Gaussian 09 GINC-KIMIK2032 CBGUSER 000102808 EM64L-G09RevD.01 26-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 246.15409999999986 0 1 AuxInfo=1/0/N:11,12,18,19,16,17,7,8,13,14,6,9,10,15,5,2,3,1,4/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1/rA:34OO1O1O1NCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5;s3s5;s8;s8;s9;s10s13;s1s4s6;s13;s14;s16;s17s18;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28296.inp" -scrdir="/scratch/" chk=000102808.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 000102808 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 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 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 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 8 8 8 9 10 11 11 11 12 12 12 13 13 14 16 16 17 17 18 18 19 15 34 9 10 15 6 9 10 7 15 20 8 21 22 11 12 23 13 14 24 25 26 27 28 29 14 16 17 18 30 19 31 19 32 33 1.3545 0.9809 1.217 1.2169 1.2264 1.4398 1.3844 1.3842 1.5362 1.5205 1.0966 1.5456 1.0979 1.0993 1.5335 1.527 1.0973 1.4624 1.4626 1.0951 1.0944 1.0958 1.0919 1.0945 1.0965 1.3872 1.3796 1.3796 1.3978 1.0837 1.3978 1.0837 1.4099 1.087 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 9 5 5 5 7 7 15 6 6 6 8 8 21 7 7 7 11 11 12 2 2 5 3 3 5 8 8 8 24 24 25 8 8 8 27 27 28 9 9 14 10 10 13 1 1 4 13 13 18 14 14 19 16 16 19 17 17 18 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 34 9 10 10 7 15 20 15 20 20 8 21 22 21 22 22 11 12 23 12 23 23 5 13 13 5 14 14 24 25 26 25 26 26 27 28 29 28 29 29 14 16 16 13 17 17 4 6 6 18 30 30 19 31 31 19 32 32 18 33 33 111.9415 124.0462 124.0517 111.9022 111.2823 113.6021 105.5489 113.0407 107.0109 105.6745 117.6953 109.3838 108.5385 107.2782 107.836 105.4339 109.2226 113.8421 107.4219 109.4048 108.5814 108.2305 129.8213 124.1834 105.9951 130.0293 123.9867 105.984 111.0921 112.469 110.0003 108.4619 107.4767 107.1376 113.193 111.2823 109.4805 109.3196 106.1367 107.1287 108.0533 129.9959 121.9508 108.0637 129.9936 121.9427 122.2707 114.53 123.1469 117.1114 121.972 120.9166 117.1153 121.967 120.9178 120.9402 119.6641 119.3957 120.9397 119.6658 119.3946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 9 9 9 10 10 10 6 6 10 10 6 6 9 9 5 5 5 15 15 15 20 20 20 5 5 7 7 20 20 6 6 6 21 21 21 22 22 22 7 7 7 12 12 12 23 23 23 7 7 7 11 11 11 23 23 23 2 2 5 5 3 3 5 5 9 9 16 16 9 9 14 14 10 10 13 13 13 13 30 30 14 14 31 31 16 16 32 32 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 15 15 6 6 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 6 7 15 20 7 15 20 2 13 2 13 3 14 3 14 8 21 22 8 21 22 8 21 22 1 4 1 4 1 4 11 12 23 11 12 23 11 12 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 16 14 16 13 17 13 17 10 17 10 17 18 30 18 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 1.1071 178.5492 -116.6212 114.434 -0.882 63.3739 -65.5709 179.1131 -0.3145 179.5665 179.6899 -0.4291 0.3247 -179.5673 -179.6796 0.4283 169.8464 -67.4508 47.1028 -60.9109 61.7918 176.3454 55.011 177.7138 -67.7327 -111.3657 66.0511 120.5901 -61.993 3.8759 -178.7072 -59.0446 63.5559 -176.6324 177.1878 -60.2117 59.6 64.0555 -173.344 -53.5323 -51.6673 70.1235 -170.5443 -176.8853 -55.0945 64.2377 65.1881 -173.0211 -53.6889 -77.0881 46.4961 164.7291 45.4123 168.9966 -72.7705 163.5582 -72.8575 45.3754 -179.857 0.0605 0.2535 -179.8291 179.8482 -0.0585 -0.2515 179.8418 -0.0012 179.9146 -179.9267 -0.0109 -179.9325 0.0688 -0.0249 179.9763 179.9246 -0.0668 0.0291 -179.9623 0.0417 -179.9971 -179.9595 0.0017 -0.0118 179.9893 179.9798 -0.0191 -0.0241 179.9748 -179.9854 0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 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= 10440 NPrTT= 53745 LenC2= 9344 LenP2D= 30604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.15D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00255 0.00338 0.00423 0.00485 0.00734 0.01351 0.01572 0.01661 0.01732 0.01944 0.01994 0.02021 0.02063 0.02070 0.02237 0.02246 0.02261 0.02281 0.03050 0.03222 0.03505 0.04239 0.04698 0.04710 0.04875 0.05099 0.05125 0.05376 0.05527 0.05535 0.05654 0.06993 0.08821 0.12609 0.14909 0.15952 0.15997 0.16000 0.16000 0.16000 0.16001 0.16007 0.16011 0.16032 0.16197 0.17205 0.17756 0.18024 0.19664 0.22000 0.22562 0.22913 0.23681 0.24548 0.24964 0.25001 0.25112 0.25132 0.26262 0.26709 0.28575 0.29180 0.29800 0.30333 0.32723 0.33691 0.33879 0.33995 0.34106 0.34199 0.34231 0.34276 0.34386 0.34418 0.34700 0.34861 0.35169 0.35177 0.35529 0.35555 0.37182 0.39679 0.40848 0.42925 0.43022 0.45042 0.46046 0.46988 0.47751 0.48057 0.49406 0.51234 0.88148 0.94065 0.97111 RFO step: Lambda=-4.44187140D-07. 