Gaussian 09 GINC-KIMIK2029 CBGUSER 000239742 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.15059999999988 0 1 AuxInfo=1/0/N:16,17,9,8,10,15,13,7,12,14,11,6,4,3,5,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32ONN2N2NN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s3s11;s2s3;s5s6s12;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4545.inp" -scrdir="/scratch/" chk=000239742.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239742 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 15 16 16 16 17 17 17 7 10 7 11 13 12 13 11 15 14 16 17 14 15 8 18 9 19 20 10 21 22 23 24 12 14 25 26 27 28 29 30 31 32 1.4284 1.461 1.4938 1.3984 1.4334 1.4067 1.3369 1.3754 1.3606 1.3662 1.4789 1.4789 1.3918 1.3651 1.5369 1.1155 1.5369 1.1052 1.1087 1.5338 1.1052 1.1037 1.1012 1.1014 1.4409 1.4348 1.0825 1.1034 1.1081 1.0992 1.1079 1.1029 1.1026 1.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 12 11 14 14 16 14 1 1 1 2 2 8 7 7 7 9 9 19 8 8 8 10 10 21 1 1 1 9 9 23 2 2 4 3 3 11 2 2 3 5 5 6 4 4 6 5 5 5 27 27 28 5 5 5 30 30 31 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 11 13 13 13 15 16 17 17 15 2 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 4 12 12 11 14 14 3 25 25 6 12 12 6 26 26 27 28 29 28 29 29 30 31 32 31 32 32 110.091 127.2795 126.6179 106.1006 106.1989 112.9993 121.0329 122.2117 116.7018 119.4501 106.352 107.3472 105.3601 112.7527 108.7599 115.5961 105.2639 110.1272 112.6157 111.6055 112.1285 105.2279 105.6732 110.9412 111.171 111.1889 111.6788 106.2811 107.4576 106.4147 103.7009 113.45 114.2781 110.694 129.0619 106.0528 124.884 109.5548 133.2914 117.1527 112.0921 120.9036 127.0018 118.2322 124.0292 117.7367 127.7763 116.6436 115.5801 110.6386 111.2224 110.931 108.6091 106.6672 108.6263 110.5856 110.3126 111.4637 109.3648 107.4817 107.5307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 11 11 11 13 13 13 7 7 13 13 7 7 11 11 13 13 12 12 15 15 11 11 16 16 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 14 14 1 1 1 2 2 2 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 2 2 4 4 3 3 11 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 10 10 10 7 7 7 7 7 7 11 11 11 11 13 13 13 13 12 12 13 13 11 11 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 14 14 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 2 8 18 9 23 24 1 8 18 1 8 18 4 12 4 12 3 25 3 25 11 14 2 25 2 12 6 26 6 12 6 12 27 28 29 27 28 29 30 31 32 30 31 32 5 12 4 26 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 23 24 1 23 24 1 23 24 3 14 3 14 5 6 5 6 99.6473 -21.2776 -145.001 15.1447 -106.6943 136.4978 -170.8496 -53.4623 76.1217 9.7335 127.1207 -103.2953 0.3739 -179.2347 179.8868 0.2782 179.2874 -0.1766 -0.2298 -179.6938 0.1082 -179.4849 0.0738 179.4979 -179.2188 0.3227 -0.2014 179.794 -178.72 1.7872 -1.4704 179.0368 -59.7721 179.4266 58.4048 122.8326 2.0314 -118.9904 -114.5658 124.3221 4.9377 62.7962 -58.3159 -177.7003 -179.3584 0.1667 -0.0382 179.9664 18.6679 -101.764 141.1248 -98.1302 141.4379 24.3268 135.8834 15.4516 -101.6596 -9.3544 111.2646 -130.6937 110.0992 -129.2819 -11.2401 -132.1248 -11.5059 106.5359 -2.7779 114.5651 -117.2486 -123.2352 -5.8921 122.2941 118.232 -124.425 3.7613 -0.2478 179.4193 -179.8774 -0.2102 -0.9874 179.5175 179.4434 -0.0517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7921 LenP2D= 26216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.63D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00130 0.00148 0.00201 0.00614 0.00745 0.00991 0.01421 0.01683 0.01727 0.01775 0.01879 0.02139 0.02678 0.02798 0.03112 0.03912 0.04663 0.04762 0.05117 0.05244 0.05509 0.05646 0.06007 0.06464 0.06791 0.06872 0.07226 0.07315 0.07421 0.07481 0.07533 0.08446 0.09594 0.11252 0.11506 0.15164 0.15294 0.15846 0.15973 0.16016 0.16054 0.16126 0.16702 0.16931 0.19852 0.20870 0.23045 0.23706 0.24285 0.24876 0.25310 0.25580 0.26582 0.27464 0.28236 0.29158 0.30403 0.31948 0.32551 0.32675 0.32750 0.33018 0.33063 0.33166 0.33305 0.33328 0.33347 0.33452 0.33467 0.33560 0.34029 0.34257 0.34344 0.34809 0.35441 0.35762 0.36402 0.37972 0.39369 0.40527 0.43706 0.45663 0.47011 0.49903 0.50301 0.51815 0.54883 0.56973 0.67623 RFO step: Lambda=-8.73498825D-08. 1 2 3 0.00141450 0.00000266 0.00000000 0.00000250 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.75246 2.84159 2.82989 2.64872 2.64836 2.67185 2.53988 2.58602 2.58069 2.59964 2.78335 2.78312 2.61599 2.57140 2.91023 2.08393 2.92954 2.08799 2.07955 2.92224 2.08584 2.08298 2.08572 2.08764 2.70063 2.72228 2.05172 2.06857 2.07875 2.09379 2.09395 2.09264 2.09304 2.07660 1.89438 2.22250 2.19718 1.85967 1.82837 1.94175 2.15336 2.11008 2.01974 2.09379 1.89482 1.84966 1.87746 1.95370 1.89268 1.99162 1.78054 1.88847 1.95448 1.93383 1.99853 1.90317 1.79850 1.92390 1.95901 1.93530 1.95636 1.89037 1.85439 1.88307 1.86073 1.98160 1.96621 1.91113 2.22522 1.84260 2.21537 1.92082 2.33039 2.03197 1.97319 2.11615 2.19385 2.05335 2.18356 2.04628 2.23719 2.02626 2.01974 1.92953 1.91755 1.91769 1.90806 1.90549 1.88489 1.92112 1.92240 1.89846 1.89241 1.91548 1.91401 1.71525 -0.38624 -2.52319 -0.01759 -2.14840 2.08333 -2.95656 -0.92087 1.29164 0.29200 2.32768 -1.74299 0.07587 -3.06462 3.12711 -0.01338 3.06951 -0.07133 0.01658 -3.12426 0.00298 -3.13511 -0.01204 3.12877 -3.13954 0.00072 -0.00455 3.13799 -3.14157 -0.00197 -0.00110 3.13850 -0.00161 -2.10905 2.10273 3.14105 1.03360 -1.03780 -2.11039 2.08703 -0.01117 1.03017 -1.05560 3.12939 -3.13918 0.00424 0.00211 -3.14043 0.63023 -1.40977 2.77539 -1.43253 2.81065 0.71263 2.69279 0.65278 -1.44524 -0.62095 1.44526 -2.72908 1.38603 -2.83095 -0.72210 -2.73586 -0.66966 1.43919 0.40617 2.47307 -1.62506 -1.65206 0.41485 2.59991 2.51611 -1.70018 0.48488 0.00673 -3.13770 -3.13377 0.00499 -0.00892 3.13069 3.13635 -0.00723 -0.00007 0.00002 0.00003 -0.00003 -0.00004 0.00002 0.00006 0.00001 -0.00001 0.00004 0.00003 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00004 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 0.00005 0.00004 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00004 0.00003 -0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00010 0.00004 0.00000 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00009 0.00000 -0.00001 -0.00006 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-0.00001 -0.00001 0.00008 -0.00017 -0.00020 -0.00026 -0.00022 -0.00026 -0.00032 -0.00024 -0.00028 -0.00033 0.00025 0.00027 0.00023 0.00029 0.00031 0.00028 0.00037 0.00039 0.00036 0.00028 0.00000 0.00013 -0.00015 -0.00011 -0.00033 0.00025 0.00004 -0.00014 0.00006 0.00006 -0.00003 -0.00006 0.00005 0.00009 0.00004 0.00001 0.00005 0.00005 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00006 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00008 0.00008 -0.00012 0.00000 -0.00002 0.00004 -0.00001 0.00005 -0.00005 0.00000 -0.00008 0.00001 -0.00009 -0.00006 0.00015 0.00007 -0.00011 -0.00006 0.00000 0.00000 0.00014 0.00002 0.00003 0.00004 -0.00006 0.00001 -0.00005 0.00004 0.00003 0.00002 -0.00004 0.00001 -0.00007 0.00004 0.00004 0.00000 -0.00010 0.00004 -0.00002 0.00002 -0.00007 0.00001 0.00006 0.00002 0.00005 -0.00007 0.00005 0.00003 -0.00008 -0.00008 0.00007 0.00001 -0.00007 0.00009 -0.00002 -0.00002 0.00013 -0.00016 -0.00010 0.00010 0.00004 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0.00038 0.00022 0.00017 0.00023 0.00012 0.00013 0.00012 0.00013 0.00014 0.00013 0.00013 0.00014 0.00012 -0.00046 -0.00039 -0.00037 -0.00047 -0.00040 -0.00039 -0.00040 -0.00033 -0.00031 0.00017 -0.00013 0.00018 -0.00012 -0.00044 -0.00007 -0.00006 0.00032 2.75236 2.84162 2.82999 2.64873 2.64827 2.67186 2.53995 2.58604 2.58068 2.59965 2.78343 2.78308 2.61602 2.57141 2.91018 2.08394 2.92950 2.08800 2.07954 2.92227 2.08586 2.08298 2.08571 2.08763 2.70061 2.72236 2.05171 2.06858 2.07874 2.09388 2.09381 2.09258 2.09306 2.07664 1.89436 2.22256 2.19713 1.85966 1.82830 1.94177 2.15322 2.10999 2.01998 2.09386 1.89474 1.84959 1.87743 1.95376 1.89273 1.99169 1.78056 1.88845 1.95446 1.93386 1.99853 1.90315 1.79851 1.92391 1.95906 1.93530 1.95634 1.89033 1.85440 1.88312 1.86067 1.98162 1.96618 1.91115 2.22518 1.84259 2.21541 1.92085 2.33038 2.03195 1.97323 2.11617 2.19378 2.05334 2.18361 2.04623 2.23713 2.02632 2.01973 1.92950 1.91771 1.91750 1.90762 1.90589 1.88500 1.92087 1.92270 1.89845 1.89241 1.91564 1.91381 1.71468 -0.38679 -2.52377 -0.01696 -2.14781 2.08390 -2.95594 -0.92035 1.29232 0.29255 2.32813 -1.74238 0.07574 -3.06473 3.12704 -0.01344 3.06949 -0.07122 0.01650 -3.12421 0.00277 -3.13496 -0.01186 3.12881 -3.13957 0.00068 -0.00455 3.13835 3.14126 -0.00195 -0.00033 3.13965 -0.00021 -2.10718 2.10449 3.14139 1.03441 -1.03711 -2.11550 2.08187 -0.01625 1.02609 -1.05972 3.12534 -3.13920 0.00388 0.00232 -3.14058 0.63050 -1.40955 2.77566 -1.43215 2.81098 0.71301 2.69301 0.65296 -1.44502 -0.62083 1.44539 -2.72897 1.38616 -2.83081 -0.72198 -2.73574 -0.66952 1.43931 0.40571 2.47268 -1.62543 -1.65253 0.41445 2.59952 2.51571 -1.70050 0.48457 0.00690 -3.13783 -3.13359 0.00487 -0.00936 3.13063 3.13629 -0.00691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000016 0.007163 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.819327e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 15 16 16 16 17 17 17 7 10 7 11 13 12 13 11 15 14 16 17 14 15 8 18 9 19 20 10 21 22 23 24 12 14 25 26 27 28 29 30 31 32 1.4565 1.5037 1.4975 1.4016 1.4015 1.4139 1.344 1.3685 1.3656 1.3757 1.4729 1.4728 1.3843 1.3607 1.54 1.1028 1.5502 1.1049 1.1004 1.5464 1.1038 1.1023 1.1037 1.1047 1.4291 1.4406 1.0857 1.0946 1.1 1.108 1.1081 1.1074 1.1076 1.0989 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 12 11 14 14 16 14 1 1 1 2 2 8 7 7 7 9 9 19 8 8 8 10 10 21 1 1 1 9 9 23 2 2 4 3 3 11 2 2 3 5 5 6 4 4 6 5 5 5 27 27 28 5 5 5 30 30 31 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 11 13 13 13 15 16 17 17 15 2 8 18 8 18 18 9 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 4 12 12 11 14 14 3 25 25 6 12 12 6 26 26 27 28 29 28 29 29 30 31 32 31 32 32 108.54 127.3398 125.889 106.551 104.7578 111.2542 123.3786 120.8989 115.7224 119.9652 108.565 105.9777 107.5707 111.9389 108.4426 114.1116 102.0174 108.2013 111.9835 110.8 114.5075 109.0436 103.0464 110.2315 112.2428 110.8844 112.0914 108.3101 106.2487 107.8922 106.612 113.5375 112.6555 109.4999 127.4955 105.5733 126.9312 110.0548 133.5214 116.4235 113.0553 121.2465 125.6982 117.6483 125.1086 117.243 128.1813 116.0963 115.7224 110.5539 109.8677 109.8758 109.3235 109.1766 107.9964 110.072 110.1457 108.7735 108.427 109.7492 109.6649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 11 11 11 13 13 13 7 7 13 13 7 7 11 11 13 13 12 12 15 15 11 11 16 16 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 