3.809754 2.526730 2.531029 8.952055 5.541772 7.309906 6.673095 9.819667 1.786685 1.787212 0.000000 7.016064 6.856510 2.272404 3.218376 1.021516 6.225870 5.016307 4.002129 5.589231 2.580022 6.873456 4.755365 2.097910 4.522107 2.347466 3.375209 7.732732 2.031869 5.956134 4.870733 6.020845 4.978818 7.573218 6.776841 5.498306 3.425702 2.188797 2.145006 3.724449 8.077721 7.338895 8.686242 0.000000 9.071553 9.464936 0.991072 2.419710 3.118064 8.598443 8.101876 6.859248 8.686645 5.548364 10.054130 7.159837 4.434141 6.351159 5.601398 4.953253 10.833483 1.966962 8.950668 8.048004 8.938735 8.066635 10.728338 10.020090 6.980994 6.676709 5.287645 5.250564 4.496167 11.063978 10.381555 11.829032 3.254041 0.000000 0.5855905 0.2235200 0.1683536 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= 202 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8639 LenP2D= 27999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.97D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -875.552517000405 -875.739364702339 -0.186847701934 -875.966589731368 -0.227225029028 -874.634645383170 1.331944348198 -875.955573908448 -1.320928525278 -876.077061728166 -0.121487819718 -876.064321856956 0.012739871210 -876.102052278784 -0.037730421828 -876.105203175470 -0.003150896686 -876.105345258801 -0.000142083331 -876.105355999948 -0.000010741147 -876.105361180184 -0.000005180236 -876.105219814542 0.000141365642 -876.105219990361 -0.000000175819 -876.105218266471 0.000001723890 -876.105220257296 -0.000001990824 -876.105220355171 -0.000000097876 -876.105220356815 -0.000000001643 -876.105220356882 -0.000000000067 -876.105220356894 -0.000000000012 -876.105220356910 -0.000000000016 -876.105220357 21 8.734617985369e+02 -4.711165605097e+03 1.629602171869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41201807e+00 2.35679309e+00 -3.53391798e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009533526 -0.052505309 0.014162033 0.051877334 0.007229266 -0.006540313 -0.005832026 0.037337171 -0.008563800 -0.010433609 -0.047195838 0.013880304 -0.009509052 0.012937301 -0.003270178 -0.008577892 0.003368806 0.000118589 -0.009129253 0.027582399 -0.023153711 0.030972969 0.006592466 -0.015139749 0.009763734 -0.005539068 -0.004523228 0.002386585 0.018064282 0.000232706 -0.000405071 -0.000847826 0.003306676 -0.021983392 -0.001276442 0.005238137 -0.021639545 -0.008514347 0.006262259 -0.012771874 -0.008069761 0.004699303 -0.002621844 0.010691979 0.002356187 0.008260499 -0.027824212 0.005493869 0.005075218 0.002760405 0.000716951 0.019700967 0.009692442 -0.005487131 0.004419169 -0.010836947 0.011034250 -0.008248324 0.012963389 0.001499352 0.001578551 -0.005903577 0.003257158 -0.006478740 0.005285312 0.002396472 0.002646609 -0.005289219 -0.004212099 -0.001971771 0.004659872 -0.007100638 0.005032176 -0.003948529 0.000145627 0.006620848 -0.001887917 -0.002162696 -0.000380338 0.004843246 -0.007339768 -0.009298200 0.003569297 0.001856134 -0.009776969 0.004941738 0.000331839 0.001622397 -0.004205181 0.005460726 -0.003617253 0.005280916 0.004293253 0.006880231 0.003896778 0.000488520 0.000259382 0.006881499 -0.001696852 -0.004887989 -0.004734393 0.001959819 0.052505309 0.013144901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.137563822313 -876.137694353413 -0.000130531099 -876.137685131183 0.000009222229 -876.137695491804 -0.000010360621 -876.137778236877 -0.000082745073 -876.137776796436 0.000001440441 -876.137778576041 -0.000001779605 -876.137778552492 0.000000023549 -876.137778807483 -0.000000254991 -876.137778822372 -0.000000014888 -876.137778822955 -0.000000000583 -876.137778823035 -0.000000000080 -876.137778823037 -0.000000000003 -876.137778823065 -0.000000000028 -876.137778823 14 8.720655623243e+02 -4.653513529692e+03 1.601591501630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828510 -18.793162 -18.792052 -18.779884 -14.203545 -14.075069 -10.081700 -9.985607 -9.969586 -9.951390 -9.947543 -9.932415 -9.924291 -9.924121 -9.908614 -9.895701 -9.893153 -9.882280 -1.100791 -1.041931 -0.958362 -0.944010 -0.904162 -0.816375 -0.750678 -0.741449 -0.713114 -0.678595 -0.661545 -0.642652 -0.601206 -0.586773 -0.555108 -0.534540 -0.530409 -0.520524 -0.485424 -0.481144 -0.467134 -0.450757 -0.438186 -0.433294 -0.428498 -0.410760 -0.408589 -0.402910 -0.391749 -0.388578 -0.381131 -0.370301 -0.363401 -0.359744 -0.353358 -0.341148 -0.329952 -0.313374 -0.307544 -0.296041 -0.290301 -0.287654 -0.282587 -0.259546 -0.257799 -0.248810 -0.239832 -0.235325 -0.219744 -0.129128 -0.062575 -0.059801 -0.016384 0.017309 0.038216 0.061037 0.072939 0.079408 0.081210 0.096292 0.100085 0.113031 0.114970 0.120326 0.124350 0.126766 0.146272 0.157876 0.159338 0.162298 0.167329 0.169517 0.178538 0.181074 0.184205 0.193021 0.197968 0.202149 0.211227 0.223942 0.227904 0.233635 0.239877 0.247851 0.252421 0.262494 0.269044 0.274464 0.275522 0.277524 0.299556 0.307423 0.311887 0.321257 0.327542 0.335222 0.345830 0.348203 0.350741 0.361997 0.367020 0.367933 0.378346 0.382260 0.391265 0.401909 0.413858 0.424427 0.435854 0.447673 0.456361 0.468596 0.480840 0.492564 0.503196 0.521817 0.528428 0.532231 0.540292 0.559278 0.567934 0.572303 0.592755 0.611303 0.622870 0.629830 0.633665 0.642386 0.654459 0.682379 0.700906 0.711956 0.726141 0.741734 0.769347 0.793552 0.795050 0.820579 0.850335 0.851903 0.879313 0.884439 0.888714 0.904791 0.911017 0.939735 0.947877 0.963863 0.987986 1.016263 1.023147 1.046122 1.055841 1.074914 1.082064 1.096741 1.104570 1.125675 1.128391 1.141914 1.156708 1.187316 1.209561 1.226037 1.256664 1.277666 1.305507 1.345272 1.384818 1.408416 1.436280 1.449726 1.581803 1.601533 1.684540 1.728464 22.290775 22.348413 22.529643 22.558720 22.571194 22.610446 22.618207 22.654897 22.668621 22.673898 22.718399 22.790976 31.346179 31.465215 41.434410 41.464103 41.505970 41.549965 29.116599 29.116673 29.116880 29.117363 22.047062 22.044299 15.959233 15.955651 15.953475 15.955158 15.954714 15.953403 15.953312 15.955353 15.956194 15.958065 15.958811 15.957646 2.488746 2.437320 2.815404 2.819360 2.029394 1.605795 1.736609 1.518491 1.479129 1.623912 1.723937 1.488418 1.918514 1.505227 1.647406 1.565469 1.965691 1.246015 1.522609 2.198521 1.608313 1.793660 1.404384 1.920376 2.349371 1.220635 1.064969 1.382632 1.312941 1.428021 1.078800 2.214017 1.279629 1.332419 1.239610 1.287987 1.322228 1.358381 1.291869 1.484595 2.072174 1.404448 1.076587 2.412565 2.460220 2.323611 1.350764 2.131440 2.060278 2.540924 2.078999 1.506920 2.232315 1.645619 1.384110 2.627648 1.769535 0.994468 1.527603 1.299331 2.363611 1.543217 1.219583 1.116138 1.368391 1.283212 1.622079 1.154812 1.704415 1.394537 1.544799 1.615688 1.252254 1.372597 1.478602 1.514872 1.661720 2.158604 1.383587 1.862411 1.643152 1.291442 1.685679 1.732210 1.751838 1.471398 1.529608 1.481056 1.489366 1.349685 1.319304 2.082905 1.627350 2.216446 1.393739 2.144437 1.701754 1.592425 1.627020 1.665638 1.832293 1.912537 1.663240 2.342603 2.146977 2.092833 1.896472 