Gaussian 09 GINC-KIMIK2035 CBGUSER 000027240 EM64L-G09RevD.01 30-Apr-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 242.16539999999986 0 1 AuxInfo=1/0/N:19,18,14,15,9,10,17,12,13,6,7,16,5,8,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3/rA:36OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s7;s7;s3s8;s8;s11;s9;s10;s4s13;s12s16;s14s15;s3;s5;s6;s6;s9;s10;s12;s13;s14;s15;s2;s17;s18;s4;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1674.inp" -scrdir="/scratch/" chk=000027240.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 000027240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 6 8 5 29 11 19 16 32 33 6 7 20 21 22 9 10 11 12 14 23 15 24 13 17 25 16 26 18 27 18 28 17 30 31 34 35 36 1.4206 1.371 1.4331 0.9724 1.3623 1.4263 1.4105 1.0114 1.0113 1.5365 1.4914 1.0966 1.0976 1.0961 1.3948 1.3948 1.3903 1.3906 1.3949 1.0868 1.3948 1.0866 1.3949 1.395 1.0863 1.3948 1.0852 1.3949 1.086 1.3948 1.0861 1.3948 1.087 1.0862 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 11 16 16 32 2 2 2 6 6 7 1 1 1 5 5 21 5 5 9 1 1 11 7 7 14 7 7 15 3 3 8 8 8 17 11 11 16 9 9 18 10 10 18 4 4 13 12 12 16 14 14 15 3 3 3 34 34 35 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 29 19 32 33 33 6 7 20 7 20 20 5 21 22 21 22 22 9 10 10 11 12 12 14 23 23 15 24 24 8 13 13 17 25 25 16 26 26 18 27 27 18 28 28 13 17 17 16 30 30 15 31 31 34 35 36 35 36 36 116.8395 107.5112 117.0268 120.0031 120.1083 119.8885 108.405 109.5475 106.3632 113.3382 109.3815 109.5632 109.5865 111.0602 107.8416 109.8795 109.8928 108.5452 120.0018 120.002 119.9962 120.216 119.1569 120.6271 120.004 120.7047 119.2912 120.0053 121.5971 118.3938 120.8505 119.4628 119.6867 119.6838 120.6285 119.6877 120.0025 123.3058 116.6917 119.992 120.0043 120.0036 119.997 120.0153 119.9875 120.0084 119.9868 120.0048 119.995 119.2938 120.7111 120.0055 119.9945 120.0 111.6364 111.6461 107.0777 112.4493 106.8145 106.8244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 29 29 29 19 19 11 11 11 32 32 33 33 2 2 2 7 7 7 20 20 20 2 2 6 6 20 20 5 5 10 10 5 5 9 9 1 1 12 12 1 1 11 11 7 7 23 23 7 7 24 24 3 3 8 8 8 8 25 25 11 11 26 26 9 9 27 27 10 10 28 28 4 4 13 13 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 8 8 5 5 5 11 11 19 19 19 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 17 17 17 17 5 21 22 11 12 6 7 20 8 13 34 35 36 13 17 13 17 1 21 22 1 21 22 1 21 22 9 10 9 10 9 10 14 23 14 23 15 24 15 24 3 13 3 13 17 25 17 25 18 27 18 27 18 28 18 28 16 26 16 26 16 30 16 30 4 17 4 17 15 31 15 31 14 31 14 31 12 30 12 30 152.3485 30.7625 -88.0521 89.9081 -90.0022 58.1778 -177.6838 -59.3522 179.9957 0.0134 63.4095 -63.4173 179.9875 179.9413 -0.0922 0.1006 -179.933 60.9374 -176.7697 -57.3956 -60.9071 61.3858 -179.2401 176.5198 -61.1873 58.1868 148.7803 -31.2025 -90.0157 90.0015 32.4566 -147.5262 -179.9828 0.1533 0.0 -179.864 179.9904 -0.7306 0.0077 179.2866 0.1016 -179.9162 -179.9894 -0.0072 179.9127 -0.0972 0.0028 179.9929 -0.0116 -179.9398 179.8543 -0.0738 -0.0037 179.8113 -179.3056 0.5094 179.9841 -0.0197 0.0016 179.9978 0.0073 -179.9934 -179.9829 0.0164 179.9749 0.0084 -0.0217 -179.9881 0.0155 -179.9252 179.9437 0.0029 -0.0079 179.9329 -179.823 0.1178 -179.9793 0.0214 -0.0129 179.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9738 LenP2D= 31328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.21D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00499 0.00647 0.01230 0.01465 0.01542 0.01601 0.01696 0.01939 0.01980 0.02097 0.02136 0.02140 0.02156 0.02157 0.02159 0.02161 0.02162 0.02166 0.02169 0.02179 0.02186 0.02198 0.02282 0.02350 0.02484 0.05064 0.05181 0.05683 0.06042 0.08393 0.09105 0.10349 0.10765 0.11783 0.13983 0.14817 0.15802 0.15959 0.15988 0.15998 0.16000 0.16004 0.16020 0.16024 0.16064 0.16149 0.16247 0.16685 0.19572 0.20151 0.21682 0.21932 0.22025 0.22444 0.23291 0.23532 0.23685 0.24754 0.24848 0.25207 0.26437 0.28516 0.30701 0.30889 0.33713 0.34016 0.34151 0.34236 0.34386 0.34440 0.34872 0.35181 0.35206 0.35264 0.35271 0.35318 0.35322 0.35430 0.35630 0.38334 0.40508 0.42264 0.42496 0.42862 0.43829 0.45127 0.45728 0.45750 0.45807 0.46330 0.46469 0.46651 0.46744 0.47198 0.47384 0.49467 0.50180 0.50887 0.53653 0.58054 0.67807 RFO step: Lambda=-6.87975246D-07. 1 2 3 0.00273990 0.00000482 0.00000000 0.00000249 0.00000218 0.00000218 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.81638 2.67161 2.77129 1.89644 2.66829 2.77201 2.64190 1.91838 1.91823 2.92364 2.89054 2.09297 2.08938 2.09154 2.67728 2.68449 2.69161 2.66289 2.67254 2.07447 2.66774 2.06828 2.66440 2.66329 2.07034 2.69340 2.06903 2.66995 2.07151 2.67522 2.07187 2.68824 2.07093 2.07146 2.09100 2.08949 2.07829 2.04604 1.90312 2.06351 2.10444 2.11497 2.06370 1.92499 1.96887 1.82152 1.99104 1.85744 1.88803 1.92759 1.86653 1.90806 1.92986 1.90797 1.92349 2.08997 2.11974 2.07321 2.08880 2.12387 2.06800 2.11076 2.08412 2.08827 2.10034 2.08365 2.09903 2.01588 2.15740 2.10990 2.11953 2.06419 2.09934 2.09586 2.10625 2.08104 2.09311 2.09384 2.09622 2.10286 2.08918 2.09113 2.09652 2.10790 2.07877 2.09425 2.09533 2.09354 2.08606 2.09825 2.09887 1.93948 1.93154 1.83371 1.92326 1.91562 1.91838 -1.97262 2.20970 0.12738 1.85262 -1.36635 -0.95863 1.29036 -2.94738 3.13153 -0.01358 1.07157 -1.07119 -3.14100 -3.13886 0.00473 -0.01048 3.13311 1.08832 -3.13237 -1.01173 -1.14859 0.91391 