14 14 1 1 1 2 2 2 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 2 2 4 4 3 3 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 7 7 7 10 10 10 7 7 7 7 7 7 11 11 11 11 13 13 13 13 12 12 13 13 11 11 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 14 14 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 2 8 18 9 23 24 1 8 18 1 8 18 4 12 4 12 3 25 3 25 11 14 2 25 2 12 6 26 6 12 6 12 27 28 29 27 28 29 30 31 32 30 31 32 5 12 4 26 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 23 24 1 23 24 1 23 24 3 14 3 14 5 6 5 98.2766 -22.1297 -144.5681 -1.0081 -123.0945 119.3658 -169.3982 -52.7621 74.0057 16.7303 133.3664 -99.8658 4.3471 -175.5898 179.1702 -0.7666 175.8698 -4.0871 0.9499 -179.0071 0.1708 -179.6288 -0.6896 179.2651 -179.8824 0.0415 -0.261 179.7936 180.0011 -0.113 -0.0628 179.8231 -0.0922 -120.8399 120.4776 179.9687 59.221 -59.4615 -120.9163 119.5777 -0.64 59.0244 -60.4815 179.3008 -179.8619 0.2431 0.1207 -179.9337 36.1097 -80.7741 159.0179 -82.0778 161.0385 40.8305 154.2854 37.4017 -82.8063 -35.5776 82.8073 -156.3649 79.4139 -162.2012 -41.3734 -156.7535 -38.3686 82.4592 23.2716 141.6964 -93.109 -94.6558 23.769 148.9636 144.1622 -97.413 27.7816 0.3856 -179.7768 -179.5518 0.2859 -0.5109 179.3754 179.6994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.15059999999988 AuxInfo=1/0/N:16,17,9,8,10,15,13,7,12,14,11,6,4,3,5,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32ONN2N2NN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s3s11;s2s3;s5s6s12;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339434 0.000000 4.087728 2.298518 0.000000 4.511080 2.504266 3.647241 0.000000 6.973663 4.742135 3.165914 4.250091 0.000000 6.433282 4.118240 3.791341 2.447526 2.366978 0.000000 1.428358 1.493769 3.732943 3.172229 6.198414 5.285846 0.000000 2.389835 2.523722 4.696473 3.266908 6.787663 5.545187 1.536893 0.000000 2.414833 3.319647 5.159946 4.538567 7.513395 6.583690 2.442894 1.536884 0.000000 1.460964 3.181557 4.760331 5.130283 7.562672 7.027582 2.368183 2.447071 1.533791 0.000000 3.694825 1.398438 2.326366 1.375374 3.740457 2.740639 2.591821 3.159829 4.179190 4.399013 0.000000 4.531141 2.268517 1.406748 2.496921 2.473712 2.419672 3.731011 4.439189 5.207623 5.200955 1.440887 0.000000 2.767889 1.433383 1.336867 3.614995 4.412884 4.546186 2.615380 3.736646 4.113907 3.536998 2.263185 2.194412 0.000000 5.921821 3.609684 2.608810 2.886125 1.366188 1.391813 5.000808 5.522540 6.373003 6.540945 2.453969 1.434847 3.613548 0.000000 5.802183 3.638918 4.111633 1.360630 3.614314 1.365092 4.504858 4.568835 5.765472 6.387419 2.281520 2.731986 4.476739 2.380946 0.000000 7.006528 5.015666 2.925221 5.217946 1.478930 3.739541 6.508297 7.278373 7.801949 7.582242 4.369522 2.932874 4.261112 2.477288 4.858006 0.000000 8.364073 6.080749 4.642426 5.143028 1.478899 2.813197 7.490994 7.963333 8.756335 8.933266 4.939422 3.834296 5.870577 2.491508 4.177872 2.517933 0.000000 2.031928 2.132499 4.261151 3.395179 6.582465 5.551776 1.115529 2.255618 3.350413 3.226671 3.012918 4.179785 3.213846 5.367561 4.699923 6.944488 7.823058 0.000000 3.000438 3.381509 5.642411 3.744979 7.616675 6.156148 2.180027 1.105211 2.198724 3.136991 3.919342 5.295291 4.668730 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AuxInfo=1/0/N:16,17,9,8,10,15,13,7,12,14,11,6,4,3,5,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32ONN2N2NN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s3s11;s2s3;s5s6s12;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398527 0.000000 4.147783 2.290379 0.000000 4.519797 2.484424 3.654176 0.000000 7.057240 4.753871 3.206969 4.271454 0.000000 6.460425 4.092461 3.791972 2.452335 2.361405 0.000000 1.456537 1.497512 3.723714 3.145856 6.210786 5.261312 0.000000 2.393338 2.517439 4.716129 3.188516 6.803346 5.497579 1.540025 0.000000 2.440021 3.084722 4.893247 4.216646 7.190141 6.217787 2.401895 1.550245 0.000000 1.503705 3.231947 4.867463 5.080999 7.654743 7.019146 2.403216 2.424228 1.546382 0.000000 3.751941 1.401642 2.329638 1.368460 3.742820 2.710682 2.598725 3.146437 3.887053 4.430634 0.000000 4.583696 2.254441 1.413881 2.503039 2.499444 2.411919 3.719761 4.433916 4.889828 5.259493 1.429111 0.000000 2.817249 1.401451 1.344044 3.582945 4.446780 4.522093 2.582088 3.732955 3.886130 3.643883 2.246734 2.184873 0.000000 5.975770 3.599462 2.622876 2.899067 1.375669 1.384323 4.992507 5.509868 6.028989 6.586830 2.439238 1.440569 3.612285 0.000000 5.818016 3.614937 4.110902 1.365642 3.612515 1.360728 4.481076 4.503600 5.420444 6.347308 2.256676 2.725325 4.444502 2.376895 0.000000 7.180034 5.104132 3.044027 5.284258 1.472885 3.746018 6.599174 7.378074 7.571272 7.786108 4.435287 3.014957 4.388068 2.508260 4.883185 0.000000 8.418572 6.064099 4.674183 5.123597 1.472761 2.774608 7.470602 7.930532 8.380710 8.981408 4.907326 3.837818 5.887133 2.478372 4.134006 2.494262 0.000000 2.075422 2.122144 4.210681 3.356370 6.549415 5.497089 1.102767 2.230543 3.378414 3.274473 2.994171 4.130771 3.147759 5.321191 4.656561 6.988441 7.759410 0.000000 2.795956 3.430063 5.696449 3.937211 7.787082 6.350782 2.157667 1.104916 2.200141 2.831333 4.071369 5.414522 4.644514 6.465228 5.245566 8.395002 8.881233 2.427253 0.000000 3.347605 2.670809 4.715311 2.413480 6.297627 4.728598 2.202604 1.100449 2.242668 3.404970 