1 2 3 0.00211908 0.00000222 0.00000000 0.00000146 0.00000045 0.00000045 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 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 2.65013 1.88344 2.37096 2.36657 2.35499 2.79876 2.71173 2.71243 2.93466 2.91005 2.08540 2.94039 2.08638 2.09377 2.92617 2.92721 2.09872 2.82416 2.83527 2.09069 2.09062 2.08935 2.08891 2.08901 2.08968 2.67304 2.65188 2.65107 2.68124 2.06816 2.68187 2.06821 2.68085 2.06968 2.06973 1.90829 2.11416 2.22144 1.94755 1.95868 1.89111 1.83187 1.96801 1.93258 1.87469 2.02217 1.90170 1.85694 1.92164 1.88772 1.86657 1.96759 1.98333 1.82446 1.93679 1.87358 1.86832 2.17671 2.25948 1.84695 2.20858 2.23799 1.83642 1.94602 1.94873 1.92916 1.88534 1.88218 1.86930 1.94482 1.94594 1.92536 1.89031 1.87045 1.88422 1.89210 2.26921 2.12187 1.90160 2.26238 2.11920 2.13711 1.92923 2.21682 2.05022 2.10903 2.12394 2.05112 2.10751 2.12455 2.11150 2.08865 2.08303 2.11245 2.08799 2.08275 -0.00054 3.13293 -2.34663 1.75214 -0.24655 0.80610 -1.37832 2.90618 0.03404 -3.11623 -3.11708 0.01584 -0.04742 3.11435 3.10442 -0.01699 2.83908 -1.26634 0.74048 -1.30258 0.87519 2.88201 0.79844 2.97620 -1.30016 -1.98711 1.14590 2.11718 -1.03299 -0.01673 3.11629 -1.02991 1.19308 -3.05922 3.08581 -0.97438 1.05650 1.05194 -3.00825 -0.97736 -0.89103 1.21978 -2.98444 -3.13839 -1.02759 1.05137 1.10876 -3.06362 -0.98465 -1.26039 0.85401 2.94740 0.97851 3.09291 -1.09688 3.01777 -1.15101 0.94238 3.12433 -0.01636 -0.00803 3.13448 -3.10950 0.03000 0.01146 -3.13223 -0.00215 3.14133 3.13862 -0.00108 -3.13905 0.00097 0.00356 -3.13961 -3.14140 0.00304 -0.00213 -3.14087 -0.00288 3.13834 3.14030 -0.00166 0.00278 -3.13809 3.14149 0.00062 -0.00027 3.14060 -3.14149 -0.00062 -0.00018 -0.00001 0.00015 0.00002 0.00014 0.00003 0.00008 0.00006 0.00010 -0.00002 -0.00004 0.00001 -0.00006 -0.00002 0.00001 0.00000 0.00006 -0.00004 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00006 -0.00001 0.00006 -0.00002 0.00005 -0.00002 0.00005 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00005 0.00005 0.00003 -0.00002 -0.00004 0.00005 0.00002 -0.00006 -0.00004 -0.00005 -0.00002 0.00003 0.00002 0.00002 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00001 -0.00002 0.00003 0.00003 -0.00003 -0.00006 0.00003 -0.00012 0.00001 0.00003 0.00004 0.00006 0.00004 0.00004 0.00002 -0.00007 0.00008 0.00009 0.00003 0.00001 0.00006 0.00002 -0.00001 0.00009 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00005 -0.00015 0.00013 0.00002 0.00016 0.00013 -0.00015 0.00000 -0.00016 0.00001 -0.00001 0.00004 -0.00006 0.00001 0.00001 0.00001 0.00012 0.00010 -0.00016 0.00006 -0.00015 -0.00001 -0.00005 0.00001 0.00003 0.00009 -0.00006 -0.00001 0.00001 -0.00011 0.00007 0.00005 -0.00002 0.00001 -0.00006 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00005 -0.00007 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00040 0.00022 0.00072 0.00052 0.00052 0.00096 0.00076 0.00076 0.00080 -0.00016 0.00059 -0.00037 0.00072 -0.00024 0.00094 -0.00002 -0.00073 -0.00069 -0.00068 -0.00043 -0.00039 -0.00039 -0.00053 -0.00049 -0.00049 -0.00063 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0.00013 -0.00001 -0.00015 -0.00011 -0.00001 0.00004 0.00002 -0.00001 0.00016 0.00013 -0.00001 0.00002 -0.00005 -0.00002 -0.00077 0.00003 0.00021 0.00011 0.00033 -0.00002 0.00015 0.00010 0.00036 0.00011 -0.00004 0.00004 -0.00009 0.00002 0.00009 -0.00004 0.00017 0.00015 0.00022 0.00002 0.00003 -0.00005 0.00003 0.00003 -0.00003 0.00003 0.00006 0.00006 0.00009 0.00000 0.00007 0.00001 -0.00002 0.00002 0.00002 0.00030 -0.00016 0.00013 0.00002 -0.00006 0.00013 0.00024 -0.00039 0.00012 0.00000 0.00010 -0.00025 -0.00013 0.00016 -0.00010 0.00021 0.00005 0.00012 -0.00003 0.00002 -0.00003 -0.00015 -0.00018 0.00017 -0.00001 -0.00011 0.00018 -0.00004 -0.00006 -0.00001 -0.00006 -0.00001 0.00007 0.00008 0.00008 -0.00002 -0.00003 -0.00015 0.00005 0.00006 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00013 0.00014 -0.00028 0.00000 -0.00005 0.00006 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00070 0.00028 -0.00116 -0.00072 -0.00090 0.00007 0.00051 0.00033 0.00244 0.00041 0.00138 -0.00064 0.00018 -0.00149 0.00132 -0.00035 0.00126 0.00135 0.00141 0.00109 0.00118 0.00125 0.00092 0.00101 0.00107 -0.00341 -0.00385 -0.00316 -0.00360 -0.00306 -0.00351 0.00139 0.00156 0.00142 0.00151 0.00169 0.00154 0.00122 0.00140 0.00125 0.00067 0.00061 0.00066 0.00044 0.00038 0.00043 0.00063 0.00057 0.00063 0.00043 0.00029 0.00034 0.00062 0.00048 0.00053 0.00050 0.00036 0.00041 -0.00071 -0.00110 0.00144 0.00106 -0.00043 -0.00138 0.00128 0.00032 -0.00169 -0.00083 -0.00134 -0.00048 0.00084 0.00047 0.00042 0.00005 0.00132 0.00095 0.00026 -0.00010 -0.00016 -0.00024 0.00022 0.00014 0.00000 -0.00013 0.00037 0.00023 -0.00005 0.00008 0.00003 0.00016 2.64936 1.88347 2.37118 2.36669 2.35532 2.79874 2.71188 2.71253 2.93501 2.91016 2.08536 2.94043 2.08629 2.09379 2.92626 2.92717 2.09889 2.82431 2.83550 2.09071 2.09065 2.08930 2.08894 2.08904 2.08964 2.67306 2.65194 2.65113 2.68133 2.06816 2.68194 2.06822 2.68083 2.06969 2.06975 1.90860 2.11400 2.22156 1.94756 1.95862 1.89124 1.83211 1.96763 1.93270 1.87469 2.02227 1.90145 1.85682 1.92181 1.88762 