3.03454 3.05408 -1.16661 0.95403 2.05644 -1.06004 -2.01242 1.15430 0.05070 -3.06578 -3.12418 0.00833 -0.00704 3.12547 3.12292 -0.03784 0.00621 3.12864 -0.08461 3.06039 3.13189 -0.00629 -3.06907 0.05528 -0.00396 3.12039 0.00378 3.13920 -3.12870 0.00672 -0.00217 3.13521 -3.12443 0.01295 -3.12773 0.00438 0.01017 -3.14091 0.01026 3.13953 -3.11375 0.01553 3.13976 -0.00380 0.00751 -3.13605 0.00039 3.13914 -3.13502 0.00373 -0.00118 -3.13993 -3.13856 0.00588 3.13335 0.00407 -0.00626 -3.13555 0.00019 -0.00001 -0.00019 -0.00003 -0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00011 0.00004 0.00004 -0.00003 0.00004 0.00002 -0.00004 0.00014 0.00001 -0.00002 0.00001 0.00006 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00016 -0.00016 -0.00011 0.00000 0.00001 -0.00001 -0.00008 0.00001 0.00006 0.00003 0.00001 -0.00001 0.00018 -0.00004 -0.00008 -0.00007 -0.00004 0.00004 -0.00003 0.00004 0.00000 0.00009 -0.00006 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00014 -0.00011 -0.00003 0.00003 -0.00006 0.00003 0.00004 -0.00006 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00006 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00008 -0.00026 0.00016 -0.00009 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00020 0.00001 -0.00007 0.00004 0.00003 0.00000 0.00017 -0.00002 0.00001 0.00001 0.00001 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-0.00012 -0.00049 0.00060 0.00043 0.00035 0.00017 -0.00018 -0.00020 0.00004 0.00003 -0.00007 -0.00009 0.00019 0.00017 -0.00018 -0.00010 0.00022 0.00031 0.00006 -0.00018 0.00024 0.00000 0.00012 0.00019 0.00004 0.00011 -0.00004 0.00009 -0.00003 0.00010 0.00017 0.00004 0.00019 0.00006 -0.00026 -0.00002 -0.00033 -0.00009 0.00087 0.00008 -0.00035 -0.00014 -0.00027 -0.00007 -0.00006 0.00001 -0.00001 -0.00003 0.00017 0.00005 -0.00012 0.00000 0.00003 -0.00010 0.00003 0.00007 -0.00007 0.00002 0.00014 -0.00007 0.00003 -0.00009 0.00003 -0.00012 0.00007 0.00007 0.00000 0.00002 0.00002 0.00009 0.00002 0.00000 0.00010 0.00005 -0.00005 -0.00062 -0.00026 -0.00004 -0.00006 0.00008 -0.00001 0.00011 -0.00023 0.00062 0.00010 -0.00015 -0.00042 0.00085 -0.00031 -0.00058 -0.00016 -0.00002 0.00021 -0.00012 0.00012 -0.00002 -0.00008 0.00009 -0.00002 0.00011 -0.00004 -0.00007 -0.00009 0.00012 -0.00003 -0.00005 0.00018 -0.00013 0.00010 -0.00034 0.00025 0.00014 -0.00026 0.00012 -0.00002 -0.00007 0.00009 0.00012 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0.00015 -0.00002 0.00009 -0.00009 0.00003 -0.00012 0.00007 0.00010 0.00001 -0.00006 0.00002 0.00007 0.00001 0.00000 0.00009 0.00008 -0.00003 -0.00066 -0.00030 -0.00023 -0.00004 0.00011 -0.00006 -0.00007 -0.00019 0.00063 -0.00051 0.00031 -0.00002 0.00044 -0.00041 -0.00071 -0.00010 0.00025 0.00051 -0.00001 0.00011 -0.00009 0.00003 -0.00007 0.00002 0.00010 -0.00001 -0.00009 -0.00001 0.00034 -0.00034 0.00031 -0.00005 -0.00026 0.00009 -0.00035 0.00026 0.00025 -0.00042 0.00017 0.00002 -0.00007 0.00005 0.00011 -0.00019 0.00008 0.00011 -0.00003 -0.00007 -0.00003 0.00012 -0.00009 -0.00013 0.00000 0.00013 0.00011 0.00006 0.00020 -0.00045 0.00006 0.00004 0.00129 0.00141 0.00142 0.00211 0.00172 0.00121 0.00030 0.00056 -0.00003 0.00023 -0.00263 -0.00218 -0.00238 0.00064 0.00051 0.00140 0.00127 -0.00266 -0.00294 -0.00221 -0.00192 -0.00220 -0.00147 -0.00180 -0.00209 -0.00135 0.00176 0.00149 0.00105 0.00078 0.00111 0.00084 -0.00033 -0.00043 -0.00007 -0.00017 0.00028 0.00008 0.00001 -0.00019 -0.00087 -0.00112 -0.00049 -0.00075 0.00071 0.00091 0.00033 0.00053 0.00007 0.00006 0.00016 0.00016 0.00005 0.00002 0.00024 0.00021 0.00028 0.00008 0.00055 0.00036 0.00028 0.00016 0.00008 -0.00004 -0.00006 0.00007 0.00014 0.00026 0.00000 0.00002 0.00000 0.00003 -0.00005 -0.00008 -0.00002 -0.00005 -0.00035 -0.00024 -0.00048 -0.00036 2.81736 2.67162 2.77068 1.89645 2.66793 2.77194 2.64185 1.91839 1.91822 2.92357 2.89091 2.09304 2.08919 2.09157 2.67734 2.68439 2.69182 2.66294 2.67248 2.07450 2.66789 2.06826 2.66449 2.66320 2.07038 2.69327 2.06910 2.67005 2.07151 2.67515 2.07189 2.68830 2.07094 2.07146 2.09108 2.08957 2.07826 2.04538 1.90281 2.06329 2.10440 2.11508 2.06363 1.92491 1.96869 1.82215 1.99053 1.85775 1.88802 1.92803 1.86613 1.90735 1.92976 1.90822 1.92400 2.08996 2.11984 2.07312 2.08882 2.12380 2.06802 2.11087 2.08411 2.08817 2.10033 2.08400 2.09869 2.01619 2.15736 2.10964 2.11962 2.06383 2.09960 2.09611 2.10584 2.08120 2.09313 2.09377 2.09627 2.10297 2.08900 2.09121 2.09663 2.10786 2.07869 2.09421 2.09545 2.09345 2.08593 2.09826 2.09900 1.93959 1.93160 1.83392 1.92281 1.91569 1.91843 -1.97132 2.21110 0.12880 1.85473 -1.36463 -0.95742 1.29066 -2.94681 3.13150 -0.01335 1.06894 -1.07337 3.13981 -3.13823 0.00524 -0.00908 3.13439 1.08566 -3.13532 -1.01394 -1.15051 0.91170 3.03308 3.05228 -1.16869 0.95268 2.05820 -1.05854 -2.01136 1.15508 0.05181 -3.06494 -3.12451 0.00790 -0.00710 3.12530 3.12320 -0.03776 0.00622 3.12845 -0.08548 3.05927 3.13139 -0.00704 -3.06836 0.05619 -0.00363 3.12092 0.00385 3.13926 -3.12854 0.00687 -0.00213 3.13523 -3.12419 0.01316 -3.12745 0.00447 0.01072 -3.14055 0.01054 3.13969 -3.11367 0.01549 3.13970 -0.00374 0.00765 -3.13579 0.00039 3.13917 -3.13502 0.00376 -0.00123 -3.14001 -3.13858 0.00583 3.13300 0.00383 -0.00674 -3.13591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000044 0.009751 