2.766131 4.115594 3.994219 4.963268 3.632279 7.060270 7.289376 2.751186 1.795911 0.000000 2.993622 2.955975 4.362346 3.983040 6.464154 5.653918 2.832849 2.192045 1.103781 2.196946 3.546846 4.336569 3.577114 5.390586 5.024746 6.818859 7.631213 3.905198 3.095008 2.480666 0.000000 3.345178 4.155880 5.957584 4.983705 8.109260 7.011041 3.370612 2.216281 1.102263 2.210966 4.848269 5.887739 4.983155 6.940690 6.135688 8.543468 9.232326 4.235269 2.468823 2.766044 1.788230 0.000000 2.121107 3.575944 4.719520 5.613347 7.593752 7.275261 3.148247 3.341434 2.229948 1.103713 4.774092 5.334519 3.588328 6.670308 6.784643 7.542259 8.959330 4.074677 3.894681 4.200442 2.417602 2.846376 0.000000 2.105087 4.189774 5.912409 5.936788 8.729485 8.006754 3.109990 2.979634 2.219864 1.104732 5.398439 6.304797 4.644652 7.634055 7.245544 8.866399 10.050905 3.757516 2.985911 4.034411 3.082150 2.436233 1.803506 0.000000 2.520392 2.172883 2.165239 4.570065 5.370467 5.604796 2.857758 4.095580 4.020704 3.358241 3.278540 3.243866 1.085724 4.649713 5.508616 5.097331 6.834100 3.407270 4.897990 4.598927 3.843500 5.087363 3.124688 4.260860 0.000000 6.598637 4.542359 5.204554 2.092451 4.445239 2.083922 5.202181 5.005047 6.009929 7.066822 3.254411 3.819435 5.484625 3.341129 1.094638 5.807857 4.681729 5.293980 5.602321 4.018655 5.683447 6.591303 7.592204 7.892202 6.531911 0.000000 6.265853 4.357140 2.135227 5.017891 2.125356 3.993398 5.830177 6.717679 6.834031 6.894232 3.952554 2.546958 3.454379 2.618639 4.908853 1.100029 3.434541 6.256901 7.731521 6.543582 6.129057 7.843606 6.602067 7.959881 4.064845 5.933449 0.000000 7.806636 5.810654 3.746815 5.985584 2.122795 4.365376 7.300721 7.962231 7.983231 8.243783 5.165840 3.776548 5.058334 3.228859 5.535598 1.107988 2.761259 7.803329 9.021408 7.629477 7.126414 8.896682 7.895970 9.339152 5.704588 6.414075 1.801200 0.000000 7.849387 5.808021 3.735488 5.984918 2.122957 4.364221 7.276678 8.176577 8.466473 8.589995 5.163729 3.771815 5.047104 3.226993 5.534503 1.108068 2.763227 7.538320 9.148827 7.880888 7.779265 9.472503 8.363250 9.645412 5.687538 6.412946 1.799626 1.792786 0.000000 9.032902 6.696189 5.190937 5.844873 2.124797 3.543769 8.103214 8.697720 9.222026 9.721200 5.591301 4.480150 6.433278 3.207284 4.871032 2.762663 1.107377 8.284772 9.615299 8.097675 8.523759 10.119701 9.699670 10.779474 7.330920 5.387002 3.761234 3.127358 2.568638 0.000000 8.986547 6.688679 5.196784 5.829453 2.125884 3.529622 8.113277 8.481918 8.767395 9.406488 5.581316 4.476730 6.437093 3.200528 4.854666 2.774842 1.107587 8.515001 9.478748 7.836817 7.920011 9.568573 9.291787 10.495637 7.340815 5.368621 3.769725 2.579966 3.148912 1.796783 0.000000 8.459535 6.067429 5.065090 4.693497 2.101968 2.241244 7.372096 7.683210 8.257865 9.004084 4.774956 3.977145 6.143352 2.536752 3.519802 3.418139 1.098887 7.612697 8.574424 6.927724 7.558449 9.047567 9.101529 10.042653 7.164036 3.862137 4.222218 3.751374 3.746670 1.804498 1.803736 0.000000 1.1261489 0.2733758 0.2355143 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= 194 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7935 LenP2D= 26278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.66D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -775.914658837289 -775.932166186438 -0.017507349149 -776.080121444926 -0.147955258487 -776.100201447771 -0.020080002845 -776.124665633250 -0.024464185479 -776.127457617346 -0.002791984097 -776.127885272759 -0.000427655412 -776.127925949195 -0.000040676436 -776.127929270279 -0.000003321084 -776.127939397501 -0.000010127222 -776.127939625329 -0.000000227828 -776.127939696616 -0.000000071287 -776.127939825509 -0.000000128893 -776.127939838799 -0.000000013290 -776.127939839373 -0.000000000573 -776.127939839454 -0.000000000081 -776.127939839470 -0.000000000016 -776.127939839 17 7.726311544988e+02 -4.242951792321e+03 1.477096702921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.38491747e-01 5.19748449e-01 -5.85197311e-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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006751026 0.001095337 0.016678658 0.011629399 0.006406917 -0.003992625 0.001855297 0.008731563 0.000581383 -0.011655515 0.002003162 0.002446690 0.013033271 0.004266210 -0.000495798 -0.000148106 0.002714331 0.000726772 0.008911949 -0.001219037 0.012439788 0.006413759 -0.018332034 -0.002356947 -0.005434243 0.001333257 -0.015355121 -0.006594755 0.010162298 0.000941068 0.013476097 -0.002515731 -0.001396265 -0.010770957 -0.004167008 0.001680778 -0.002771409 -0.020667073 -0.001752493 -0.002800579 -0.010660128 -0.002594204 0.004821515 0.002263045 -0.000554401 -0.008544816 0.002519647 0.001150227 -0.001656902 -0.009373430 -0.002412793 0.004095802 -0.001269210 -0.008745548 -0.000761386 0.002763299 0.002473384 -0.001364132 0.002973887 0.005617597 0.000277797 0.000943888 0.001665468 0.000111863 0.000287354 0.001190764 -0.002925945 0.002905559 -0.006295907 -0.002081881 0.002578864 -0.006113909 -0.000804458 0.001645432 0.000915498 -0.001594142 0.005417961 0.001138473 0.001529985 -0.000806349 0.002301586 0.003498786 -0.003968920 -0.001295689 0.000642287 -0.000058074 -0.002390349 0.001599867 0.002420185 0.001933002 0.000855749 0.003249317 -0.000726429 -0.006093172 0.006355482 0.002597342 0.020667073 