1.86679 1.96764 1.98345 1.82443 1.93681 1.87355 1.86816 2.17653 2.25965 1.84695 2.20847 2.23817 1.83637 1.94596 1.94872 1.92910 1.88533 1.88225 1.86937 1.94491 1.94592 1.92533 1.89017 1.87050 1.88429 1.89211 2.26920 2.12188 1.90162 2.26236 2.11920 2.13724 1.92937 2.21654 2.05021 2.10897 2.12400 2.05111 2.10749 2.12458 2.11150 2.08868 2.08301 2.11247 2.08800 2.08272 0.00016 3.13322 -2.34779 1.75142 -0.24745 0.80617 -1.37781 2.90651 0.03648 -3.11582 -3.11569 0.01520 -0.04723 3.11287 3.10574 -0.01734 2.84033 -1.26499 0.74189 -1.30149 0.87637 2.88326 0.79935 2.97721 -1.29909 -1.99052 1.14205 2.11402 -1.03659 -0.01979 3.11278 -1.02852 1.19465 -3.05779 3.08732 -0.97270 1.05805 1.05317 -3.00685 -0.97611 -0.89036 1.22038 -2.98378 -3.13795 -1.02721 1.05181 1.10940 -3.06304 -0.98403 -1.25996 0.85430 2.94774 0.97913 3.09339 -1.09636 3.01827 -1.15065 0.94279 3.12361 -0.01746 -0.00658 3.13553 -3.10992 0.02862 0.01273 -3.13191 -0.00384 3.14051 3.13728 -0.00156 -3.13820 0.00144 0.00398 -3.13956 -3.14008 0.00400 -0.00187 -3.14097 -0.00304 3.13810 3.14052 -0.00153 0.00277 -3.13823 -3.14133 0.00085 -0.00032 3.14068 -3.14146 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000030 0.007826 0.002119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.019014e-06 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 8 8 8 9 10 11 11 11 12 12 12 13 13 14 16 16 17 17 18 18 19 15 34 9 10 15 6 9 10 7 15 20 8 21 22 11 12 23 13 14 24 25 26 27 28 29 14 16 17 18 30 19 31 19 32 33 1.4024 0.9967 1.2547 1.2523 1.2462 1.481 1.435 1.4354 1.553 1.5399 1.1035 1.556 1.1041 1.108 1.5485 1.549 1.1106 1.4945 1.5004 1.1063 1.1063 1.1056 1.1054 1.1055 1.1058 1.4145 1.4033 1.4029 1.4189 1.0944 1.4192 1.0944 1.4186 1.0952 1.0953 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 15 6 6 9 5 5 5 7 7 15 6 6 6 8 8 21 7 7 7 11 11 12 2 2 5 3 3 5 8 8 8 24 24 25 8 8 8 27 27 28 9 9 14 10 10 13 1 1 4 13 13 18 14 14 19 16 16 19 17 17 18 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 34 9 10 10 7 15 20 15 20 20 8 21 22 21 22 22 11 12 23 12 23 23 5 13 13 5 14 14 24 25 26 25 26 26 27 28 29 28 29 29 14 16 16 13 17 17 4 6 6 18 30 30 19 31 31 19 32 32 18 33 33 109.3372 121.1324 127.2789 111.5861 112.2239 108.3523 104.9582 112.7588 110.7286 107.4117 115.8617 108.9592 106.3949 110.1021 108.1584 106.9468 112.7343 113.6362 104.5339 110.9697 107.3483 107.0466 124.7163 129.4588 105.8227 126.5422 128.2275 105.2189 111.4987 111.654 110.5328 108.0219 107.8412 107.1027 111.4303 111.4941 110.3148 108.307 107.169 107.9581 108.4096 130.0162 121.5742 108.9538 129.6247 121.4214 122.4473 110.5365 127.0144 117.4688 120.8383 121.6929 117.5204 120.7515 121.7279 120.9802 119.6707 119.3491 121.0346 119.6329 119.3325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 9 9 9 10 10 10 6 6 10 10 6 6 9 9 5 5 5 15 15 15 20 20 20 5 5 7 7 20 20 6 6 6 21 21 21 22 22 22 7 7 7 12 12 12 23 23 23 7 7 7 11 11 11 23 23 23 2 2 5 5 3 3 5 5 9 9 16 16 9 9 14 14 10 10 13 13 13 13 30 30 14 14 31 31 16 16 32 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 15 15 6 6 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 6 7 15 20 7 15 20 2 13 2 13 3 14 3 14 8 21 22 8 21 22 8 21 22 1 4 1 4 1 4 11 12 23 11 12 23 11 12 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 16 14 16 13 17 13 17 10 17 10 17 18 30 18 30 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 -0.0312 179.5039 -134.4518 100.3904 -14.1262 46.186 -78.9718 166.5116 1.9504 -178.5468 -178.5954 0.9074 -2.7167 178.4393 177.8704 -0.9735 162.6672 -72.5559 42.4265 -74.6322 50.1447 165.1271 45.747 170.5239 -74.4936 -113.8533 65.6553 121.3053 -59.1861 -0.9586 178.55 -59.0094 68.3586 -175.2801 176.804 -55.8281 60.5332 60.272 -172.3601 -55.9988 -51.052 69.8881 -170.996 -179.8167 -58.8766 60.2393 63.5275 -175.5324 -56.4165 -72.2149 48.9313 168.8737 56.0646 177.2109 -62.8468 172.9057 -65.9481 53.9942 179.0106 -0.9371 -0.46 179.5922 -178.1612 1.7189 0.6565 -179.4635 -0.1232 179.9851 179.8299 -0.0619 -179.8541 0.0556 0.2041 -179.8862 -179.989 0.1744 -0.1219 -179.9586 -0.1652 179.8135 179.9259 -0.0954 0.159 -179.7996 -180.006 0.0354 -0.0156 179.9431 -179.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:11,12,18,19,16,17,7,8,13,14,6,9,10,15,5,2,3,1,4/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1/rA:34OO1O1O1NCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5;s3s5;s8;s8;s9;s10s13;s1s4s6;s13;s14;s16;s17s18;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.227224 0.000000 4.577758 4.633236 0.000000 2.261061 4.970840 2.912397 0.000000 3.393455 2.356983 2.358764 3.058525 0.000000 2.420030 2.981038 2.984554 2.419753 1.439801 0.000000 3.534651 4.040232 3.225787 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3.527849 4.498125 4.232661 3.481741 5.785807 5.363436 6.656135 6.479332 2.588295 1.777555 0.000000 4.930297 5.994901 4.867279 4.726966 4.620547 3.523291 2.126463 1.110594 5.725599 5.144590 