0.002741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.013505e-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 R36 R37 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 6 8 5 29 11 19 16 32 33 6 7 20 21 22 9 10 11 12 14 23 15 24 13 17 25 16 26 18 27 18 28 17 30 31 34 35 36 1.4904 1.4138 1.4665 1.0036 1.412 1.4669 1.398 1.0152 1.0151 1.5471 1.5296 1.1076 1.1057 1.1068 1.4168 1.4206 1.4243 1.4091 1.4142 1.0978 1.4117 1.0945 1.4099 1.4094 1.0956 1.4253 1.0949 1.4129 1.0962 1.4157 1.0964 1.4226 1.0959 1.0962 1.1065 1.1057 1.0998 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 11 16 16 32 2 2 2 6 6 7 1 1 1 5 5 21 5 5 9 1 1 11 7 7 14 7 7 15 3 3 8 8 8 17 11 11 16 9 9 18 10 10 18 4 4 13 12 12 16 14 14 15 3 3 3 34 34 35 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 29 19 32 33 33 6 7 20 7 20 20 5 21 22 21 22 22 9 10 10 11 12 12 14 23 23 15 24 24 8 13 13 17 25 25 16 26 26 18 27 27 18 28 28 13 17 17 16 30 30 15 31 31 34 35 36 35 36 36 117.2293 109.0405 118.2306 120.5756 121.179 118.2412 110.2937 112.808 104.3656 114.0783 106.4237 108.1764 110.4429 106.9445 109.3237 110.5728 109.3188 110.2081 119.7463 121.452 118.7864 119.6793 121.6888 118.4876 120.9378 119.4113 119.6489 120.3407 119.3845 120.2657 115.5011 123.61 120.8886 121.44 118.2693 120.2832 120.0838 120.6794 119.2345 119.9262 119.9682 120.1047 120.4851 119.7014 119.813 120.1219 120.7735 119.1045 119.9916 120.0538 119.9509 119.5226 120.221 120.2561 111.1239 110.6693 105.0641 110.1947 109.757 109.9152 -DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 8 8 8 6 6 29 29 29 19 19 11 11 11 32 32 33 33 2 2 2 7 7 7 20 20 20 2 2 6 6 20 20 5 5 10 10 5 5 9 9 1 1 12 12 1 1 11 11 7 7 23 23 7 7 24 24 3 3 8 8 8 8 25 25 11 11 26 26 9 9 27 27 10 10 28 28 4 4 13 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 8 8 5 5 5 11 11 19 19 19 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 17 17 17 5 21 22 11 12 6 7 20 8 13 34 35 36 13 17 13 17 1 21 22 1 21 22 1 21 22 9 10 9 10 9 10 14 23 14 23 15 24 15 24 3 13 3 13 17 25 17 25 18 27 18 27 18 28 18 28 16 26 16 26 16 30 16 30 4 17 4 17 15 31 15 31 14 31 14 31 12 30 12 -113.0225 126.6063 7.2985 106.1474 -78.2861 -54.9253 73.9322 -168.8722 179.4233 -0.7781 61.3967 -61.3749 180.034 -179.8436 0.271 -0.6004 179.5142 62.356 -179.4717 -57.968 -65.8094 52.3629 173.8666 174.9861 -66.8416 54.6621 117.8251 -60.7355 -115.303 66.1364 2.9046 -175.656 -179.0021 0.4772 -0.4031 179.0761 178.9299 -2.1681 0.3558 179.2579 -4.848 175.3474 179.4439 -0.3607 -175.8448 3.1672 -0.2272 178.7849 0.2166 179.8629 -179.2614 0.3849 -0.1246 179.6345 -179.0169 0.7421 -179.2054 0.2512 0.5827 -179.9606 0.5878 179.882 -178.4046 0.8896 179.8948 -0.218 0.4303 -179.6825 0.0224 179.8596 -179.6234 0.2138 -0.0674 -179.9046 -179.8262 0.3366 179.5279 0.2329 -0.3586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,18,14,15,9,10,17,12,13,6,7,16,5,8,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3/rA:36OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s7;s7;s3s8;s8;s11;s9;s10;s4s13;s12s16;s14s15;s3;s5;s6;s6;s9;s10;s12;s13;s14;s15;s2;s17;s18;s4;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.819408 0.000000 2.778949 4.818522 0.000000 5.562343 8.375445 4.810940 0.000000 2.417035 1.433078 4.740687 7.691899 0.000000 1.420553 2.409323 3.398057 6.330695 1.536465 0.000000 2.943202 2.389196 5.647764 7.814647 1.491412 2.529945 0.000000 1.370999 4.187212 2.394067 4.191389 3.640756 2.378286 3.984402 0.000000 3.974162 3.632251 6.603742 8.179972 2.500059 3.358066 1.394844 4.765684 0.000000 3.184619 2.759039 5.913764 7.936164 2.500012 3.357900 1.394785 4.178992 2.415844 0.000000 2.394003 5.012197 1.362330 3.705278 4.641182 3.224982 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2.816022 1.411708 5.814751 6.735055 7.161957 2.443676 0.000000 4.267216 5.627621 3.774767 1.398033 6.103899 5.172859 7.083808 2.855648 8.445220 6.907875 2.456423 2.452407 1.425283 9.477448 8.132531 0.000000 3.756697 5.622886 4.233740 2.452193 5.764328 4.557786 6.761150 2.458404 8.049040 6.704546 2.824071 1.409353 2.455096 9.104343 7.935836 1.422553 0.000000 5.341224 5.121821 6.160825 10.692508 4.376808 5.220714 2.847491 6.642365 2.447449 2.454539 7.023373 7.786067 8.403752 1.412878 1.415664 9.342478 9.057489 0.000000 4.200129 3.685616 1.466882 5.173063 4.781772 5.003647 5.236894 3.746893 6.545423 4.750292 2.470823 4.904724 2.888786 7.309633 5.751759 4.313850 5.143337 6.969870 0.000000 3.420958 2.045307 4.566539 8.127891 1.107555 2.142247 2.150191 4.346146 2.584807 3.458937 4.917578 5.242335 6.155578 3.997398 4.605961 6.823246 6.415444 4.826661 5.665706 0.000000 2.098609 3.432991 4.581314 7.280438 2.195049 1.105654 2.794338 3.214586 3.545567 3.498619 4.387075 3.719198 5.608926 4.653708 4.613013 5.914125 5.097479 5.104316 6.008971 2.528288 0.000000 2.130224 2.706382 3.851784 6.088297 2.179804 1.106794 3.518491 2.516723 4.484506 4.263585 3.468956 2.993383 4.505203 5.784820 5.610221 4.791693 4.142095 6.261214 5.177944 2.427532 1.814632 0.000000 4.871117 3.783942 6.120612 10.170638 2.740124 3.822652 2.177102 6.108204 1.097762 3.437226 6.711707 7.064826 8.064241 2.177421 3.913729 8.815310 8.359815 3.439892 7.135697 2.307192 3.680024 4.475710 0.000000 2.487737 3.011087 2.846552 7.290885 2.778338 3.120380 2.177546 3.476272 3.433380 1.094487 3.636252 4.768632 4.986379 3.922500 2.179062 5.973478 