0.006056885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -776.138337884198 -776.138390715774 -0.000052831576 -776.138386206935 0.000004508840 -776.138384606029 0.000001600905 -776.138386776561 -0.000002170531 -776.138386745714 0.000000030847 -776.138386798849 -0.000000053135 -776.138386801633 -0.000000002784 -776.138386801832 -0.000000000200 -776.138386801830 0.000000000003 -776.138386802 10 7.725709139177e+02 -4.246709557476e+03 1.478931640197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780691 -14.059800 -14.035464 -13.998341 -13.993994 -13.987537 -10.003450 -9.986953 -9.970300 -9.961265 -9.954272 -9.954258 -9.934409 -9.917177 -9.916071 -9.913674 -9.909242 -0.969387 -0.939913 -0.899313 -0.867406 -0.819747 -0.789859 -0.725079 -0.702530 -0.686157 -0.653125 -0.637400 -0.584264 -0.578957 -0.573397 -0.546557 -0.511815 -0.496224 -0.474539 -0.462729 -0.454089 -0.438769 -0.423080 -0.421608 -0.407124 -0.404094 -0.392867 -0.387988 -0.375624 -0.369159 -0.353569 -0.351858 -0.348299 -0.334476 -0.328277 -0.325533 -0.313389 -0.300757 -0.287250 -0.251787 -0.239280 -0.234338 -0.230496 -0.222146 -0.195282 -0.179350 -0.053692 -0.032631 -0.004288 0.042303 0.077847 0.081397 0.083021 0.094804 0.098823 0.101471 0.104109 0.107098 0.107832 0.118841 0.132162 0.137208 0.144996 0.151009 0.153300 0.172917 0.176754 0.179341 0.181057 0.184933 0.188776 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31.534645 31.564879 31.585009 41.529069 29.117670 22.043964 22.046858 22.046735 22.046040 22.045912 15.960665 15.956785 15.953295 15.954956 15.959535 15.956295 15.952021 15.957061 15.956825 15.957587 15.956109 2.135241 2.004796 1.861095 1.899662 2.069817 2.127156 1.580619 1.825646 1.651270 1.477031 1.691910 1.710844 1.613751 1.645823 1.520323 1.599756 1.439058 1.447973 1.425809 1.512971 1.318230 1.138435 1.167438 1.345262 1.457062 1.445025 1.517964 1.348879 1.411716 1.220436 1.035499 1.262269 1.186710 1.321014 1.308185 1.202910 1.368826 2.164734 1.973187 1.643765 1.600752 2.123751 1.971693 1.931420 1.711433 1.776657 1.856519 1.915092 2.055036 1.779277 1.460838 1.206586 1.535803 1.374663 1.853536 1.590344 1.422643 1.415511 1.341826 1.579040 1.487175 1.775756 1.508160 1.367255 0.959751 1.436979 1.292122 1.039576 1.440970 1.384255 1.581979 1.484146 1.394315 1.469954 1.640099 1.621938 1.248841 1.791467 1.504669 1.881995 1.548840 1.590007 1.401233 1.562957 1.431212 1.775855 1.494864 1.645514 1.457332 2.218411 1.454920 1.997747 1.511694 1.786569 1.670838 2.087039 1.901323 1.819449 2.069216 1.880085 1.916490 1.843514 2.682077 2.778355 2.560566 1.922438 2.398231 2.551092 1.961518 1.807440 2.229219 1.712289 3.344596 2.282303 2.454635 3.165847 2.153576 2.320122 2.473909 2.178237 2.189009 2.434884 2.523897 2.159558 2.220894 2.305205 2.516919 2.514550 2.643310 2.745428 2.648756 2.731573 2.921140 2.812883 2.821303 2.781694 2.860361 2.857696 2.952792 2.762952 2.788112 2.832361 2.545767 2.878152 2.772278 2.750493 2.711128 2.652898 2.555742 2.797813 2.759967 2.699749 2.717498 2.672416 2.919924 2.876149 2.796204 2.840073 3.024062 3.654521 2.933189 3.820535 3.877761 4.243544 4.410195 5.138992 57.406425 57.408168 57.402229 57.397640 57.408584 57.391654 57.394842 57.398691 57.399714 57.373807 57.393054 80.072170 80.071397 80.070968 80.070688 80.069639 105.844942 7.725709139177D+02 PT7262.100S Sun Feb 4 10:21:47 2018 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 O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.269558 -0.222901 -0.071084 -0.048420 -0.114404 -0.109037 -0.011837 -0.479070 -0.466207 -0.308680 0.122495 -0.090910 -0.224270 0.224647 -0.384526 -0.624177 -0.652400 0.273559 0.236985 0.284782 0.237211 0.245205 0.220927 0.227011 0.291000 0.234976 0.256015 0.220609 0.255313 0.228551 0.226456 0.291740 0.00000 -13.98754 -10.00345 -9.98695 -9.97030 -9.96127 -9.95427 -9.95426 -9.93441 -9.91718 -9.91607 -9.91367 -9.90924 -0.96939 -0.93991 -0.89931 -0.86741 -0.81975 -0.78986 -0.72508 -0.70253 -0.68616 -0.65312 -0.63740 -0.58426 -0.57896 -0.57340 -0.54656 -0.51181 -0.49622 -0.47454 -0.46273 -0.45409 -0.43877 -0.42308 -0.42161 -0.40712 -0.40409 -0.39287 -0.38799 -0.37562 -0.36916 -0.35357 -0.35186 -0.34830 -0.33448 -0.32828 -0.32553 -0.31339 -0.30076 -0.28725 -0.25179 -0.23928 -0.23434 -0.23050 -0.22215 -0.19528 -0.17935 -0.05369 -0.03263 -0.00429 0.04230 0.07785 0.08140 0.08302 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78069 -14.05980 -14.03546 -13.99834 -13.99399 -13.98754 -10.00345 -9.98695 -9.97030 -9.96127 -9.95427 -9.95426 -9.93441 -9.91718 -9.91607 -9.91367 -9.90924 -0.96939 -0.93991 -0.89931 -0.86741 -0.81975 -0.78986 -0.72508 -0.70253 -0.68616 -0.65312 -0.63740 -0.58426 -0.57896 -0.57340 -0.54656 -0.51181 -0.49622 -0.47454 -0.46273 -0.45409 -0.43877 -0.42308 -0.42161 -0.40712 -0.40409 -0.39287 -0.38799 -0.37562 -0.36916 -0.35357 -0.35186 -0.34830 -0.33448 -0.32828 -0.32553 -0.31339 -0.30076 -0.28725 -0.25179 -0.23928 -0.23434 -0.23050 -0.22215 -0.19528 -0.17935 -0.05369 -0.03263 -0.00429 0.04230 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5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13242 0.85932 0.94865 0.91216 1.15357 1.15655 1.09124 0.33779 0.34950 0.32741 1.15925 0.83090 0.83207 0.71533 0.98295 0.98616 1.10795 0.10719 0.09085 0.39652 1.15981 0.83025 0.88555 0.78064 0.96339 1.05621 0.88824 0.01389 0.23560 0.28984 1.15974 