2.155417 2.168242 1.826900 1.965227 2.231271 3.099120 2.463183 2.465900 2.203416 2.161200 2.192892 2.058745 2.097366 2.639188 2.307168 3.039138 2.756952 2.354853 2.373149 2.436723 2.117344 2.388356 2.465198 2.311110 2.304989 2.537956 2.339812 2.586085 2.508177 2.514782 2.488324 2.551639 2.705617 2.859000 2.866473 2.789478 2.766694 2.818634 3.039798 2.745561 2.940788 2.866583 2.784316 2.508559 2.699170 2.847437 2.701048 2.851372 2.774441 2.657712 2.940646 2.698023 2.804884 2.723067 2.917218 2.786438 2.707479 3.106961 2.990016 2.843746 3.583638 3.162687 2.847117 3.644417 3.104232 4.797753 4.747115 5.018034 5.316311 57.409215 57.395720 57.416077 57.407067 57.414022 57.396321 57.403826 57.397969 57.380941 57.381487 57.398441 57.388115 80.067157 80.072414 105.853530 105.851103 105.844053 105.839516 8.720655623243D+02 PT4108.600S 2017-07-16T04:38:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.205653 -0.204462 -0.439109 -0.241849 -0.451442 0.028247 -0.604507 0.315691 -0.372655 0.098377 -0.359941 0.183609 0.349742 -0.445063 -0.856449 -0.367913 -0.703572 0.187828 0.294160 0.220389 0.236422 0.192182 0.224075 0.192763 0.286152 0.267099 0.263042 0.209761 0.312768 0.219468 0.206227 0.220358 0.339800 0.404454 0.00000 -14.07507 -10.08170 -9.98561 -9.96959 -9.95139 -9.94754 -9.93242 -9.92429 -9.92412 -9.90861 -9.89570 -9.89315 -9.88228 -1.10079 -1.04193 -0.95836 -0.94401 -0.90416 -0.81637 -0.75068 -0.74145 -0.71311 -0.67860 -0.66155 -0.64265 -0.60121 -0.58677 -0.55511 -0.53454 -0.53041 -0.52052 -0.48542 -0.48114 -0.46713 -0.45076 -0.43819 -0.43329 -0.42850 -0.41076 -0.40859 -0.40291 -0.39175 -0.38858 -0.38113 -0.37030 -0.36340 -0.35974 -0.35336 -0.34115 -0.32995 -0.31337 -0.30754 -0.29604 -0.29030 -0.28765 -0.28259 -0.25955 -0.25780 -0.24881 -0.23983 -0.23532 -0.21974 -0.12913 -0.06258 -0.05980 -0.01638 0.01731 0.03822 0.06104 0.07294 0.07941 0.08121 0.09629 0.10008 0.11303 0.11497 0.12033 0.12435 0.12677 0.14627 0.15788 0.15934 0.16230 0.16733 0.16952 0.17854 0.18107 0.18421 0.19302 0.19797 0.20215 0.21123 0.22394 0.22790 0.23364 0.23988 0.24785 0.25242 0.26249 0.26904 0.27446 0.27552 0.27752 0.29956 0.30742 0.31189 0.32126 0.32754 0.33522 0.34583 0.34820 0.35074 0.36200 0.36702 0.36793 0.37835 0.38226 0.39126 0.40191 0.41386 0.42443 0.43585 0.44767 0.45636 0.46860 0.48084 0.49256 0.50320 0.52182 0.52843 0.53223 0.54029 0.55928 0.56793 0.57230 0.59276 0.61130 0.62287 0.62983 0.63366 0.64239 0.65446 0.68238 0.70091 0.71196 0.72614 0.74173 0.76935 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6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85883 0.99063 0.93114 1.34379 0.89519 1.04681 0.44152 0.19980 0.36550 1.13275 0.85884 0.98880 0.93562 0.96475 1.29261 1.03176 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0.81428 0.71735 0.76241 0.94845 0.87287 0.91965 0.30669 0.15555 0.20245 1.17431 0.81404 0.74739 0.58624 0.96368 0.89294 0.78422 0.13209 0.06050 0.23001 1.17426 0.81436 0.72475 0.68641 0.90771 0.90623 0.88647 0.21043 0.21243 0.17510 1.17451 0.81433 0.80227 0.13738 0.84788 0.83071 0.78952 0.16147 0.08122 0.15701 0.51034 0.23777 0.51482 0.27874 0.51135 0.24797 0.51538 0.29520 0.51325 0.27434 0.51439 0.29920 0.50725 0.21169 0.51137 0.21999 0.50696 0.25334 0.50692 0.25706 0.50470 0.18670 0.51044 0.27079 0.51113 0.28288 0.51116 0.27043 0.48861 0.14333 0.47150 0.12958 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.205971 -0.212066 -0.459310 -0.255334 -0.453315 0.001893 -0.587319 0.357561 -0.350192 