5.872715 3.446541 3.870637 3.834137 3.580087 4.063451 4.340654 0.000000 2.681930 5.118349 4.553390 4.625785 4.700530 3.211201 5.572199 2.156000 6.688207 5.687724 3.422295 1.095578 3.915754 7.715147 6.861412 3.447889 2.178032 7.794002 5.862593 5.264362 3.349896 2.978477 6.944563 5.101156 0.000000 4.632854 5.098823 2.760148 2.673686 5.993212 5.578149 6.814390 3.460006 8.204798 6.469360 2.182204 3.915297 1.094883 9.139548 7.614680 2.180476 3.444641 8.882904 2.562990 6.802261 6.529209 5.385770 8.675969 5.481275 5.010628 0.000000 6.361049 5.656526 7.466418 11.885156 4.727894 5.723263 3.453045 7.716114 2.179571 3.924265 8.247497 8.757316 9.651507 1.096194 3.439529 10.507833 10.093432 2.179805 8.346052 4.668445 5.440531 6.607311 2.504871 5.018679 8.622883 10.195475 0.000000 4.788066 5.163088 5.126392 9.535453 4.746644 5.281494 3.447839 5.856836 3.912402 2.174574 6.010789 7.039319 7.273531 3.437298 1.096387 8.267549 8.154836 2.179335 5.792455 5.581117 5.378573 6.336719 5.010114 2.506619 7.226752 7.654846 4.346267 0.000000 2.540810 1.003551 1.799978 6.193447 2.029285 2.618146 2.800828 2.881748 4.079064 2.965650 2.636200 4.204826 3.867568 5.133643 4.295556 4.949320 5.074935 5.224849 2.783202 2.885819 3.640733 2.931734 4.496840 2.514954 4.793242 4.270000 6.117392 4.840490 0.000000 4.638066 6.595689 5.329239 2.696752 6.639997 5.330784 7.658482 3.446642 8.894203 7.650383 3.919936 2.175833 3.450888 9.958639 8.861046 2.186612 1.095888 9.946852 6.217929 7.211429 5.730518 4.838846 9.151783 6.855018 2.510704 4.353108 10.918583 9.083387 6.110441 0.000000 6.336545 6.184875 7.086817 11.625164 5.472953 6.285285 3.943659 7.624960 3.442549 3.447474 7.978422 8.754567 9.337760 2.181032 2.183919 10.289249 10.016506 1.096170 7.811910 5.900202 6.115793 7.338338 4.346863 4.352021 8.746124 9.782947 2.514454 2.513089 6.253260 10.897609 0.000000 6.247873 7.632530 5.832503 1.015163 8.099646 7.070906 9.141560 4.851118 10.479747 8.990673 4.555582 4.064815 3.369564 11.535997 10.197769 2.104497 2.665119 11.411687 6.163862 8.730699 7.714623 6.553007 10.793174 8.052898 4.787530 3.686046 12.553869 10.292733 7.007759 2.477439 12.348626 0.000000 6.245971 7.157938 5.070265 1.015082 7.893830 7.145957 8.868352 4.855841 10.250011 8.609942 4.065045 4.558466 2.663878 11.258989 9.784672 2.110517 3.376522 11.052560 5.016124 8.596704 7.963370 6.721078 10.632492 7.619044 5.518815 2.456887 12.305494 9.815172 6.438602 3.709072 11.966877 1.742457 0.000000 4.745936 3.875608 2.132136 4.926003 5.136650 5.362621 5.826089 4.118469 7.095774 5.557846 2.793288 5.133238 2.873090 7.979949 6.644034 4.229757 5.190695 7.785596 1.106509 5.878654 6.432858 5.320205 7.551979 4.751397 6.135680 2.354099 8.979658 6.781934 3.128864 6.220872 8.671029 5.919188 4.667371 0.000000 4.688842 4.690327 2.125876 4.940002 5.659178 5.714576 6.005795 4.104778 7.341835 5.325187 2.785815 5.124695 2.877221 8.005279 6.202131 4.237451 5.192845 7.509152 1.105712 6.607812 6.655799 5.925644 8.012363 4.346040 6.118006 2.370144 9.066699 6.059907 3.735447 6.223484 8.276960 5.934086 4.688287 1.814299 0.000000 4.591517 3.605998 2.049349 6.271946 4.730702 5.260506 4.948475 4.447552 6.146611 4.402623 3.343232 5.724928 3.959435 6.786168 5.252412 5.379960 6.120541 6.401393 1.099783 5.590032 6.231563 5.572429 6.782659 3.666614 6.602647 3.657583 7.787850 5.281906 2.806171 7.208890 7.185420 7.260406 6.105220 1.804605 1.805702 0.000000 0.9040443 0.1820106 0.1701527 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9699 LenP2D= 31200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.83D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -860.732049193780 -860.824990556657 -0.092941362877 -861.021449865603 -0.196459308946 -861.037998443377 -0.016548577774 -861.045557674852 -0.007559231475 -861.046707039246 -0.001149364395 -861.046734224453 -0.000027185206 -861.046741872247 -0.000007647795 -861.046741920067 -0.000000047819 -861.046742075731 -0.000000155665 -861.046742154353 -0.000000078622 -861.046742253534 -0.000000099181 -861.046742265541 -0.000000012007 -861.046742265736 -0.000000000196 -861.046742265801 -0.000000000065 -861.046742265816 -0.000000000014 -861.046742266 16 8.581168796232e+02 -4.799333541564e+03 1.685875666756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88196581e+00 3.23367863e-01 1.14633468e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018754497 -0.009713960 -0.027278875 -0.014453300 -0.005200941 -0.024214405 -0.023064552 -0.027633385 -0.001787021 -0.007571902 -0.007197063 -0.000854659 0.008897516 -0.003737042 0.006934237 -0.006760284 -0.003352812 0.017016957 0.002755111 -0.008477706 -0.001201342 -0.010389845 0.003624127 0.002369327 -0.000360085 0.001191764 0.008764376 0.003695193 -0.000628593 -0.015340634 0.026581411 0.010757766 0.001263083 0.003547335 0.009538881 0.001245154 0.010926151 0.006462487 0.000505228 -0.003905745 0.007343075 0.008349154 -0.001060167 0.002601398 -0.007986017 0.021904749 0.021963109 0.003113893 -0.012484522 0.014041566 -0.000045753 -0.007552709 0.011548635 -0.003501927 0.007658822 -0.018486459 -0.001202827 0.000283114 0.003114092 0.015413795 0.000840014 0.005724104 0.006514183 0.003212063 -0.010054692 0.006802621 0.000749704 -0.003251117 0.006760795 0.003133213 -0.006708288 0.001275801 -0.006573663 -0.001809088 -0.000848085 0.003373140 -0.005230807 -0.000400748 -0.003103319 0.003825592 0.004831173 -0.000579001 0.001384867 -0.006439172 0.008809246 -0.014422072 -0.000193665 0.000507864 0.006469319 0.000265618 -0.004004525 0.005610379 -0.001607190 0.001518069 0.002962139 0.000218385 0.003715428 0.001320127 0.000274445 0.006419600 0.005464705 0.004848153 0.006470961 0.006017378 -0.003045542 -0.004380589 -0.005061487 -0.000818517 0.027633385 0.009168387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -861.078537987798 -861.078597337193 -0.000059349395 -861.078596291438 0.000001045755 -861.078614781242 -0.000018489804 -861.078615214033 -0.000000432791 -861.078615071436 0.000000142597 -861.078615270650 -0.000000199214 -861.078615273799 -0.000000003149 -861.078615274019 -0.000000000221 -861.078615274001 0.000000000018 -861.078615274 10 8.567982719363e+02 -4.792278457917e+03 1.683039987350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 V V V V -18.809046 -18.767790 -18.724628 -14.011612 -9.969077 -9.959314 -9.956628 -9.947382 -9.940026 -9.939940 -9.906836 -9.905776 -9.899983 -9.897214 -9.893580 -9.893045 -9.892061 -9.891643 -9.885588 -0.980923 -0.940610 -0.894887 -0.844212 -0.763489 -0.760417 -0.694379 -0.687530 -0.669589 -0.658888 -0.645307 -0.628549 -0.570151 -0.554400 -0.541327 -0.531297 -0.509897 -0.493129 -0.486234 -0.462182 -0.450303 -0.431819 -0.430191 -0.422620 -0.415012 -0.407042 -0.395001 -0.393571 -0.387021 -0.381257 -0.365488 -0.359702 -0.355475 -0.347819 -0.337300 -0.324992 -0.313474 -0.310332 -0.304050 -0.296787 -0.283832 -0.279415 -0.251381 -0.248459 -0.225713 -0.211544 -0.208397 -0.204552 -0.190474 -0.166939 -0.032329 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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|V|V|V|V -18.80905 -18.76779 -18.72463 -14.01161 -9.96908 -9.95931 -9.95663 -9.94738 -9.94003 -9.93994 -9.90684 -9.90578 -9.89998 -9.89721 -9.89358 -9.89304 -9.89206 -9.89164 -9.88559 -0.98092 -0.94061 -0.89489 -0.84421 -0.76349 -0.76042 -0.69438 -0.68753 -0.66959 -0.65889 -0.64531 -0.62855 -0.57015 -0.55440 -0.54133 -0.53130 -0.50990 -0.49313 -0.48623 -0.46218 -0.45030 -0.43182 -0.43019 -0.42262 -0.41501 -0.40704 -0.39500 -0.39357 -0.38702 -0.38126 -0.36549 -0.35970 -0.35548 -0.34782 -0.33730 -0.32499 -0.31347 -0.31033 -0.30405 -0.29679 -0.28383 -0.27941 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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|35 H 1S|2S|36 H 1S|2S 1.13230 0.85944 0.93607 0.92234 1.00346 1.35260 1.07693 0.22643 0.48267 0.31231 1.13232 0.85949 0.94065 0.91973 1.15238 1.13296 1.15884 0.38272 0.41796 0.36732 1.13229 0.85943 0.93584 0.91884 1.16569 1.01473 1.25624 0.39245 0.21202 0.44988 1.15901 0.83144 0.80888 0.75743 0.94853 1.01901 1.19046 0.19777 0.27892 0.51659 1.17443 0.81394 0.73713 0.62981 0.83407 0.78605 0.93401 0.08646 0.06550 0.23027 1.17449 0.81406 0.74910 0.62887 0.91555 0.92442 0.72617 0.15915 0.14466 0.09597 1.17441 0.81397 0.75897 0.37645 0.90545 0.76474 0.91009 -0.19454 0.20484 -0.24798 1.17433 0.81401 0.75850 0.32747 0.75533 0.92039 0.88795 -0.02818 0.01989 0.18665 1.17440 0.81405 0.75210 0.55868 0.91539 0.76224 0.93204 0.08220 0.26028 0.21584 1.17439 0.81400 0.75459 0.55475 0.94958 0.74707 0.91455 0.17242 0.23080 0.05410 1.17445 0.81390 0.77295 0.32228 0.89521 0.80029 0.83568 -0.05380 -0.02448 0.16211 1.17438 0.81407 0.75231 0.53529 0.92123 0.90158 0.79457 0.02634 0.13997 0.24036 1.17421 0.81416 0.73599 0.54383 0.89463 0.90484 0.86768 0.19533 0.13667 0.28215 1.17442 0.81416 0.75544 0.51530 0.93035 0.75750 0.91614 0.12954 0.24961 -0.02423 1.17442 0.81413 0.75486 0.52610 0.91251 0.75432 0.93682 -0.04227 0.25347 0.15667 1.17443 0.81406 0.76719 0.32451 0.82633 0.92112 0.80911 -0.06838 -0.22067 0.09669 1.17429 0.81419 0.74072 0.54307 0.90933 0.89302 0.83970 0.15912 0.12677 0.24185 1.17442 0.81418 0.75514 0.53070 0.92582 0.75756 0.91835 0.08679 0.24862 0.03346 1.17435 0.81430 0.74835 0.69103 0.94011 0.77285 0.91970 0.19931 0.10917 0.16185 0.51670 0.27104 0.51403 0.26833 0.51224 0.26381 0.51665 0.25830 0.51193 0.21412 0.51257 0.24865 0.51474 0.25127 0.51667 0.26176 0.51668 0.26318 0.46601 0.14116 0.51456 0.26641 0.51647 0.26001 0.49540 0.19678 0.49617 0.19970 0.51116 0.26052 0.51160 0.25973 0.51186 0.23513 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.304547 -0.464383 -0.337424 -0.708017 -0.291680 -0.332431 0.533583 0.183663 -0.467230 -0.366265 0.301402 -0.300090 -0.549498 -0.218238 -0.241017 0.555621 -0.442049 -0.245040 -0.531032 0.212260 0.217643 0.223943 0.225052 0.273952 0.238782 0.233994 0.221570 0.220132 0.392835 0.219034 0.223526 0.307818 0.304131 0.228325 0.228667 0.253010 0.00000 2.00786582e+00 1.61235453e-01 -4.32463855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1035 0.4098 -1.0992 5.2366 -76.6478 -109.5887 -107.7356 -0.6713 -6.1281 12.5480 21.3429 -11.5980 -9.7449 -0.6713 -6.1281 12.5480 134.4356 -3.7101 -41.2046 39.8955 11.1761 -32.6051 -37.9491 -7.0990 -18.0932 16.6754 -5035.8885 -1087.4745 -779.7885 -289.0408 15.6377 -563.0657 -40.5713 124.5017 -90.6992 -1231.4724 -1227.5805 -341.6029 24.7376 61.1614 -210.4084 0 -861.0786153 9.303E-9 5.46E-5 15.8679039,-8.6228377,-7.2450663,-0.4991012,-4.5560974,9.3290992 C01 [X(C15H17N1O3)] 2.0078658 0.1612355 -0.4324639 @ 0.000083797 0.000144180 -0.000236177 -0.000047775 0.000101826 -0.000037916 0.000050588 