Gaussian 09 GINC-KIMIK2031 CBGUSER 000102984 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,8,9,5,7,4,10,6,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:28OOCCCC3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s6s7;s6;s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7413.inp" -scrdir="/scratch/" chk=000102984.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 000102984 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 12 2 3 28 4 7 8 5 13 14 6 15 16 9 10 9 17 18 19 20 21 11 12 22 23 24 25 26 27 1.4509 1.4301 0.9725 1.5418 1.5079 1.5312 1.5297 1.0999 1.0975 1.5102 1.0945 1.0969 1.4519 1.3415 1.3415 1.0875 1.0958 1.0969 1.0957 1.0849 1.4998 1.4998 1.0945 1.0964 1.0934 1.0947 1.0963 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 1 4 4 7 3 3 3 5 5 13 4 4 4 6 6 15 5 5 9 3 3 9 3 3 3 18 18 19 6 6 7 6 6 11 10 10 10 22 22 23 10 10 10 25 25 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 28 4 7 8 7 8 8 5 13 14 13 14 14 6 15 16 15 16 16 9 10 10 9 17 17 18 19 20 19 20 20 7 21 21 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 104.8206 95.9404 107.8907 107.7928 107.8715 111.2745 111.9834 109.8581 112.3154 109.6756 111.1649 109.1204 108.7905 105.5322 111.3902 106.4614 109.7943 112.6813 109.1421 107.2505 116.8721 121.7225 121.4054 123.4767 117.782 118.741 111.7164 110.9189 112.3303 107.9612 107.1649 106.478 122.7875 120.1607 117.0328 121.9107 121.91 116.1793 110.402 110.1587 113.6913 107.8091 109.3556 105.1524 110.7192 110.5713 112.7221 107.3953 109.7853 105.3899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 1 1 1 7 7 7 8 8 8 1 1 4 4 8 8 1 1 1 4 4 4 7 7 7 3 3 3 13 13 13 14 14 14 4 4 15 15 16 16 5 5 10 10 5 5 9 9 3 3 17 17 6 6 6 12 12 12 6 6 6 11 11 11 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 28 4 7 8 5 13 14 5 13 14 5 13 14 9 17 9 17 9 17 18 19 20 18 19 20 18 19 20 6 15 16 6 15 16 6 15 16 9 10 9 10 9 10 7 21 7 21 11 12 11 12 6 21 6 21 22 23 24 22 23 24 25 26 27 25 26 27 -109.0942 59.7331 179.9999 -61.4242 162.3992 40.8796 -75.4411 44.3467 -77.1728 166.5065 -79.041 159.4394 43.1187 -135.0136 45.1841 -16.9021 163.2956 107.6906 -72.1116 -171.7559 -51.2523 67.7789 69.6729 -169.8235 -50.7923 -54.5092 65.9944 -174.9744 -54.0176 -177.2181 66.9973 67.8187 -55.3818 -171.1664 -177.5154 59.2841 -56.5004 35.4017 -144.6486 154.9753 -25.075 -85.9939 93.9559 -7.6827 170.681 172.3674 -9.2689 0.054 -179.9163 -179.9985 0.0312 -1.9261 179.6622 177.8745 -0.5372 92.1563 -148.8868 -31.1666 -87.8717 31.0851 148.8054 78.7135 -162.3812 -44.705 -101.2584 17.6469 135.323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5176 LenP2D= 17915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.80D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00098 0.00228 0.00322 0.00581 0.00733 0.01281 0.01382 0.01403 0.01465 0.01769 0.02188 0.02925 0.03329 0.03857 0.04748 0.05355 0.05635 0.05707 0.05914 0.06170 0.06872 0.06999 0.07336 0.07422 0.07800 0.08246 0.09345 0.09518 0.11534 0.14670 0.15579 0.15956 0.15985 0.15993 0.16006 0.16014 0.16019 0.16039 0.16102 0.16144 0.16518 0.17111 0.17613 0.20101 0.22864 0.24968 0.25507 0.26527 0.27348 0.28616 0.29571 0.29844 0.30744 0.31968 0.32756 0.33710 0.33754 0.34013 0.34032 0.34055 0.34075 0.34102 0.34194 0.34273 0.34293 0.34346 0.34407 0.34857 0.35032 0.35394 0.36391 0.37642 0.38886 0.41980 0.53761 0.55496 0.60093 RFO step: Lambda=-2.15745807D-08. 1 2 3 0.00128140 0.00000121 0.00000000 0.00000113 0.00000024 0.00000024 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 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 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 2.91075 2.85315 1.88753 2.91969 2.86425 2.91466 2.92724 2.09251 2.08793 2.89610 2.08570 2.09847 2.77930 2.60895 2.58527 2.07264 2.08700 2.08559 2.08574 2.07102 2.87386 2.87439 2.09713 2.09268 2.08134 2.09565 2.09376 2.07995 1.87956 1.73055 1.92251 1.75278 1.90322 1.92479 1.98261 1.96414 1.95603 1.87938 1.91817 1.90230 1.91989 1.88629 1.96122 1.89045 1.90519 1.93566 1.91000 1.85824 2.00346 2.14029 2.13867 2.14695 2.02691 2.10928 1.93019 1.92860 1.91497 1.89017 1.90433 1.89495 2.16676 2.06361 2.05143 2.14555 2.16928 1.96836 1.93587 1.92230 1.98187 1.85602 1.88244 