2.157942 2.154410 6.779022 6.494869 4.253099 8.095213 7.607233 9.016148 8.804158 3.793036 2.456946 2.398049 0.000000 4.818737 4.644731 5.600084 5.544159 4.309831 3.389713 2.791258 2.208481 4.822028 5.295325 1.106345 3.524335 6.044940 6.275964 4.568319 7.135542 7.531991 8.264320 8.435582 2.929089 3.803596 2.568281 2.536150 0.000000 3.437984 4.261362 5.805674 4.726763 4.184913 2.939530 2.940308 2.210406 4.654860 5.413679 1.106308 2.813760 6.085804 6.448064 3.631324 7.198047 7.815012 8.447340 8.712905 2.239658 3.937324 3.314073 3.096553 1.790323 0.000000 4.911016 5.876156 6.612522 5.794986 5.468897 4.207662 3.536388 2.195707 6.129024 6.479536 1.105636 2.807229 7.461374 7.635379 4.909102 8.618907 8.925117 9.785140 9.919179 3.791880 4.364623 3.772009 2.474405 1.787726 1.779265 0.000000 2.628906 5.468610 5.447570 3.269250 4.543891 3.083069 2.972242 2.207393 5.490866 5.460014 2.788111 1.105404 6.800274 6.784151 2.693335 8.089786 8.063019 9.192749 9.180871 3.149849 3.325690 3.968516 3.089665 3.815338 2.595115 3.126013 0.000000 3.803505 6.369499 4.864799 3.228859 4.803294 3.527259 2.794455 2.208237 6.052736 5.284845 3.522878 1.105456 7.132183 6.757487 3.210535 8.514155 7.868058 9.424045 9.143023 4.053617 2.569561 3.782700 2.547913 4.385717 3.823117 3.835732 1.792098 0.000000 4.395973 6.809199 6.257185 4.657737 5.730995 4.300350 3.541933 2.193541 6.778357 6.486227 2.825425 1.105809 8.037921 7.892208 4.252767 9.362445 9.107606 10.413738 10.301579 4.400770 3.782870 4.337562 2.451332 3.838731 3.193905 2.629080 1.779437 1.788475 0.000000 6.461023 3.055914 5.763591 6.799549 4.251527 5.471364 6.596044 7.816463 2.932457 4.547821 7.689055 8.698009 2.177526 3.452108 6.180852 1.094422 3.975017 2.200568 3.468747 5.314938 7.066476 6.282964 8.520044 7.271369 7.242169 8.738734 8.351510 8.980625 9.672032 0.000000 7.192086 5.758933 3.021132 5.811909 4.243285 5.539517 5.871036 7.420143 4.533527 2.927272 8.211257 8.188493 3.449919 2.176245 6.036990 3.975045 1.094449 3.469739 2.201258 6.296264 5.512778 5.585260 7.688577 7.944511 8.291780 9.264311 8.305770 7.875597 9.234048 5.069361 0.000000 8.371728 5.349911 6.338671 8.113818 5.731411 7.167746 8.085971 9.499644 4.785259 5.373682 9.634645 10.410384 3.410115 3.894024 7.811317 2.179709 3.454342 1.095226 2.176038 7.308827 8.286777 7.679501 10.048345 9.168383 9.353398 10.718320 10.197577 10.490853 11.442657 2.536060 4.366828 0.000000 8.659459 6.350569 5.322714 7.726916 5.728000 7.193066 7.806046 9.341786 5.363812 4.787199 9.843894 10.204904 3.891657 3.410227 7.755438 3.453477 2.179619 2.175880 1.095252 7.682113 7.684903 7.409411 9.712801 9.438692 9.772161 10.932867 10.178869 10.044651 11.263080 4.365905 2.536364 2.491988 0.000000 0.996674 4.617528 5.424259 2.403607 4.160213 3.292584 4.339891 4.577719 4.694897 5.091507 4.981520 3.944011 5.847611 6.039807 1.971218 6.933378 7.261327 8.019376 8.160733 3.367085 4.564485 5.287367 5.608961 5.729863 4.281793 5.642946 2.997755 4.068937 4.754382 7.105897 7.660122 8.922822 9.145117 0.000000 0.7691057 0.2179076 0.2076766 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= 214 214 215 215 215 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 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= 10440 NPrTT= 53745 LenC2= 9296 LenP2D= 30299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.68D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.541972305555 -896.298777218245 0.243195087310 -896.871118702308 -0.572341484063 -896.937567568005 -0.066448865697 -896.997458746494 -0.059891178489 -897.018059249108 -0.020600502613 -897.021258557619 -0.003199308512 -897.021373989337 -0.000115431718 -897.021428534937 -0.000054545600 -897.021432909976 -0.000004375039 -897.021460736518 -0.000027826542 -897.021460895657 -0.000000159139 -897.021460928876 -0.000000033219 -897.021461068338 -0.000000139462 -897.021461099499 -0.000000031161 -897.021461100323 -0.000000000824 -897.021461100420 -0.000000000097 -897.021461100431 -0.000000000011 -897.021461100429 0.000000000002 -897.021461100 19 8.942736343003e+02 -5.007775106729e+03 1.760236422561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.22237213e-01 3.34137006e-01 -1.12934312e-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 6 6 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 0.007178146 0.033803770 0.010448627 0.029781558 0.054921747 0.014996947 0.031429738 -0.049046097 -0.014058293 0.003371449 -0.037964810 0.004232574 0.033005345 -0.005660050 0.007009728 0.025463947 0.028409357 -0.001272609 0.004800460 -0.017272351 -0.012972604 -0.008377585 0.011521451 0.015164974 -0.031755501 -0.012643185 -0.003989279 -0.033921501 0.003199190 -0.000999203 0.006438336 0.003749767 -0.007693699 0.007665990 -0.007951681 -0.006052488 -0.005077675 -0.001624898 -0.000839488 -0.006348732 0.001361812 0.000618867 -0.019494066 -0.004014063 -0.014992070 -0.006635534 0.012529571 0.002662532 -0.004534118 -0.012733561 -0.003442086 -0.011749312 -0.002854914 -0.001198150 -0.012035614 0.001606709 -0.000202127 -0.001469351 0.007235450 0.001691773 -0.003398957 -0.006544594 0.001331182 -0.004256616 0.005754415 -0.000540625 -0.001105933 -0.001815169 -0.006702422 -0.004086171 0.005427590 -0.003202710 -0.001447130 0.000780890 0.006695075 0.006594214 0.003152736 -0.000629574 -0.002254535 0.002167325 0.006959338 -0.001461994 -0.006696988 0.001761461 0.006726662 0.000382058 -0.001611604 0.001348915 0.007256683 0.001890331 0.002504956 -0.007022950 -0.001608873 -0.005416261 0.002002552 0.000288996 -0.005110180 -0.002617480 -0.000867535 0.003627049 -0.008800282 0.007123035 0.054921747 0.013614609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.047916673788 -897.047939943214 -0.000023269426 -897.047935975863 0.000003967351 -897.047940464899 -0.000004489037 -897.047940582444 -0.000000117545 -897.047940599810 -0.000000017366 -897.047940603640 -0.000000003830 -897.047940603872 -0.000000000232 -897.047940603893 -0.000000000021 -897.047940603893 0.000000000000 -897.047940604 10 8.927892138199e+02 -4.950102026087e+03 1.732372566288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 V V V V V V -18.820052 -18.776151 -18.775787 -18.772002 -14.065142 -10.045890 -10.032470 -10.031749 -9.969127 -9.945291 -9.944386 -9.941049 -9.940269 -9.939699 -9.939414 -9.908531 -9.903183 -9.882581 -9.880272 -1.026270 -0.991090 -0.974030 -0.946554 -0.892020 -0.815135 -0.759228 -0.725502 -0.712658 -0.686358 -0.625188 -0.617214 -0.613634 -0.606134 -0.565802 -0.555609 -0.521915 -0.499009 -0.482906 -0.470323 -0.452224 -0.438712 -0.427964 -0.421508 -0.416000 -0.414312 -0.397997 -0.392146 -0.389954 -0.383131 -0.378876 -0.375520 -0.360487 -0.352443 -0.350848 -0.345752 -0.339680 -0.336873 -0.331205 -0.316367 -0.291826 -0.289260 -0.283630 -0.281272 -0.262749 -0.259136 -0.254195 -0.245998 -0.232894 -0.225976 -0.125493 -0.083338 -0.064632 -0.024921 0.008952 0.028999 0.074411 0.084565 0.092755 0.095682 0.099739 0.107232 0.110101 0.114227 0.122896 0.126206 0.129380 0.133454 0.141768 0.148533 0.153430 0.162674 0.171286 0.176292 0.182010 0.185520 0.190601 0.193875 0.203073 0.209811 0.213045 0.222244 0.230161 0.236410 0.240497 0.251228 0.258413 0.263756 0.274892 0.278616 0.285950 0.290231 0.294995 0.307128 0.313545 0.320877 0.325761 0.330466 0.336615 0.343101 0.347352 0.348540 0.356869 0.361981 0.367140 0.378491 0.385596 0.397641 0.403976 0.414140 0.422448 0.426716 0.433360 0.439352 0.455041 0.459206 0.464296 0.469570 0.484439 0.492042 0.508447 0.521732 0.524507 0.530134 0.544315 0.556089 0.578214 0.596400 0.603437 0.612824 0.624357 0.647960 0.654100 0.658366 0.679314 0.683005 0.731938 0.740231 0.751355 0.779980 0.793331 0.798054 0.805746 0.824127 0.843739 0.856266 0.878507 0.893669 0.902581 0.910978 0.914183 0.931855 0.968915 0.978751 0.982916 0.994821 1.003205 1.037217 1.056166 1.065900 1.072825 1.092542 1.107352 1.112834 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85932 0.95527 0.89832 1.21369 1.18975 1.03479 0.46243 0.41323 0.25573 1.13255 0.85912 0.97943 0.85652 1.29685 1.06094 1.00916 0.40555 0.25392 0.33969 1.13255 0.85910 0.97973 0.86059 1.29914 1.06131 1.00594 0.39687 0.25451 0.33301 1.13255 0.85911 0.98002 0.84954 1.05844 1.05638 1.25739 0.37376 0.20148 0.42929 1.15927 0.83091 0.82207 0.75064 0.95556 0.99781 1.10898 0.14215 0.12940 0.39839 1.17430 0.81403 0.73189 0.62326 0.75036 0.97121 0.89196 -0.02862 0.12004 0.04444 1.17429 0.81418 0.72346 0.65814 0.87563 0.94339 0.84175 0.06560 0.22463 0.13182 1.17435 0.81415 0.72283 0.56824 0.84470 0.85711 0.89916 0.04899 -0.00465 0.10164 1.17454 0.81386 0.79327 0.23413 0.90422 0.83130 0.75065 0.16156 0.10313 0.15384 1.17454 0.81384 0.79156 0.24111 0.90522 0.82508 0.75571 0.11737 0.10616 0.14494 1.17426 0.81434 0.72393 0.70064 0.91850 0.86621 0.91935 0.23144 0.13283 0.23864 1.17425 0.81432 0.72336 0.70661 0.89737 0.91313 0.89696 0.19029 0.21680 0.18234 1.17430 0.81376 0.75020 0.49768 0.91244 0.90060 0.81248 -0.04334 -0.15554 0.15356 1.17431 0.81376 0.75076 0.50401 0.91109 0.90123 0.81001 -0.04304 -0.15533 0.15249 1.17470 0.81383 0.81150 0.25076 0.72746 0.84894 0.83945 0.18189 0.06873 0.11228 1.17439 0.81402 0.75556 0.55995 0.91108 0.92380 0.77346 0.04362 0.18893 0.20945 1.17439 0.81402 0.75559 0.55907 0.91104 0.92393 0.77346 0.04245 0.18759 0.20843 1.17444 0.81415 0.75936 0.52488 0.93845 0.88729 0.76894 0.11468 0.03155 0.19729 1.17444 0.81415 0.75959 0.52487 0.93613 0.88900 0.76871 0.10247 0.04041 0.20047 0.50632 0.21230 0.50928 0.21169 0.51192 0.28380 0.51641 0.28288 0.51104 0.27317 0.51122 0.26917 0.51073 0.27289 0.51247 0.26565 0.51035 0.26204 0.51103 0.27499 0.51078 0.21905 0.51048 0.21827 0.51416 0.24640 0.51414 0.24633 0.47244 0.14978 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 C C 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 -0.414924 -0.193721 -0.182732 -0.197965 -0.295169 -0.092867 -0.452902 -0.026524 0.079507 0.124475 -0.720135 -0.715437 0.183855 0.180728 0.170458 -0.354261 -0.349956 -0.211032 -0.210226 0.281381 0.279035 0.204276 0.200711 0.215786 0.219611 0.216376 0.221881 0.227613 0.213984 0.270176 0.271245 0.239448 0.239532 0.377774 0.00000 -8.39870056e-01 4.05561267e-01 -1.35328492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1347 1.0308 -0.3440 2.3954 -82.2676 -125.4883 -106.9290 1.9915 1.5637 -2.4432 22.6273 -20.5933 -2.0340 1.9915 1.5637 -2.4432 -122.2553 -0.1640 39.7713 -40.0038 -1.3246 5.5667 16.3313 -5.0531 -8.2657 -12.5670 -4928.9647 -1105.3562 -691.1775 -34.1535 71.7616 -13.3149 -36.6240 134.1084 -59.9714 -1063.9250 -1028.9545 -333.2777 35.1352 -0.3001 -19.3155 0 -897.0479406 4.995E-9 7.131E-5 16.8228568,-15.310623,-1.5122338,1.4806606,1.1625942,-1.8164457 C01 [X(C14H15N1O4)] -0.8398701 0.4055613 -0.1353285 @ -0.000068004 -0.000116897 -0.000124288 0.000064139 0.000168402 -0.000036515 0.000028727 -0.000041260 0.000070248 -0.000060059 -0.000134017 0.000017712 0.000081809 -0.000055207 -0.000025124 -0.000042004 0.000103447 0.000091240 0.000081827 -0.000120134 -0.000144060 -0.000033911 0.000027331 0.000050943 -0.000171698 -0.000184764 0.000225218 -0.000112612 0.000069285 -0.000267488 0.000042035 0.000032755 0.000002923 0.000072162 0.000004329 -0.000047167 0.000066958 0.000030116 -0.000072494 0.000035019 -0.000024305 0.000106673 0.000122474 0.000239007 0.000093277 -0.000015165 0.000025260 -0.000046511 -0.000000269 -0.000032260 0.000012833 -0.000018275 -0.000024445 -0.000002031 -0.000013271 0.000029231 -0.000008802 -0.000016163 -0.000036631 0.000010137 -0.000011484 0.000060750 0.000050958 0.000010013 0.000024563 0.000034509 0.000022053 -0.000019397 -0.000045103 0.000001395 0.000000238 0.000011662 -0.000001674 -0.000000240 -0.000009501 -0.000027287 -0.000016386 0.000019166 0.000005659 -0.000014915 0.000013124 -0.000022033 0.000000280 0.000021763 -0.000051045 0.000009244 0.000018819 0.000011890 -0.000009243 -0.000006723 0.000007719 0.000006968 0.000002529 0.000004652 -0.000004183 -0.000000009 0.000005053 0.000002232 -0.000012485 0.000001373 0.000000845 -0.000005433 246.15409999999986 AuxInfo=1/0/N:11,12,18,19,16,17,7,8,13,14,6,9,10,15,5,2,3,1,4/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1/rA:34OO1O1O1NCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5;s3s5;s8;s8;s9;s10s13;s1s4s6;s13;s14;s16;s17s18;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000102808 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:11,12,18,19,16,17,7,8,13,14,6,9,10,15,5,2,3,1,4/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1/rA:34OO1O1O1NCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5;s3s5;s8;s8;s9;s10s13;s1s4s6;s13;s14;s16;s17s18;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28959.inp" -scrdir="/scratch/" chk=000102808-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 000102808 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 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 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 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| 0.000302 0.000085 0.095285 0.023433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.832368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.8922969169 220 516 220 69 69 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 0 246.15409999999986 AuxInfo=1/0/N:11,12,18,19,16,17,7,8,13,14,6,9,10,15,5,2,3,1,4/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1/rA:34OO1O1O1NCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5;s3s5;s8;s8;s9;s10s13;s1s4s6;s13;s14;s16;s17s18;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.789379 0.000000 4.906648 4.726452 0.000000 2.322726 4.719771 3.321497 0.000000 3.381547 2.384131 2.401908 3.067767 0.000000 2.419351 2.925086 3.083324 2.497006 1.481041 0.000000 3.558184 4.205050 3.083134 3.152539 2.518925 1.552954 0.000000 3.858316 5.127347 4.581991 3.953003 3.911453 2.634543 1.555987 0.000000 3.907305 1.254661 3.579727 4.167876 1.434985 2.539739 3.734507 4.959594 0.000000 4.470171 3.573044 1.252337 3.403618 1.435355 2.613221 3.119023 4.666251 2.373808 0.000000 4.153073 4.853310 5.622992 4.967824 4.372076 3.155366 2.584780 1.548461 5.037963 5.409842 0.000000 3.513706 5.904534 5.224425 3.610193 4.682312 3.263684 2.598693 1.549012 5.780606 5.421930 2.552244 0.000000 5.174382 2.488162 3.587093 4.981429 2.337122 3.757891 4.753068 6.143555 1.494483 2.372885 6.360178 7.005437 0.000000 5.436816 3.583187 2.478866 4.619539 2.332803 3.785264 4.479222 6.004088 2.359985 1.500361 6.538950 6.831333 1.414511 0.000000 1.402389 3.733334 3.556126 1.246207 2.449708 1.539930 2.575524 3.304134 3.409530 3.292556 4.020131 3.191418 4.514536 4.459823 0.000000 6.301196 3.195990 4.873353 6.271496 3.715123 5.087166 6.112120 7.458933 2.626752 3.713191 7.534119 8.346487 1.403315 2.459439 