0.000017397 -0.000017501 -0.000028900 -0.000013964 0.000008209 0.000116778 -0.000062867 0.000154194 -0.000097991 -0.000140514 0.000068249 0.000031623 -0.000016636 -0.000107169 -0.000079026 0.000037181 0.000142497 -0.000031616 0.000033892 -0.000009806 0.000066525 -0.000015419 0.000042314 -0.000009388 -0.000158752 -0.000022121 0.000097338 0.000014844 -0.000023130 0.000010223 0.000068437 0.000016188 0.000012463 0.000000409 0.000043133 -0.000083902 0.000000068 0.000010029 0.000028748 -0.000046216 -0.000031922 -0.000058019 0.000027898 0.000003523 0.000008227 -0.000003551 -0.000058974 -0.000070664 0.000022950 0.000014530 -0.000031810 0.000029607 0.000036186 -0.000014527 -0.000047468 -0.000030870 0.000045047 -0.000006361 0.000009136 -0.000001160 -0.000005062 0.000010810 -0.000021164 0.000005724 0.000010492 -0.000039729 -0.000013475 0.000005081 -0.000021274 -0.000037706 -0.000010776 0.000002815 0.000004945 0.000010833 0.000017196 -0.000003891 -0.000005242 -0.000047555 0.000077497 0.000025009 0.000013657 -0.000005602 -0.000001720 -0.000003813 0.000001680 0.000006810 0.000003987 -0.000002564 0.000002715 0.000004664 0.000010762 -0.000012183 0.000053905 0.000003163 -0.000008240 0.000027124 -0.000019256 -0.000006857 0.000013607 -0.000003156 0.000000667 242.16539999999986 AuxInfo=1/0/N:19,18,14,15,9,10,17,12,13,6,7,16,5,8,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3/rA:36OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s7;s7;s3s8;s8;s11;s9;s10;s4s13;s12s16;s14s15;s3;s5;s6;s6;s9;s10;s12;s13;s14;s15;s2;s17;s18;s4;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000027240 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,18,14,15,9,10,17,12,13,6,7,16,5,8,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3/rA:36OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s7;s7;s3s8;s8;s11;s9;s10;s4s13;s12s16;s14s15;s3;s5;s6;s6;s9;s10;s12;s13;s14;s15;s2;s17;s18;s4;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3336.inp" -scrdir="/scratch/" chk=000027240-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 000027240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000077 0.122454 0.028867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.079462e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1391.3615651177 224 524 224 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,18,14,15,9,10,17,12,13,6,7,16,5,8,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3/rA:36OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s7;s7;s3s8;s8;s11;s9;s10;s4s13;s12s16;s14s15;s3;s5;s6;s6;s9;s10;s12;s13;s14;s15;s2;s17;s18;s4;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.949067 0.000000 2.734700 2.788542 0.000000 5.664890 6.870826 4.932856 0.000000 2.495089 1.466504 3.605659 7.445676 0.000000 1.490366 2.473468 3.603652 6.542690 1.547121 0.000000 3.089910 2.495887 4.156939 8.451640 1.529609 2.581525 0.000000 1.413755 3.474613 2.398796 4.253672 3.503832 2.479523 4.348144 0.000000 4.384095 3.569125 5.542548 9.816295 2.548988 3.632425 1.416754 5.684856 0.000000 3.066871 3.123484 3.765899 8.252713 2.573970 3.240464 1.420573 4.263147 2.442036 0.000000 2.453887 3.467229 1.412002 3.732387 4.026640 3.470576 4.827036 1.424339 6.227334 4.570195 0.000000 2.465236 4.677249 3.691669 3.734176 4.567012 3.254391 5.496545 1.409142 6.743696 5.502038 2.434967 0.000000 3.747980 4.660842 2.487102 2.446602 5.346108 4.718234 6.225564 2.465483 7.619664 5.955555 1.409939 2.820432 0.000000 5.356589 4.766352 6.407623 10.851217 3.857805 4.842950 2.463221 6.700380 1.414245 2.828094 7.195378 7.786713 8.600113 0.000000 4.338612 4.436147 4.945137 9.455531 3.868029 4.550655 2.457029 5.539704 2.816021 1.411707 5.814751 6.735055 7.161956 2.443676 0.000000 4.267215 5.627620 3.774767 1.398033 6.103898 5.172858 7.083807 2.855648 8.445220 6.907875 2.456422 2.452407 1.425283 9.477448 8.132531 0.000000 3.756697 5.622885 4.233740 2.452193 5.764327 4.557785 6.761150 2.458404 8.049040 6.704546 2.824070 1.409352 2.455097 9.104343 7.935835 1.422553 0.000000 5.341224 5.121821 6.160825 10.692507 4.376809 5.220714 2.847491 6.642364 2.447449 2.454539 7.023373 7.786067 8.403751 1.412877 1.415663 9.342477 9.057488 0.000000 4.200129 3.685616 1.466881 5.173062 4.781772 5.003647 5.236894 3.746893 6.545423 4.750292 2.470824 4.904724 2.888785 7.309634 5.751759 4.313849 5.143337 6.969870 0.000000 3.420959 2.045307 4.566540 8.127891 1.107555 2.142247 2.150191 4.346147 2.584807 3.458937 4.917579 5.242336 6.155578 3.997398 4.605961 6.823246 6.415444 4.826661 5.665707 0.000000 2.098609 3.432991 4.581314 7.280438 2.195049 1.105653 2.794338 3.214586 3.545567 3.498619 4.387075 3.719197 5.608925 4.653708 4.613013 5.914124 5.097479 5.104316 6.008970 2.528289 0.000000 2.130225 2.706383 3.851784 6.088297 2.179804 1.106794 3.518491 2.516723 4.484506 4.263585 3.468956 2.993383 4.505204 5.784820 5.610221 4.791693 4.142094 6.261214 5.177944 2.427533 1.814632 0.000000 4.871117 3.783943 6.120612 10.170638 2.740124 3.822652 2.177101 6.108203 1.097762 3.437226 6.711708 7.064826 8.064241 2.177422 3.913729 8.815309 8.359814 3.439892 7.135697 2.307191 3.680024 4.475710 0.000000 2.487737 3.011087 2.846552 7.290885 2.778338 3.120380 2.177546 3.476272 3.433379 1.094487 3.636253 4.768633 4.986379 3.922500 2.179062 5.973477 5.872714 3.446541 3.870637 3.834137 3.580087 4.063451 4.340654 