0.076591 -0.347289 0.181547 0.366866 -0.391440 -0.873848 -0.385411 -0.698152 0.203716 0.251895 0.206449 0.240685 0.189418 0.212414 0.186413 0.281059 0.268647 0.239704 0.236022 0.308600 0.218777 0.205992 0.218412 0.368064 0.398924 0.00000 -1.18225017e+00 2.41087026e+00 -2.87779704e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0050 6.1278 -0.7315 6.8640 -105.7727 -114.1505 -107.1710 1.9872 -0.8793 -2.4914 3.2587 -5.1191 1.8604 1.9872 -0.8793 -2.4914 -125.7765 18.0107 -2.5129 -42.8450 66.2980 -5.8166 -7.0239 -8.6361 4.7962 -4.9728 -4891.9753 -2284.6971 -294.5299 -336.3827 -90.3425 25.0369 -66.3251 -47.9129 -31.0422 -1365.7230 -979.9045 -399.0823 23.2570 -22.6465 -49.5922 0 -876.1377788 2.739E-9 3.836E-5 2.4227421,-3.8059257,1.3831836,1.4774612,-0.6537243,-1.8522677 C01 [X(C12H16N2O4)] -1.1822502 2.4108703 -0.2877797 @ -0.000069231 -0.000022014 -0.000020057 0.000096148 0.000061175 0.000007896 -0.000056637 0.000131116 -0.000016600 0.000042216 -0.000042158 0.000025212 0.000006145 0.000016806 0.000044475 -0.000042029 -0.000047150 0.000048750 -0.000040111 -0.000011704 0.000009910 0.000120685 -0.000103065 0.000006303 0.000031012 0.000014857 0.000028499 -0.000025625 0.000070084 -0.000004593 0.000014161 0.000000299 -0.000000896 0.000029995 0.000031907 -0.000034140 0.000011854 0.000036770 -0.000058576 -0.000085483 0.000010570 -0.000012666 0.000002729 0.000040845 -0.000021788 -0.000001685 -0.000031868 0.000014795 0.000001850 -0.000012115 -0.000001164 0.000058159 -0.000139154 -0.000051167 -0.000005630 -0.000024349 0.000037930 0.000007458 0.000039738 -0.000049048 -0.000008813 -0.000023318 -0.000002758 -0.000000705 -0.000021816 -0.000000620 0.000009680 -0.000000089 -0.000002170 -0.000009600 0.000012037 -0.000017088 0.000010981 -0.000023592 -0.000002915 -0.000052213 0.000016132 -0.000021776 -0.000008260 0.000009914 -0.000000359 -0.000027088 -0.000010262 0.000052662 -0.000028440 -0.000008014 0.000000492 -0.000001049 -0.000005588 0.000013344 -0.000006860 0.000003185 0.000005417 0.000019224 0.000003928 0.000000009 0.000016135 0.000024383 0.000011372 -0.000008973 0.000002510 0.000011314 236.13939999999985 AuxInfo=1/0/N:17,15,11,9,7,16,14,10,8,13,12,18,5,6,3,4,1,2/E:(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1O1OO1NNCC3CC3CC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s7;s8;s9;s6s8;s5s10;s12;s10;s13s14;s11;s3s4s5;s7;s7;s9;s9;s11;s11;s14;s15;s15;s15;s16;s17;s17;s17;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000131700 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:17,15,11,9,7,16,14,10,8,13,12,18,5,6,3,4,1,2/E:(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1O1OO1NNCC3CC3CC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s7;s8;s9;s6s8;s5s10;s12;s10;s13s14;s11;s3s4s5;s7;s7;s9;s9;s11;s11;s14;s15;s15;s15;s16;s17;s17;s17;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21846.inp" -scrdir="/scratch/" chk=000131700-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 000131700 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000134 0.000042 0.033306 0.011245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.876986e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.7186829307 212 496 212 67 67 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 34 34 34 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 0 236.13939999999985 