0.83033 0.88398 0.74458 1.04701 0.98674 0.90123 0.12093 0.09218 0.29202 1.15913 0.83116 0.81710 0.69638 0.95434 0.96379 1.16579 0.07926 0.07076 0.39655 1.15967 0.83043 0.87782 0.73257 1.10693 0.93075 0.91345 0.25424 -0.01348 0.32235 1.17452 0.81405 0.75594 0.54972 0.72226 0.80514 0.98044 0.02550 0.04690 0.16750 1.17427 0.81420 0.72711 0.64457 0.93629 0.89794 0.84170 0.23270 0.12997 0.07156 1.17428 0.81429 0.72665 0.62388 0.91514 0.85634 0.89683 0.21275 0.10382 0.14550 1.17447 0.81419 0.74870 0.60892 0.90962 0.94366 0.71341 0.15481 0.15987 0.07318 1.17429 0.81405 0.76555 0.27951 0.85128 0.90088 0.83807 0.01777 0.02135 0.19994 1.17422 0.81398 0.74898 0.40384 0.91173 0.84677 0.87335 -0.01809 0.09061 0.23190 1.17441 0.81417 0.77918 0.44412 0.90420 0.84517 0.81994 0.11196 0.12680 0.20640 1.17440 0.81407 0.77364 0.25777 0.88575 0.86999 0.79521 0.03462 -0.03363 0.17998 1.17445 0.81423 0.78099 0.46980 0.84347 0.94996 0.76676 0.21580 0.16120 0.21234 1.17423 0.81434 0.73069 0.72599 1.00099 0.75825 0.93740 0.22700 0.08044 0.19751 1.17424 0.81435 0.73253 0.70540 0.79400 0.96456 0.93361 0.10287 0.21084 0.19574 0.51681 0.20745 0.51239 0.26041 0.50455 0.19395 0.51341 0.24667 0.51216 0.24578 0.51650 0.25988 0.51620 0.26181 0.50890 0.20046 0.51674 0.24359 0.50130 0.18121 0.51070 0.27088 0.51057 0.26969 0.51072 0.26971 0.51067 0.26983 0.50223 0.20123 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 O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.268611 -0.209163 -0.103430 -0.058736 -0.134249 -0.114740 -0.041982 -0.470300 -0.469476 -0.300837 0.137308 -0.077278 -0.226352 0.248212 -0.388993 -0.646834 -0.628141 0.275736 0.227204 0.301496 0.239922 0.242063 0.223617 0.221991 0.290642 0.239666 0.317492 0.218419 0.219745 0.219576 0.219493 0.296539 0.00000 -4.49830939e-01 3.63061709e-01 -5.68119860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1434 0.9228 -1.4440 2.0601 -80.5199 -102.9862 -100.7923 6.2738 5.6747 -2.5619 14.2462 -8.2201 -6.0262 6.2738 5.6747 -2.5619 32.5875 -32.1453 0.7841 5.5083 7.8468 -29.2912 5.0403 -12.6447 -4.0229 5.4134 -4297.8469 -1061.7130 -351.2335 55.4352 117.0499 -100.5276 -74.5683 -7.1123 -90.6410 -934.2715 -852.0113 -240.9432 -59.9549 -7.2213 -8.4323 0 -776.1383868 9.609E-9 3.053E-5 10.5917169,-6.1114174,-4.4802995,4.6644421,4.2190026,-1.9046984 C01 [X(C11H15N5O1)] -0.4498309 0.3630617 -0.5681199 @ 0.000048843 -0.000049273 0.000014132 0.000060486 0.000037958 0.000003885 0.000046915 0.000021961 0.000018715 -0.000002840 -0.000004030 0.000020228 0.000112972 -0.000004513 -0.000016311 -0.000014406 -0.000011100 0.000009202 -0.000081578 0.000029941 -0.000012030 -0.000008877 0.000024778 0.000004131 0.000008269 -0.000032121 0.000012158 0.000002901 0.000008409 -0.000042695 0.000005786 0.000031701 0.000008360 -0.000045051 0.000011534 -0.000056090 -0.000087963 -0.000042542 -0.000019714 0.000018824 0.000013204 0.000045950 -0.000022854 -0.000026749 0.000010331 -0.000001113 0.000029739 0.000127480 -0.000033114 0.000013625 -0.000028141 -0.000001176 0.000008488 0.000004616 0.000000918 -0.000006286 -0.000001989 -0.000001844 -0.000002715 0.000004785 0.000009107 -0.000009755 -0.000010033 0.000001921 -0.000004786 -0.000008541 0.000002405 -0.000006977 -0.000004252 0.000002449 -0.000007375 -0.000002645 0.000004678 0.000004032 -0.000007390 0.000007594 -0.000005240 0.000007070 0.000005392 0.000011853 -0.000055289 -0.000030887 0.000028665 -0.000028668 -0.000013098 -0.000031560 -0.000043047 0.000000439 0.000000189 0.000003454 0.000002453 -0.000013119 0.000013406 0.000002452 -0.000017936 0.000028935 218.15059999999988 AuxInfo=1/0/N:16,17,9,8,10,15,13,7,12,14,11,6,4,3,5,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32ONN2N2NN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s3s11;s2s3;s5s6s12;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000239742 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.15059999999988 0 1 AuxInfo=1/0/N:16,17,9,8,10,15,13,7,12,14,11,6,4,3,5,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32ONN2N2NN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s3s11;s2s3;s5s6s12;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5973.inp" -scrdir="/scratch/" chk=000239742-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 000239742 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000171 0.000054 0.041527 0.012795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.614644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.0686017181 200 468 200 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 218.15059999999988 AuxInfo=1/0/N:16,17,9,8,10,15,13,7,12,14,11,6,4,3,5,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32ONN2N2NN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s3s11;s2s3;s5s6s12;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398528 0.000000 4.147783 2.290379 0.000000 4.519797 2.484424 3.654176 0.000000 7.057240 4.753871 3.206969 4.271454 0.000000 6.460425 4.092462 3.791972 2.452335 2.361405 0.000000 1.456537 1.497512 3.723714 3.145856 6.210786 5.261312 0.000000 2.393338 2.517439 4.716129 3.188516 6.803347 5.497579 1.540025 0.000000 2.440021 3.084722 4.893247 4.216646 7.190141 6.217787 2.401894 1.550244 0.000000 1.503705 3.231947 4.867462 5.080999 7.654744 7.019146 2.403216 2.424228 1.546382 0.000000 3.751941 1.401642 2.329638 1.368460 