5.797797 0.000000 6.736471 4.873760 3.171615 5.679540 3.709728 5.128878 5.676234 7.225057 3.700294 2.627531 7.840748 8.048221 2.457230 1.402886 5.711206 2.880655 0.000000 7.450597 4.583645 5.249586 7.086088 4.693010 6.149468 7.036277 8.476002 3.858682 4.279585 8.691640 9.373177 2.412319 2.798944 6.805261 1.418853 2.470341 0.000000 7.635524 5.260643 4.562115 6.835491 4.690559 6.166192 6.853820 8.375382 4.269840 3.862873 8.823951 9.243548 2.796541 2.412896 6.768770 2.469392 1.419182 1.418646 0.000000 2.376493 2.413148 4.086844 3.325702 2.062770 1.103546 2.200595 2.808041 2.528741 3.428393 2.745859 3.500864 3.965019 4.347063 2.146214 5.147478 5.742005 6.366890 6.612238 0.000000 3.956464 4.938272 2.534635 2.847746 2.867336 2.178240 1.104064 2.195660 4.256333 2.997124 3.534388 2.823397 5.047801 4.474552 2.737392 6.443121 5.514188 7.203476 6.812929 3.095461 0.000000 4.434463 4.154067 3.115296 4.083565 2.596710 2.147232 1.107978 2.173308 3.632263 3.053501 2.811643 3.527849 4.498125 4.232661 3.481740 5.785807 5.363436 6.656135 6.479332 2.588295 1.777556 0.000000 4.930297 5.994900 4.867279 4.726966 4.620547 3.523292 2.126463 1.110595 5.725599 5.144590 2.157942 2.154410 6.779022 6.494868 4.253099 8.095213 7.607233 9.016148 8.804157 3.793036 2.456946 2.398049 0.000000 4.818737 4.644731 5.600084 5.544160 4.309832 3.389714 2.791259 2.208482 4.822028 5.295326 1.106346 3.524335 6.044940 6.275964 4.568320 7.135542 7.531991 8.264321 8.435582 2.929090 3.803597 2.568282 2.536150 0.000000 3.437984 4.261362 5.805674 4.726763 4.184913 2.939530 2.940308 2.210406 4.654860 5.413679 1.106307 2.813760 6.085803 6.448064 3.631324 7.198048 7.815011 8.447341 8.712905 2.239658 3.937323 3.314073 3.096552 1.790322 0.000000 4.911016 5.876156 6.612521 5.794986 5.468897 4.207662 3.536388 2.195708 6.129023 6.479536 1.105636 2.807229 7.461374 7.635378 4.909102 8.618907 8.925117 9.785140 9.919178 3.791880 4.364623 3.772008 2.474405 1.787726 1.779265 0.000000 2.628906 5.468610 5.447569 3.269250 4.543891 3.083069 2.972242 2.207393 5.490866 5.460014 2.788111 1.105404 6.800274 6.784151 2.693335 8.089786 8.063019 9.192749 9.180871 3.149849 3.325690 3.968516 3.089665 3.815339 2.595114 3.126013 0.000000 3.803505 6.369499 4.864799 3.228859 4.803294 3.527259 2.794455 2.208237 6.052736 5.284845 3.522878 1.105456 7.132183 6.757487 3.210535 8.514156 7.868058 9.424045 9.143022 4.053617 2.569561 3.782700 2.547913 4.385717 3.823116 3.835732 1.792098 0.000000 4.395973 6.809199 6.257185 4.657737 5.730995 4.300351 3.541934 2.193542 6.778357 6.486228 2.825426 1.105809 8.037921 7.892208 4.252767 9.362446 9.107606 10.413739 10.301579 4.400771 3.782870 4.337562 2.451333 3.838732 3.193905 2.629081 1.779437 1.788475 0.000000 6.461023 3.055914 5.763591 6.799549 4.251527 5.471364 6.596044 7.816463 2.932458 4.547821 7.689055 8.698009 2.177526 3.452108 6.180852 1.094421 3.975016 2.200569 3.468747 5.314937 7.066477 6.282964 8.520044 7.271369 7.242169 8.738734 8.351510 8.980625 9.672033 0.000000 7.192087 5.758933 3.021133 5.811909 4.243286 5.539517 5.871037 7.420143 4.533528 2.927273 8.211257 8.188494 3.449919 2.176246 6.036991 3.975046 1.094450 3.469739 2.201258 6.296264 5.512778 5.585261 7.688577 7.944512 8.291780 9.264312 8.305771 7.875598 9.234049 5.069361 0.000000 8.371728 5.349911 6.338671 8.113818 5.731411 7.167746 8.085971 9.499644 4.785259 5.373682 9.634644 10.410384 3.410114 3.894024 7.811317 2.179708 3.454342 1.095226 2.176038 7.308827 8.286778 7.679501 10.048345 9.168383 9.353398 10.718320 10.197577 10.490853 11.442657 2.536059 4.366828 0.000000 8.659460 6.350569 5.322714 7.726915 5.728000 7.193066 7.806046 9.341785 5.363812 4.787199 9.843894 10.204904 3.891657 3.410227 7.755438 3.453478 2.179619 2.175879 1.095252 7.682113 7.684903 7.409411 9.712801 9.438692 9.772161 10.932866 10.178869 10.044651 11.263081 4.365905 2.536364 2.491988 0.000000 0.996674 4.617528 5.424259 2.403608 4.160213 3.292584 4.339892 4.577719 4.694897 5.091508 4.981519 3.944011 5.847612 6.039807 1.971219 6.933379 7.261328 8.019377 8.160733 3.367085 4.564485 5.287367 5.608961 5.729863 4.281793 5.642946 2.997754 4.068937 4.754382 7.105897 7.660123 8.922822 9.145117 0.000000 C14H15NO4 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 0 246.15409999999986 AuxInfo=1/0/N:11,12,18,19,16,17,7,8,13,14,6,9,10,15,5,2,3,1,4/E:(1,2)(3,4)(5,6)(9,10)(12,13)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,19.1/rA:34OO1O1O1NCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5;s3s5;s8;s8;s9;s10s13;s1s4s6;s13;s14;s16;s17s18;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7691057 0.2179076 0.2076766 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= 10440 NPrTT= 53745 LenC2= 9296 LenP2D= 30299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.68D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.572575707807 -896.206254663633 0.366321044174 -896.885820343891 -0.679565680258 -896.976585560753 -0.090765216862 -897.011927362143 -0.035341801390 -897.043059275614 -0.031131913471 -897.047515230272 -0.004455954659 -897.047809692912 -0.000294462639 -897.047862601072 -0.000052908160 -897.047871114263 -0.000008513191 -897.047929179012 -0.000058064749 -897.047928649291 0.000000529721 -897.047929522812 -0.000000873521 -897.047929589430 -0.000000066619 -897.047929651883 -0.000000062453 -897.047929654727 -0.000000002844 -897.047929654997 -0.000000000270 -897.047929655018 -0.000000000021 -897.047929655008 0.000000000011 -897.047929655 19 8.927892894094e+02 -4.950102080789e+03 1.732372564808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907151. 