AuxInfo=1/0/N:17,15,11,9,7,16,14,10,8,13,12,18,5,6,3,4,1,2/E:(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1O1OO1NNCC3CC3CC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s7;s8;s9;s6s8;s5s10;s12;s10;s13s14;s11;s3s4s5;s7;s7;s9;s9;s11;s11;s14;s15;s15;s15;s16;s17;s17;s17;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275670 0.000000 8.453187 8.692610 0.000000 6.957951 7.683083 2.346205 0.000000 6.354173 6.455562 2.257930 2.381827 0.000000 1.294601 1.295730 7.886610 6.674655 5.686688 0.000000 4.248139 2.825712 7.185598 6.914848 4.995413 3.044565 0.000000 3.652189 2.942426 6.000373 5.465805 3.748531 2.550229 1.523937 0.000000 5.089698 3.176221 7.760869 7.630353 5.665442 3.803580 1.554759 2.571061 0.000000 4.787371 4.332444 4.648768 4.455509 2.436149 3.820894 2.560124 1.426667 3.373034 0.000000 6.082469 3.979633 9.102041 9.113269 7.059207 4.865809 2.571575 3.938672 1.544879 4.751340 0.000000 2.376169 2.396907 6.422943 5.348520 4.210613 1.479381 2.589872 1.429463 3.520950 2.436823 4.858294 0.000000 4.965244 5.068227 3.643159 3.047883 1.417189 4.269656 3.875202 2.476219 4.661649 1.433447 6.111548 2.793963 0.000000 2.745382 3.575327 5.751248 4.275986 3.733044 2.440105 3.895720 2.492120 4.774712 2.840174 6.193514 1.413188 2.425702 0.000000 6.179002 5.404672 4.618995 5.160812 2.806926 5.125750 3.000660 2.578145 3.526460 1.522555 4.639116 3.858431 2.536792 4.361198 0.000000 4.130874 4.775240 4.370495 2.933789 2.470970 3.743216 4.407238 2.883986 5.248914 2.486871 6.734248 2.436704 1.418857 1.397946 3.857311 0.000000 7.185729 4.969828 9.894700 10.001832 7.968580 5.967959 3.952684 5.139444 2.568653 5.827380 1.543727 5.997863 7.116310 7.257954 5.606991 7.753887 0.000000 7.121362 7.518109 1.411006 1.252878 1.385621 6.632036 6.317749 4.985514 6.983738 3.764897 8.410169 5.198147 2.518340 4.401316 4.171515 3.006475 9.279873 0.000000 3.734250 2.256509 8.064028 7.587204 5.839114 2.645362 1.101850 2.169190 2.161391 3.434173 2.757882 2.718442 4.614952 4.108975 4.032466 4.892321 4.205191 7.107872 0.000000 5.104465 3.853329 7.098776 7.118864 5.027410 3.989886 1.106392 2.162490 2.184207 2.723111 2.798618 3.400305 4.110722 4.580937 2.680438 4.875290 4.231278 6.387123 1.770176 0.000000 4.621912 2.595514 8.065097 7.674464 5.944181 3.363457 2.175038 2.790813 1.105492 3.750136 2.178841 3.324738 4.836438 4.527070 4.221991 5.169727 2.817070 7.172567 2.503476 3.087117 0.000000 5.822561 4.080655 7.130871 7.251483 5.184336 4.531342 2.197803 2.823219 1.109408 3.149105 2.182537 3.941815 4.397891 5.002621 2.979865 5.197084 2.786765 6.495268 3.086575 2.547390 1.780711 0.000000 5.700257 3.573060 9.791212 9.604219 7.659709 4.595497 2.798829 4.213192 2.173550 5.259172 1.108258 4.899376 6.582762 6.296376 5.362858 7.030582 2.181070 8.995150 2.527280 3.133974 2.508574 3.091741 0.000000 6.691515 4.750303 9.043141 9.273070 7.087944 5.492643 2.788882 4.221533 2.183935 4.842637 1.110006 5.325701 6.265468 6.639398 4.446685 7.047564 2.182790 8.468678 3.065040 2.557806 3.095449 2.554496 1.776776 0.000000 2.392752 3.810351 6.491317 4.721821 4.636315 2.595842 4.752666 3.466165 5.592477 3.932304 6.957737 2.164192 3.427274 1.092658 5.453686 2.172042 7.990496 5.094482 4.781860 5.503979 5.201730 5.915352 6.940168 7.482584 0.000000 6.313477 5.203266 5.689776 6.234786 3.897361 5.167460 2.514719 2.700361 2.878121 2.189472 3.741186 4.118410 3.469915 4.917528 1.097524 4.671830 4.736526 5.267148 3.549352 1.985293 3.773563 2.371661 4.511788 3.416749 5.988434 0.000000 6.740084 6.192670 4.315753 5.113820 2.804029 5.798107 3.737140 3.308518 4.477398 2.190497 5.457911 4.500279 2.867439 4.862387 1.108768 