3.742820 2.710682 2.598725 3.146438 3.887053 4.430634 0.000000 4.583696 2.254440 1.413881 2.503039 2.499444 2.411919 3.719760 4.433916 4.889828 5.259493 1.429111 0.000000 2.817249 1.401451 1.344043 3.582946 4.446780 4.522092 2.582089 3.732956 3.886131 3.643884 2.246735 2.184872 0.000000 5.975770 3.599462 2.622876 2.899067 1.375670 1.384322 4.992507 5.509867 6.028989 6.586830 2.439237 1.440569 3.612285 0.000000 5.818016 3.614937 4.110902 1.365643 3.612515 1.360728 4.481076 4.503601 5.420444 6.347308 2.256676 2.725325 4.444502 2.376895 0.000000 7.180035 5.104133 3.044028 5.284259 1.472885 3.746018 6.599174 7.378074 7.571273 7.786108 4.435287 3.014958 4.388067 2.508260 4.883185 0.000000 8.418572 6.064099 4.674183 5.123596 1.472761 2.774607 7.470602 7.930532 8.380710 8.981407 4.907325 3.837818 5.887132 2.478372 4.134005 2.494261 0.000000 2.075422 2.122144 4.210680 3.356369 6.549415 5.497088 1.102767 2.230543 3.378414 3.274473 2.994170 4.130770 3.147759 5.321190 4.656560 6.988441 7.759409 0.000000 2.795957 3.430063 5.696449 3.937211 7.787082 6.350783 2.157667 1.104917 2.200141 2.831333 4.071369 5.414522 4.644515 6.465228 5.245567 8.395002 8.881233 2.427253 0.000000 3.347604 2.670808 4.715310 2.413480 6.297627 4.728598 2.202603 1.100449 2.242667 3.404970 2.766131 4.115593 3.994218 4.963267 3.632279 7.060270 7.289376 2.751185 1.795911 0.000000 2.993623 2.955975 4.362345 3.983040 6.464154 5.653918 2.832849 2.192045 1.103782 2.196947 3.546846 4.336569 3.577114 5.390585 5.024746 6.818860 7.631213 3.905197 3.095008 2.480665 0.000000 3.345179 4.155880 5.957584 4.983705 8.109260 7.011041 3.370612 2.216280 1.102263 2.210967 4.848269 5.887739 4.983156 6.940690 6.135688 8.543468 9.232326 4.235269 2.468823 2.766044 1.788230 0.000000 2.121108 3.575945 4.719520 5.613347 7.593753 7.275261 3.148247 3.341434 2.229949 1.103713 4.774093 5.334519 3.588329 6.670308 6.784644 7.542259 8.959330 4.074678 3.894682 4.200442 2.417602 2.846377 0.000000 2.105087 4.189775 5.912409 5.936788 8.729485 8.006755 3.109990 2.979634 2.219864 1.104732 5.398440 6.304797 4.644653 7.634055 7.245544 8.866399 10.050905 3.757516 2.985912 4.034411 3.082150 2.436233 1.803507 0.000000 2.520392 2.172883 2.165239 4.570065 5.370468 5.604796 2.857758 4.095580 4.020704 3.358241 3.278541 3.243866 1.085725 4.649713 5.508617 5.097331 6.834100 3.407270 4.897990 4.598927 3.843500 5.087363 3.124687 4.260860 0.000000 6.598638 4.542359 5.204554 2.092452 4.445239 2.083922 5.202181 5.005048 6.009930 7.066822 3.254411 3.819435 5.484625 3.341128 1.094638 5.807857 4.681729 5.293979 5.602322 4.018655 5.683447 6.591303 7.592204 7.892203 6.531912 0.000000 6.265853 4.357140 2.135227 5.017891 2.125356 3.993397 5.830177 6.717679 6.834031 6.894232 3.952555 2.546958 3.454378 2.618640 4.908853 1.100030 3.434541 6.256901 7.731522 6.543581 6.129057 7.843606 6.602066 7.959881 4.064845 5.933448 0.000000 7.806636 5.810654 3.746816 5.985584 2.122794 4.365375 7.300721 7.962231 7.983232 8.243783 5.165839 3.776548 5.058334 3.228859 5.535598 1.107988 2.761259 7.803329 9.021408 7.629477 7.126414 8.896682 7.895970 9.339152 5.704588 6.414074 1.801200 0.000000 7.849387 5.808022 3.735488 5.984919 2.122958 4.364221 7.276679 8.176577 8.466474 8.589995 5.163730 3.771815 5.047104 3.226994 5.534502 1.108068 2.763227 7.538320 9.148828 7.880888 7.779265 9.472503 8.363250 9.645412 5.687539 6.412947 1.799627 1.792787 0.000000 9.032902 6.696189 5.190937 5.844873 2.124797 3.543769 8.103215 8.697720 9.222027 9.721200 5.591301 4.480151 6.433277 3.207284 4.871032 2.762663 1.107377 8.284772 9.615300 8.097675 8.523759 10.119701 9.699671 10.779475 7.330921 5.387002 3.761234 3.127358 2.568638 0.000000 8.986548 6.688679 5.196784 5.829453 2.125883 3.529621 8.113278 8.481918 8.767396 9.406488 5.581316 4.476731 6.437092 3.200528 4.854666 2.774842 1.107588 8.515000 9.478748 7.836817 7.920011 9.568573 9.291787 10.495638 7.340815 5.368621 3.769725 2.579966 3.148912 1.796782 0.000000 8.459535 6.067429 5.065090 4.693497 2.101969 2.241244 7.372096 7.683210 8.257865 9.004084 4.774956 3.977145 6.143352 2.536752 3.519802 3.418139 1.098887 7.612697 8.574424 6.927724 7.558449 9.047567 9.101529 10.042653 7.164036 3.862136 4.222218 3.751374 3.746670 1.804498 1.803736 0.000000 C11H15N5O 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 0 218.15059999999988 AuxInfo=1/0/N:16,17,9,8,10,15,13,7,12,14,11,6,4,3,5,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:32ONN2N2NN2CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s8;s1s9;s2s4;s3s11;s2s3;s5s6s12;s4s6;s5;s5;s7;s8;s8;s9;s9;s10;s10;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1261489 0.2733758 0.2355143 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= 8778 NPrTT= 44953 LenC2= 7935 LenP2D= 26278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.66D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -775.929712211073 -775.952645835647 -0.022933624574 -776.094132208110 -0.141486372463 -776.109160257173 -0.015028049063 -776.135223736114 -0.026063478941 -776.137915926355 -0.002692190240 -776.138302112886 -0.000386186532 -776.138343349980 -0.000041237094 -776.138346982211 -0.000003632231 -776.138402003999 -0.000055021788 -776.138402296922 -0.000000292923 -776.138402311590 -0.000000014668 -776.138402504008 -0.000000192419 -776.138402517895 -0.000000013887 -776.138402518497 -0.000000000601 -776.138402518632 -0.000000000136 -776.138402518679 -0.000000000046 -776.138402519 17 7.725709101548e+02 -4.246709562773e+03 1.478931648382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084768. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.64D-15 1.01D-09 XBig12= 4.66D+02 1.67D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.64D-15 1.01D-09 XBig12= 2.30D+02 3.01D+00. 96 vectors produced by pass 2 Test12= 8.64D-15 1.01D-09 XBig12= 6.36D-01 1.01D-01. 96 vectors produced by pass 3 Test12= 8.64D-15 1.01D-09 XBig12= 2.94D-04 1.52D-03. 64 vectors produced by pass 4 Test12= 8.64D-15 1.01D-09 XBig12= 4.74D-08 2.13D-05. 10 vectors produced by pass 5 Test12= 8.64D-15 1.01D-09 XBig12= 6.00D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.01D-09 XBig12= 8.76D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 460 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.568 -3.817 156.079 8.677 -2.672 95.177 399.181 -15.762 317.732 33.628 -6.276 157.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1983.100S Sun Feb 4 10:30:14 2018 -18.78070 -14.05980 -14.03547 -13.99834 -13.99398 -13.98753 -10.00346 -9.98695 -9.97030 -9.96127 -9.95427 -9.95425 -9.93441 -9.91718 -9.91607 -9.91368 -9.90925 -0.96939 -0.93991 -0.89931 -0.86740 -0.81975 -0.78986 -0.72509 -0.70253 -0.68616 -0.65312 -0.63740 -0.58426 -0.57896 -0.57340 -0.54656 -0.51181 -0.49622 -0.47454 -0.46273 -0.45409 -0.43877 -0.42308 -0.42161 -0.40713 -0.40409 -0.39287 -0.38799 -0.37562 -0.36916 -0.35357 -0.35186 -0.34830 -0.33448 -0.32828 -0.32553 -0.31339 -0.30075 -0.28725 -0.25178 -0.23928 -0.23433 -0.23050 -0.22214 -0.19528 -0.17935 -0.05369 -0.03263 -0.00429 0.04231 0.07786 0.08138 0.08304 0.09480 0.09882 0.10146 0.10411 0.10709 0.10783 0.11883 0.13216 0.13721 0.14499 0.15102 0.15331 0.17287 0.17676 0.17937 0.18099 0.18493 0.18879 0.19482 0.20402 0.21262 0.21386 0.22055 0.22489 0.23353 0.24011 0.24722 0.24742 0.25665 0.26112 0.27309 0.27950 0.28070 0.29101 0.29430 0.30449 0.30910 0.31737 0.32059 0.32617 0.32891 0.33750 0.34493 0.35142 0.36970 0.37727 0.37807 0.38960 0.39694 0.41896 0.41932 0.42896 0.43486 0.44218 0.46236 0.46719 0.47951 0.48563 0.49391 0.53022 0.53814 0.55312 0.57936 0.58746 0.59777 0.62425 0.63181 0.65657 0.66458 0.69594 0.70067 0.72366 0.74748 0.76380 0.77690 0.79553 0.82132 0.83754 0.85332 0.87034 0.88227 0.89511 0.92949 0.94889 0.95161 0.96869 0.97437 0.99719 1.00761 1.02437 1.02936 1.04671 1.05062 1.07905 1.09600 1.11095 1.11703 1.14155 1.16144 1.16859 1.18641 1.19024 1.21627 1.23807 1.25521 1.27486 1.33001 1.37880 1.38231 1.43400 1.48091 1.50718 1.56830 1.76236 22.35533 22.44650 22.46537 22.50720 22.52877 22.55081 22.58983 22.59401 22.60156 22.64874 22.72628 31.48802 31.49837 31.53465 31.56488 31.58501 41.52906 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 O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.268715 -0.209234 -0.103426 -0.058874 -0.134182 -0.114780 -0.041951 -0.470256 -0.469618 -0.300549 0.137567 -0.077101 -0.226495 0.248253 -0.389203 -0.646843 -0.628140 0.275749 0.227200 0.301458 0.239939 0.242082 0.223549 0.221970 0.290696 0.239691 0.317486 0.218402 0.219745 0.219588 0.219484 0.296508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N N C C C C C C C C C C C -0.268715 -0.209234 -0.103426 -0.058874 -0.134182 -0.114780 0.233799 0.058402 0.012404 0.144970 0.137567 -0.077101 0.064201 0.248253 -0.149512 0.108789 0.107440 0.00000 -4.36675764e-01 -2.50055942e-01 6.35462789e-01 2.25567739e+02 -3.81729347e+00 1.56078694e+02 8.67674761e+00 -2.67227559e+00 9.51768300e+01 -10.6705 0.0004 0.0005 0.0009 5.0134 10.9321 29.9283 46.1923 73.7710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8633 46.0612 73.7366 84.1893 113.5545 125.2324 138.7266 150.3726 184.6675 230.8296 234.4161 275.3001 291.1620 308.0965 354.5977 375.7988 406.4977 494.2807 549.7142 578.0161 590.7391 614.1717 640.1397 658.0292 673.5593 686.8501 766.3641 788.0153 829.5352 833.4897 841.7111 867.8127 891.6158 902.2731 917.6489 928.3262 935.0282 1002.8885 1027.6742 1049.6363 1063.6339 1086.9411 1098.0255 1098.7678 1129.3825 1148.5023 1160.5569 1165.5875 1183.0823 1197.1998 1221.1926 1240.1146 1256.6144 1282.1929 1289.1653 1310.0307 1315.8728 1328.2937 1338.1873 1345.5908 1363.9480 1388.1100 1405.0017 1424.1927 1444.7356 1458.4995 1470.3457 1473.5011 1477.3478 1484.8170 1491.6973 1497.8255 1504.2121 1521.2710 1596.9318 2953.1788 2964.3168 3010.3291 3024.7465 3027.1801 3027.7032 3035.8726 3058.9730 3071.3914 3095.7875 3096.8272 3110.3204 3125.4083 3154.1443 3259.4115 3.6350 3.9559 2.5402 2.9236 2.5473 1.0706 2.0223 2.6358 3.8711 3.4809 2.8153 4.4640 5.8408 4.6499 3.6894 3.2594 3.5662 4.2443 3.8141 3.6372 4.4278 3.3702 5.4646 10.0802 5.6540 6.6588 4.2448 8.1854 2.7503 6.0025 1.4973 2.6438 1.8432 3.3428 2.7233 1.4283 2.5326 3.2552 3.7085 1.9017 1.4479 2.7291 1.2326 2.8792 1.7759 1.3661 1.4991 1.7282 1.8379 2.4658 1.3765 3.5404 1.6574 2.8293 3.8406 1.4776 1.2609 1.6280 2.8313 1.9166 3.2334 1.7487 1.2396 2.6271 1.4709 1.5263 1.0865 1.1588 1.1021 1.0463 1.0957 1.0482 1.7527 7.7295 4.8766 1.0351 1.0364 1.0573 1.0649 1.1004 1.0628 1.1013 1.0884 1.1072 1.1017 1.1042 1.1046 1.0968 1.0917 1.0982 0.0019 0.0049 0.0081 0.0122 0.0194 0.0099 0.0229 0.0351 0.0778 0.1093 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