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= 24310 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= 1.04D-14 1.00D-09 XBig12= 5.00D+02 1.51D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 3.03D+02 3.19D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 9.05D-01 1.05D-01. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 6.15D-04 3.41D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 7.84D-08 2.09D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 7.37D-12 3.93D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.46D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 494 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.555 1.037 171.198 4.367 3.933 108.170 363.793 3.804 447.366 9.689 16.366 168.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2570S 2017-07-26T14:20:43.000+02:00 -18.82005 -18.77615 -18.77578 -18.77199 -14.06514 -10.04589 -10.03246 -10.03175 -9.96913 -9.94529 -9.94439 -9.94105 -9.94027 -9.93970 -9.93941 -9.90853 -9.90319 -9.88259 -9.88028 -1.02627 -0.99109 -0.97403 -0.94656 -0.89202 -0.81513 -0.75923 -0.72550 -0.71266 -0.68636 -0.62519 -0.61722 -0.61364 -0.60613 -0.56580 -0.55561 -0.52191 -0.49901 -0.48291 -0.47032 -0.45222 -0.43871 -0.42797 -0.42151 -0.41600 -0.41431 -0.39800 -0.39215 -0.38996 -0.38313 -0.37888 -0.37552 -0.36048 -0.35244 -0.35085 -0.34575 -0.33968 -0.33687 -0.33121 -0.31637 -0.29183 -0.28926 -0.28363 -0.28127 -0.26275 -0.25914 -0.25419 -0.24599 -0.23289 -0.22597 -0.12549 -0.08334 -0.06464 -0.02492 0.00895 0.02900 0.07441 0.08457 0.09276 0.09568 0.09974 0.10723 0.11010 0.11423 0.12289 0.12621 0.12936 0.13345 0.14176 0.14853 0.15342 0.16268 0.17127 0.17628 0.18199 0.18552 0.19060 0.19387 0.20305 0.20980 0.21305 0.22224 0.23016 0.23640 0.24047 0.25122 0.25839 0.26376 0.27490 0.27861 0.28595 0.29025 0.29499 0.30713 0.31353 0.32087 0.32575 0.33043 0.33661 0.34310 0.34734 0.34853 0.35686 0.36197 0.36713 0.37849 0.38558 0.39764 0.40398 0.41414 0.42245 0.42670 0.43336 0.43936 0.45503 0.45919 0.46428 0.46956 0.48444 0.49203 0.50843 0.52173 0.52451 0.53013 0.54431 0.55610 0.57820 0.59641 0.60343 0.61282 0.62439 0.64795 0.65409 0.65837 0.67931 0.68300 0.73191 0.74024 0.75137 0.77995 0.79332 0.79806 0.80573 0.82412 0.84375 0.85623 0.87848 0.89365 0.90258 0.91099 0.91420 0.93184 0.96892 0.97875 0.98291 0.99481 1.00320 1.03719 1.05617 1.06590 1.07283 1.09252 1.10735 1.11284 1.14182 1.15501 1.16880 1.17175 1.19710 1.21152 1.21597 1.26017 1.28920 1.31853 1.37194 1.39072 1.43493 1.49449 1.66726 1.67921 1.70640 1.77209 22.24386 22.41182 22.46417 22.50896 22.55220 22.55555 22.57301 22.59455 22.63555 22.65469 22.66576 22.66843 22.68393 22.76660 31.50178 41.46421 41.52471 41.53517 41.56622 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 C C 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 -0.414893 -0.193783 -0.182742 -0.197926 -0.295030 -0.092844 -0.453094 -0.026516 0.079671 0.124423 -0.720169 -0.715458 0.183742 0.180708 0.170354 -0.354265 -0.349972 -0.211002 -0.210216 0.281405 0.279045 0.204310 0.200717 0.215797 0.219611 0.216394 0.221879 0.227610 0.214011 0.270212 0.271266 0.239443 0.239532 0.377781 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 19 O O O O N C C C C C C C C C C C C C C -0.037112 -0.193783 -0.182742 -0.197926 -0.295030 0.188561 0.030262 0.174201 0.079671 0.124423 -0.068368 -0.051958 0.183742 0.180708 0.170354 -0.084053 -0.078706 0.028442 0.029316 0.00000 -8.34217068e-01 3.41859268e-01 -2.74172156e-01 2.26555384e+02 1.03670357e+00 1.71197654e+02 4.36698100e+00 3.93307714e+00 1.08169879e+02 -25.5066 -6.0081 0.0002 0.0004 0.0007 0.9472 3.0726 32.3060 36.4874 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 -25.4270 32.1683 36.4753 53.8280 83.6282 109.9139 129.9979 138.4956 168.6271 180.8541 183.1971 238.1890 245.9186 255.3231 265.5775 330.4365 339.4244 357.5761 371.2609 382.0837 414.7346 453.7901 510.3869 522.3592 543.2657 581.6449 601.8905 644.5668 658.3042 683.8456 695.1878 710.4461 748.8596 775.1871 787.9997 794.1466 803.1188 859.4790 907.8008 908.8297 927.5240 951.5273 963.4975 967.9490 975.8166 1007.0194 1010.5101 1020.6854 1037.0910 1058.6221 1075.8389 1117.6618 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