0.000000 2.681929 5.118350 4.553390 4.625784 4.700530 3.211201 5.572198 2.155999 6.688207 5.687725 3.422294 1.095577 3.915754 7.715147 6.861412 3.447889 2.178031 7.794002 5.862593 5.264362 3.349896 2.978477 6.944563 5.101156 0.000000 4.632854 5.098822 2.760148 2.673686 5.993211 5.578149 6.814390 3.460005 8.204798 6.469360 2.182204 3.915296 1.094882 9.139547 7.614679 2.180475 3.444641 8.882903 2.562990 6.802260 6.529208 5.385770 8.675968 5.481275 5.010627 0.000000 6.361050 5.656527 7.466418 11.885156 4.727895 5.723263 3.453045 7.716114 2.179571 3.924265 8.247498 8.757316 9.651507 1.096194 3.439528 10.507833 10.093432 2.179806 8.346052 4.668445 5.440531 6.607311 2.504871 5.018679 8.622883 10.195475 0.000000 4.788066 5.163089 5.126393 9.535453 4.746644 5.281494 3.447840 5.856836 3.912402 2.174574 6.010790 7.039320 7.273531 3.437299 1.096387 8.267549 8.154837 2.179335 5.792456 5.581117 5.378574 6.336719 5.010114 2.506619 7.226753 7.654846 4.346267 0.000000 2.540811 1.003551 1.799978 6.193447 2.029285 2.618147 2.800829 2.881749 4.079064 2.965650 2.636200 4.204826 3.867567 5.133644 4.295556 4.949319 5.074935 5.224849 2.783202 2.885819 3.640734 2.931735 4.496840 2.514954 4.793242 4.269999 6.117392 4.840491 0.000000 4.638065 6.595690 5.329240 2.696752 6.639997 5.330784 7.658482 3.446642 8.894203 7.650384 3.919935 2.175832 3.450889 9.958639 8.861045 2.186612 1.095888 9.946852 6.217929 7.211430 5.730517 4.838847 9.151783 6.855018 2.510704 4.353107 10.918583 9.083388 6.110441 0.000000 6.336545 6.184875 7.086817 11.625163 5.472953 6.285285 3.943659 7.624959 3.442549 3.447473 7.978422 8.754567 9.337760 2.181032 2.183919 10.289249 10.016505 1.096170 7.811910 5.900202 6.115793 7.338338 4.346863 4.352021 8.746124 9.782946 2.514453 2.513089 6.253260 10.897609 0.000000 6.247873 7.632529 5.832504 1.015163 8.099645 7.070906 9.141560 4.851118 10.479747 8.990673 4.555581 4.064815 3.369565 11.535997 10.197768 2.104498 2.665119 11.411687 6.163861 8.730699 7.714623 6.553007 10.793174 8.052898 4.787529 3.686046 12.553869 10.292734 7.007759 2.477439 12.348626 0.000000 6.245970 7.157938 5.070265 1.015082 7.893829 7.145957 8.868351 4.855841 10.250011 8.609942 4.065044 4.558466 2.663877 11.258989 9.784671 2.110517 3.376522 11.052559 5.016123 8.596703 7.963370 6.721078 10.632491 7.619044 5.518814 2.456887 12.305494 9.815172 6.438601 3.709072 11.966876 1.742457 0.000000 4.745937 3.875608 2.132136 4.926003 5.136651 5.362622 5.826090 4.118469 7.095775 5.557847 2.793289 5.133239 2.873090 7.979950 6.644034 4.229756 5.190695 7.785596 1.106509 5.878655 6.432859 5.320206 7.551979 4.751397 6.135680 2.354099 8.979658 6.781935 3.128864 6.220872 8.671030 5.919187 4.667370 0.000000 4.688843 4.690328 2.125876 4.940002 5.659178 5.714576 6.005796 4.104779 7.341835 5.325187 2.785816 5.124696 2.877222 8.005279 6.202131 4.237451 5.192846 7.509152 1.105712 6.607813 6.655799 5.925645 8.012363 4.346041 6.118006 2.370144 9.066699 6.059908 3.735448 6.223484 8.276960 5.934086 4.688287 1.814299 0.000000 4.591518 3.605998 2.049349 6.271946 4.730702 5.260507 4.948476 4.447552 6.146610 4.402623 3.343233 5.724928 3.959435 6.786169 5.252412 5.379959 6.120541 6.401393 1.099783 5.590032 6.231563 5.572430 6.782659 3.666614 6.602646 3.657583 7.787850 5.281905 2.806171 7.208890 7.185420 7.260406 6.105220 1.804606 1.805702 0.000000 C15H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,18,14,15,9,10,17,12,13,6,7,16,5,8,11,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3/rA:36OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s7;s7;s3s8;s8;s11;s9;s10;s4s13;s12s16;s14s15;s3;s5;s6;s6;s9;s10;s12;s13;s14;s15;s2;s17;s18;s4;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9040442 0.1820106 0.1701527 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= 11026 NPrTT= 56395 LenC2= 9699 LenP2D= 31200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.83D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -860.799139008007 -860.878162130593 -0.079023122586 -861.044851389703 -0.166689259110 -861.063282146958 -0.018430757254 -861.076498559210 -0.013216412252 -861.078496149412 -0.001997590202 -861.078537837083 -0.000041687671 -861.078548274715 -0.000010437631 -861.078605557363 -0.000057282648 -861.078605479988 0.000000077375 -861.078605952570 -0.000000472583 -861.078606039184 -0.000000086614 -861.078606051995 -0.000000012810 -861.078606052611 -0.000000000617 -861.078606052656 -0.000000000045 -861.078606052710 -0.000000000055 -861.078606053 16 8.567983655548e+02 -4.792278697454e+03 1.683040160729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238467. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.86D+02 1.04D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.41D+02 1.75D+00. 108 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.61D-01 7.26D-02. 108 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.77D-04 1.99D-03. 76 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.86D-08 1.31D-05. 6 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.44D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.20D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 517 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.887 -1.995 160.007 -2.316 -9.115 121.526 448.018 -13.325 301.088 -7.214 -24.895 222.