4.210219 6.503460 4.052742 4.663282 3.186153 5.236255 4.004175 6.128127 5.100812 5.933892 1.771849 0.000000 6.867914 6.017224 4.276665 5.087016 2.771323 5.788086 3.776642 3.313987 3.919762 2.185904 5.046585 4.498759 2.849471 4.862024 1.108763 4.201405 5.749819 4.020201 4.860795 3.584352 4.514258 3.107449 5.900749 4.920056 5.937340 1.765028 1.793434 0.000000 4.788129 5.707349 4.112256 2.199454 2.712275 4.611947 5.498075 3.974885 6.308451 3.471369 7.807803 3.433045 2.179943 2.172488 4.716506 1.090989 8.785580 2.702726 5.964674 5.941659 6.183630 6.205071 8.109902 8.125129 2.522764 5.619568 4.952581 4.940016 0.000000 6.917428 4.672028 10.162030 10.071357 8.201429 5.750779 4.278414 5.297179 2.827563 6.090674 2.195769 5.934313 7.270026 7.145578 6.095756 7.743771 1.105898 9.455129 4.440126 4.798864 2.625307 3.131656 2.544775 3.107517 7.772034 5.352497 7.076101 6.189011 8.738997 0.000000 7.764769 5.633561 9.446065 9.761475 7.674226 6.499860 4.278154 5.310761 2.841518 5.739992 2.199821 6.299477 6.989648 7.458145 5.309753 7.766457 1.106565 8.959989 4.774037 4.448096 3.198854 2.605922 3.108690 2.548873 8.269301 4.469541 6.209200 5.263231 8.760394 1.786393 0.000000 7.971740 5.732903 10.876999 11.043215 8.964585 6.799763 4.768324 6.073888 3.532630 6.790759 2.202324 6.932615 8.121402 8.238680 6.490515 8.772497 1.105341 10.295943 4.883565 4.919865 3.825132 3.809755 2.526730 2.531030 8.952056 5.541772 7.309907 6.673095 9.819667 1.786686 1.787213 0.000000 7.016064 6.856510 2.272405 3.218376 1.021516 6.225870 5.016306 4.002128 5.589230 2.580021 6.873456 4.755365 2.097909 4.522106 2.347466 3.375209 7.732732 2.031870 5.956133 4.870732 6.020844 4.978818 7.573218 6.776841 5.498305 3.425702 2.188797 2.145005 3.724449 8.077721 7.338894 8.686242 0.000000 9.071553 9.464936 0.991072 2.419710 3.118065 8.598443 8.101876 6.859247 8.686644 5.548364 10.054130 7.159838 4.434140 6.351159 5.601398 4.953253 10.833482 1.966962 8.950668 8.048003 8.938734 8.066635 10.728337 10.020089 6.980994 6.676709 5.287645 5.250563 4.496168 11.063977 10.381555 11.829032 3.254041 0.000000 C12H16N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:17,15,11,9,7,16,14,10,8,13,12,18,5,6,3,4,1,2/E:(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1O1OO1NNCC3CC3CC3C3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;s7;s8;s9;s6s8;s5s10;s12;s10;s13s14;s11;s3s4s5;s7;s7;s9;s9;s11;s11;s14;s15;s15;s15;s16;s17;s17;s17;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5855905 0.2235200 0.1683536 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= 9870 NPrTT= 50512 LenC2= 8639 LenP2D= 27999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.97D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -875.585374686263 -875.764062894197 -0.178688207933 -875.982135870439 -0.218072976242 -872.612421377333 3.369714493106 -875.648528749023 -3.036107371690 -876.099383646834 -0.450854897811 -876.108518285727 -0.009134638893 -876.131177210920 -0.022658925192 -876.136520529584 -0.005343318664 -876.137604725371 -0.001084195787 -876.137623484348 -0.000018758977 -876.137771543792 -0.000148059445 -876.137769755525 0.000001788267 -876.137771786094 -0.000002030569 -876.137772088601 -0.000000302507 -876.137772244186 -0.000000155585 -876.137772267074 -0.000000022888 -876.137772268532 -0.000000001458 -876.137772268546 -0.000000000014 -876.137772268574 -0.000000000028 -876.137772268590 -0.000000000015 -876.137772269 21 8.720656490453e+02 -4.653513737566e+03 1.601591633322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736119. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 6.64D+02 1.54D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 4.30D+02 6.43D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 1.21D+00 1.23D-01. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 6.23D-04 2.37D-03. 65 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 9.26D-08 3.08D-05. 14 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 1.27D-11 5.52D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 2.55D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.566 16.012 185.566 6.474 -7.443 92.993 463.778 32.170 405.527 12.646 -17.431 156.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2320S 2017-07-16T04:47:56.000+02:00 -18.82851 -18.79316 -18.79205 -18.77988 -14.20354 -14.07507 -10.08170 -9.98560 -9.96958 -9.95138 -9.94754 -9.93241 -9.92429 -9.92412 -9.90861 -9.89570 -9.89315 -9.88228 -1.10079 -1.04193 -0.95836 -0.94401 -0.90416 -0.81638 -0.75068 -0.74145 -0.71311 -0.67860 -0.66154 -0.64265 -0.60120 -0.58677 -0.55511 -0.53454 -0.53041 -0.52052 -0.48542 -0.48114 -0.46713 -0.45076 -0.43819 -0.43329 -0.42850 -0.41076 -0.40859 -0.40291 -0.39175 -0.38858 -0.38113 -0.37030 -0.36340 -0.35974 -0.35335 -0.34115 -0.32995 -0.31337 -0.30754 -0.29604 -0.29030 -0.28765 -0.28259 -0.25955 -0.25780 -0.24881 -0.23983 -0.23532 -0.21974 -0.12913 -0.06257 -0.05980 -0.01638 0.01731 0.03822 0.06104 0.07294 0.07941 0.08121 0.09629 0.10008 0.11304 0.11497 0.12033 0.12435 0.12677 0.14627 0.15787 0.15934 0.16230 0.16733 0.16952 0.17854 0.18107 0.18421 0.19302 0.19797 0.20215 0.21123 0.22394 0.22790 0.23364 0.23988 0.24785 0.25242 0.26250 0.26904 0.27447 0.27553 0.27754 0.29956 0.30743 0.31189 0.32126 0.32754 0.33523 0.34583 0.34821 0.35075 0.36199 0.36703 0.36795 0.37837 0.38227 0.39127 0.40192 0.41386 0.42444 0.43586 0.44768 0.45636 0.46861 0.48085 0.49257 0.50320 0.52182 0.52843 0.53224 0.54030 0.55928 0.56794 0.57230 0.59276 0.61131 0.62288 0.62983 0.63367 0.64239 0.65446 0.68239 0.70091 0.71196 0.72614 0.74174 0.76934 0.79355 0.79506 0.82058 0.85034 0.85190 0.87931 0.88444 0.88872 0.90479 0.91102 0.93974 0.94788 0.96387 0.98799 1.01627 1.02315 1.04612 1.05585 1.07492 1.08207 1.09674 1.10457 1.12569 1.12839 1.14192 1.15671 1.18732 1.20955 1.22603 1.25667 1.27766 1.30551 1.34527 1.38483 1.40842 1.43628 1.44973 1.58180 1.60153 1.68454 1.72847 22.29078 22.34842 22.52965 22.55872 22.57120 22.61045 22.61821 22.65490 22.66862 22.67390 22.71840 22.79098 31.34618 31.46522 41.43441 41.46410 41.50597 41.54997 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.205969 -0.212073 -0.459309 -0.255327 -0.453267 0.001887 -0.587315 0.357668 -0.350224 0.076484 -0.347326 0.181574 0.366871 -0.391457 -0.873833 -0.385435 -0.698143 0.203694 0.251875 0.206462 0.240719 0.189400 0.212424 0.186426 0.281058 0.268645 0.239709 0.236023 0.308599 0.218775 0.205992 0.218411 0.368058 0.398925 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 18 O O O O N N C C C C C C C C C C C C -0.205969 -0.212073 -0.060384 -0.255327 -0.085210 0.001887 -0.128978 0.357668 0.079895 0.076484 0.051524 0.181574 0.366871 -0.110400 -0.129457 -0.076835 -0.054966 0.203694 0.00000 -1.13037647e+00 -2.42983598e+00 3.33181487e-01 2.47565734e+02 1.60122538e+01 1.85565715e+02 6.47406810e+00 -7.44348072e+00 9.29925851e+01 -7.4489 -0.0004 0.0002 0.0003 1.1600 4.8749 36.8899 40.6797 54.1125 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8081 40.6634 54.1081 58.6207 