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2695.800S 2017-04-30T06:48:58.000+02:00 -18.80904 -18.76778 -18.72463 -14.01160 -9.96906 -9.95932 -9.95662 -9.94737 -9.94003 -9.93994 -9.90682 -9.90577 -9.89998 -9.89722 -9.89359 -9.89305 -9.89207 -9.89165 -9.88560 -0.98092 -0.94061 -0.89489 -0.84420 -0.76349 -0.76042 -0.69438 -0.68753 -0.66959 -0.65889 -0.64531 -0.62855 -0.57015 -0.55440 -0.54132 -0.53130 -0.50990 -0.49312 -0.48623 -0.46218 -0.45030 -0.43182 -0.43019 -0.42262 -0.41501 -0.40705 -0.39500 -0.39357 -0.38702 -0.38126 -0.36549 -0.35970 -0.35548 -0.34781 -0.33730 -0.32499 -0.31348 -0.31033 -0.30405 -0.29679 -0.28384 -0.27941 -0.25138 -0.24845 -0.22571 -0.21155 -0.20839 -0.20455 -0.19048 -0.16693 -0.03233 -0.02596 -0.02297 -0.01501 0.01997 0.05214 0.06284 0.08227 0.09346 0.09889 0.10230 0.10820 0.11322 0.12125 0.12452 0.13781 0.14219 0.14824 0.14925 0.15636 0.15828 0.16122 0.17055 0.17316 0.17955 0.18524 0.19297 0.19803 0.21587 0.21983 0.23235 0.23660 0.24211 0.24655 0.25581 0.26053 0.27032 0.27313 0.28782 0.28986 0.29371 0.30054 0.30530 0.30783 0.32172 0.33128 0.34058 0.34648 0.35203 0.36012 0.36329 0.36461 0.36868 0.37624 0.37757 0.38218 0.38767 0.39686 0.40305 0.40843 0.41734 0.41978 0.42121 0.42336 0.43111 0.43857 0.44677 0.44950 0.45542 0.46003 0.47615 0.49955 0.50148 0.50389 0.51368 0.52264 0.52906 0.55976 0.58303 0.61157 0.61721 0.62338 0.63728 0.65178 0.66074 0.66388 0.67638 0.68506 0.69258 0.70333 0.72101 0.75372 0.77117 0.78945 0.80326 0.83258 0.85355 0.87552 0.89134 0.90270 0.91403 0.92181 0.93128 0.94472 0.95333 0.96557 0.98583 1.00324 1.01671 1.02700 1.04919 1.05713 1.05980 1.07046 1.08560 1.09585 1.11940 1.12620 1.13952 1.15235 1.17652 1.18350 1.20780 1.23011 1.25794 1.30348 1.32009 1.35549 1.37347 1.39179 1.42719 1.45056 1.51524 1.70173 1.78768 1.83079 22.27153 22.32151 22.50688 22.52233 22.54371 22.57230 22.57760 22.59225 22.64772 22.66541 22.68617 22.69623 22.70520 22.77973 22.79659 31.48967 41.54147 41.56028 41.59908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.304550 -0.464379 -0.337457 -0.708082 -0.291830 -0.332434 0.533418 0.183743 -0.467070 -0.366196 0.301527 -0.300078 -0.549564 -0.218231 -0.241004 0.555676 -0.442043 -0.245063 -0.531088 0.212279 0.217674 0.223949 0.225009 0.273969 0.238773 0.233975 0.221565 0.220135 0.392849 0.219019 0.223541 0.307814 0.304128 0.228339 0.228676 0.253010 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 N C C C C C C C C C C C C C C C -0.304550 -0.071530 -0.337457 -0.096140 -0.079551 0.109190 0.533418 0.183743 -0.242061 -0.092227 0.301527 -0.061305 -0.315589 0.003334 -0.020869 0.555676 -0.223023 -0.021523 0.178936 0.00000 -2.01923420e+00 3.81833600e-01 -1.42681100e-01 2.63887011e+02 -1.99535081e+00 1.60007149e+02 -2.31570279e+00 -9.11526600e+00 1.21525799e+02 -8.2312 -1.1852 -0.0011 -0.0007 -0.0005 6.4220 15.9026 24.6861 36.9531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6786 24.1571 36.8500 78.2539 86.4930 99.8869 132.5622 184.4114 190.8875 203.5008 215.6596 231.9301 272.1336 292.4101 311.3179 327.2273 332.5428 352.1534 371.9053 397.5714 402.0199 442.9749 484.9074 508.2061 532.3102 542.3166 560.8606 615.1884 621.2852 669.6801 692.0696 706.6217 710.1879 712.4362 736.4305 772.8352 794.4460 799.4557 827.3228 852.9896 872.5593 915.1313 920.4251 923.1456 932.2937 975.1162 989.1359 993.1509 995.4733 1016.4339 1032.4486 1041.2060 1049.7350 1081.9103 1108.7551 1117.0598 1151.0582 1170.2044 1170.5214 1188.6009 1192.0797 1209.3558 1234.7542 1258.3726 1269.9434 1306.4168 1331.6931 1343.2695 1355.1879 1377.2414 1387.0257 1402.2138 1427.8302 1438.4607 1442.2956 1454.7847 1467.5046 1472.4919 1482.6184 1507.9641 1585.9767 1592.7068 1612.9273 1629.4764 1644.0851 2971.9578 2987.5863 3012.6979 3065.9809 3066.4824 3109.6359 3121.2881 3129.5815 3130.4139 3135.2868 3146.4512 3153.6553 3156.3986 3167.0029 3316.2012 3572.5107 3712.6365 4.6653 4.4143 4.7785 4.8668 3.3607 5.1491 4.3899 4.1345 2.7405 2.9941 2.5715 4.7808 2.0156 5.1967 3.3452 1.1626 4.6912 1.1262 3.1887 4.7831 2.8283 3.4011 3.5524 4.0602 5.8289 4.1223 3.6643 6.2005 3.1885 5.2111 1.2800 3.1650 5.8365 1.3599 3.3602 2.1218 3.5651 1.5719 2.0405 1.2487 3.6328 1.9676 3.5951 1.4778 2.3475 1.4050 4.1555 1.4490 3.9541 3.1226 2.4485 1.5682 2.2599 1.6121 2.4340 1.2596 1.3966 1.2046 1.3829 1.6134 1.1463 2.0655 1.2786 1.5087 1.4461 1.5152 2.8875 1.4353 1.3280 5.4048 5.1259 1.1952 1.5102 1.1077 2.0861 2.1236 1.0528 1.0832 2.2774 3.2049 7.5747 5.9930 6.0281 3.3778 1.3861 1.0319 1.0582 1.0826 1.1085 1.1052 1.0867 1.0868 1.0996 1.0890 1.0930 1.0905 1.0975 1.0964 1.0976 1.0685 1.0449 1.1040 0.0007 0.0015 0.0038 0.0176 0.0148 0.0303 0.0455 0.0828 0.0588 0.0731 0.0705 0.1515 0.0879 0.2618 0.1910 0.0733 0.3057 0.0823 0.2599 0.4454 0.2693 0.3932 0.4921 0.6178 0.9731 0.7143 0.6791 1.3826 0.7251 1.3769 0.3612 0.9311 1.7344 0.4067 1.0737 0.7467 1.3257 0.5919 0.8229 0.5353 1.6296 0.9709 1.7945 0.7420 1.2022 0.7871 2.3955 0.8420 2.3087 1.9007 1.5378 1.0016 1.4672 1.1118 1.7630 0.9260 1.0902 0.9719 1.1164 1.3429 0.9598 1.7799 1.1485 1.4075 1.3741 1.5237 3.0170 1.5259 1.4369 6.0402 5.8102 1.3846 1.8140 1.3504 2.5568 2.6480 1.3359 1.3838 2.9495 4.2939 11.2255 8.9571 9.2398 5.2842 2.2074 5.3700 5.5651 5.7896 6.1396 6.1231 6.1910 6.2384 6.3453 6.2875 6.3300 6.3607 6.4313 6.4360 6.4862 6.9230 7.8574 8.9660 1.4115 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