72.6214 85.2476 119.8917 131.8459 146.5155 170.8530 195.3704 216.4535 243.7668 249.7257 269.0497 271.4398 312.8037 333.7331 391.6140 400.3946 416.3524 456.9370 498.4705 503.8407 522.1247 559.3009 584.4888 608.1118 647.8519 666.3364 690.1974 714.4590 730.7391 737.3405 756.1832 786.2308 794.9195 854.7088 860.7722 898.1487 908.7319 934.9784 965.5101 989.1298 1006.5043 1038.0143 1052.1809 1066.9424 1086.8804 1104.2795 1121.1977 1162.6042 1194.8141 1204.2197 1212.5286 1226.4171 1257.4862 1269.1173 1279.6621 1290.8051 1302.7256 1324.2440 1345.2770 1351.2569 1381.1519 1391.3598 1400.1889 1431.3632 1442.2106 1466.3933 1469.7572 1475.7235 1479.4361 1487.2411 1491.0680 1509.3454 1531.6744 1593.4401 1600.2086 1688.1264 2961.0569 2963.5380 2974.0375 2977.3337 3000.5549 3014.6530 3026.4794 3049.8104 3070.3592 3075.0765 3079.4697 3133.1559 3179.0211 3198.1014 3551.7192 3588.3382 4.5025 5.0153 5.7071 10.0828 4.5692 1.7458 4.3398 5.5402 2.4331 3.1367 1.2823 4.2844 1.1304 3.8567 6.1423 6.7486 5.5793 4.7803 3.0360 5.6817 2.4438 4.8156 1.6640 1.6970 5.0370 4.9715 4.5787 4.6822 2.6420 2.2124 6.3205 3.3324 1.6400 2.3460 5.2128 1.2800 6.4776 2.5507 1.5226 1.8614 2.6955 1.5869 3.0788 1.3230 3.6240 1.5370 1.9459 2.5631 1.6416 2.1778 2.0638 3.2571 1.5006 2.2770 4.3812 1.7294 1.3121 1.9168 1.2315 1.0774 2.4769 1.3905 2.3327 2.9388 5.1826 1.2146 1.2765 3.7437 2.3855 1.0808 1.1770 1.0733 1.0501 1.0731 1.1661 1.1555 1.9289 5.0793 6.1788 7.2440 1.0435 1.0603 1.0388 1.0619 1.0673 1.0953 1.0981 1.0962 1.0997 1.0993 1.0987 1.0902 1.0896 1.0968 1.0754 1.0653 0.0036 0.0049 0.0098 0.0204 0.0142 0.0075 0.0368 0.0567 0.0308 0.0539 0.0288 0.1183 0.0396 0.1417 0.2620 0.2930 0.3216 0.3137 0.2743 0.5367 0.2496 0.5924 0.2436 0.2538 0.8090 0.9163 0.9216 1.0202 0.6533 0.5788 1.7740 1.0022 0.5159 0.7515 1.7562 0.4662 2.4116 1.0978 0.6647 0.8847 1.3115 0.8173 1.6910 0.7627 2.1630 0.9757 1.2692 1.7191 1.1426 1.5647 1.5286 2.5939 1.2621 1.9455 3.7951 1.5325 1.2224 1.8190 1.1881 1.0577 2.4767 1.4367 2.4874 3.1616 5.8248 1.3853 1.4745 4.5191 2.9234 1.3692 1.4980 1.3771 1.3541 1.3985 1.5275 1.5509 2.6662 7.5984 9.3219 12.1629 5.3904 5.4863 5.4137 5.5463 5.6615 5.8647 5.9258 6.0076 6.1079 6.1245 6.1390 6.3054 6.4878 6.6097 7.9925 8.0819 0.3076 1.4980 0.1446 1.1290 1.8471 0.0593 0.3753 0.8600 0.6275 0.7349 2.3620 1.2058 0.0775 3.0093 0.6920 3.1131 0.4647 4.7447 3.8820 9.3517 0.4691 19.2331 110.2577 94.1070 11.9611 7.9002 4.4422 4.2039 9.6205 6.4904 12.2654 51.4155 2.8276 13.6469 9.0198 0.5734 30.1353 18.0161 53.4471 3.8553 5.5310 17.7984 125.1027 3.5755 2.5630 2.2583 152.9822 7.0039 210.3761 55.7158 143.9082 1.6797 15.1790 2.7823 332.9411 104.1319 3.9924 9.1418 9.3701 6.5014 54.9351 1.7084 52.5570 60.3709 46.6525 14.1765 14.4278 129.3252 1.9777 5.1686 46.1856 18.4579 17.3120 23.1217 41.3879 69.6122 378.1099 35.4147 227.2500 323.9977 23.5232 30.2766 27.3869 40.0001 28.8566 11.1592 15.8452 8.0327 41.5498 49.4845 45.9721 10.2012 3.1476 4.6413 48.8089 105.5576 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.06 -0.05 0.02 -0.08 0.05 -0.09 0.08 0.09 -0.05 0.09 0.15 -0.05 0.01 -0.04 0.01 -0.07 -0.01 -0.04 -0.07 -0.02 -0.02 -0.06 -0.06 0.06 -0.01 0.01 -0.03 -0.05 -0.10 0.09 0.11 0.07 0.00 -0.05 -0.04 -0.03 -0.02 -0.06 0.01 -0.03 -0.05 -0.05 -0.06 -0.15 -0.01 -0.01 -0.04 0.22 0.19 0.11 -0.06 0.06 0.07 -0.08 -0.08 0.06 -0.09 -0.11 -0.06 0.04 0.00 0.02 0.14 -0.06 -0.02 -0.01 0.16 0.12 0.11 0.08 0.06 0.03 -0.03 -0.03 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