1.88010 1.93308 1.91723 1.99087 1.85599 1.88552 1.87540 -2.03814 1.12032 -3.13316 -1.06647 2.75275 0.66082 -1.38997 0.83383 -1.25811 2.97429 -1.38965 2.80160 0.75082 -2.37071 0.78090 -0.34270 2.80892 1.89096 -1.24061 3.10174 -1.08872 1.00019 0.95036 3.04309 -1.15119 -1.25249 0.84024 2.92915 -0.96989 -3.11430 1.15233 1.10861 -1.03580 -3.05235 -3.10937 1.02940 -0.98715 0.56540 -2.61731 2.68416 -0.49855 -1.55408 1.54640 -0.06198 3.02154 3.12069 -0.07897 -0.02524 3.11358 3.07207 -0.07229 -0.05235 -3.13624 3.07876 -0.00513 1.81682 -2.41643 -0.30633 -1.32229 0.72765 2.83775 1.92740 -2.31071 -0.20419 -1.21671 0.82836 2.93488 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 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 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00001 0.00004 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00006 0.00001 -0.00003 0.00009 -0.00008 0.00005 -0.00004 0.00000 -0.00005 -0.00003 0.00002 -0.00004 0.00009 0.00004 0.00000 0.00007 -0.00005 0.00000 -0.00006 0.00003 -0.00004 0.00001 -0.00007 0.00002 0.00005 -0.00003 -0.00012 -0.00001 0.00003 0.00014 -0.00001 0.00005 -0.00002 -0.00003 0.00002 0.00005 -0.00008 -0.00006 0.00000 0.00003 -0.00001 -0.00002 0.00006 -0.00002 0.00000 0.00003 0.00004 -0.00010 0.00006 0.00039 -0.00005 -0.00015 -0.00017 0.00032 0.00033 0.00026 0.00039 0.00040 0.00033 0.00048 0.00049 0.00041 -0.00050 -0.00051 -0.00053 -0.00054 -0.00057 -0.00057 0.00050 0.00044 0.00034 0.00038 0.00033 0.00023 0.00049 0.00043 0.00034 0.00013 0.00016 0.00020 0.00008 0.00011 0.00015 0.00019 0.00022 0.00026 -0.00053 -0.00056 -0.00054 -0.00057 -0.00064 -0.00067 0.00043 0.00052 0.00045 0.00055 0.00005 0.00015 0.00002 0.00012 0.00015 0.00005 0.00015 0.00005 0.00228 0.00224 0.00233 0.00219 0.00214 0.00224 0.00093 0.00096 0.00106 0.00102 0.00106 0.00115 0.00010 0.00001 -0.00003 -0.00007 0.00010 -0.00001 0.00000 -0.00002 0.00000 0.00005 -0.00001 0.00001 0.00003 0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00008 0.00001 -0.00007 0.00006 -0.00017 0.00000 0.00013 0.00004 -0.00005 -0.00003 0.00007 0.00000 0.00002 -0.00001 0.00011 -0.00011 -0.00005 0.00001 0.00004 -0.00001 -0.00002 -0.00005 0.00007 -0.00003 -0.00002 0.00005 0.00001 -0.00007 0.00007 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00006 0.00012 -0.00006 0.00004 0.00003 0.00002 -0.00005 -0.00001 -0.00004 0.00001 -0.00002 0.00006 -0.00005 0.00000 -0.00001 -0.00070 0.00019 0.00019 0.00020 0.00017 0.00022 0.00021 0.00014 0.00018 0.00017 -0.00002 0.00003 0.00002 -0.00020 -0.00020 -0.00025 -0.00026 -0.00005 -0.00006 0.00008 0.00003 0.00004 0.00021 0.00017 0.00017 0.00007 0.00003 0.00003 0.00009 0.00008 0.00018 0.00003 0.00002 0.00011 0.00003 0.00002 0.00011 -0.00027 -0.00040 -0.00032 -0.00045 -0.00030 -0.00043 0.00023 0.00027 0.00036 0.00040 -0.00010 -0.00005 -0.00024 -0.00019 0.00006 0.00001 0.00006 0.00002 0.00008 0.00007 0.00005 0.00003 0.00002 0.00000 0.00086 0.00080 0.00081 0.00091 0.00085 0.00086 -0.00011 0.00000 0.00002 -0.00007 0.00010 0.00003 -0.00003 -0.00001 0.00000 0.00008 0.00001 0.00000 0.00003 0.00009 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00005 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00003 -0.00005 0.00007 -0.00006 0.00003 -0.00008 -0.00008 0.00017 0.00000 -0.00005 -0.00008 0.00004 0.00002 -0.00002 0.00008 0.00014 -0.00011 0.00002 -0.00003 0.00004 -0.00007 0.00001 -0.00009 0.00008 -0.00010 0.00000 0.00011 -0.00002 -0.00019 0.00006 0.00003 0.00014 -0.00001 0.00007 -0.00001 -0.00005 -0.00004 0.00017 -0.00014 -0.00001 0.00003 0.00004 -0.00006 -0.00003 0.00002 -0.00002 -0.00002 0.00009 -0.00001 -0.00010 0.00005 -0.00032 0.00014 0.00004 0.00002 0.00049 0.00055 0.00047 0.00053 0.00058 0.00050 0.00046 0.00051 0.00043 -0.00070 -0.00071 -0.00079 -0.00080 -0.00062 -0.00063 0.00057 0.00047 0.00038 0.00060 0.00049 0.00040 0.00056 0.00046 0.00037 0.00022 0.00024 0.00038 0.00011 0.00013 0.00027 0.00021 0.00024 0.00037 -0.00080 -0.00096 -0.00086 -0.00102 -0.00095 -0.00110 0.00065 0.00079 0.00081 0.00095 -0.00006 0.00010 -0.00022 -0.00006 0.00020 0.00006 0.00021 0.00007 0.00237 0.00231 0.00238 0.00222 0.00216 0.00224 0.00179 0.00176 0.00187 0.00193 0.00191 0.00201 2.91065 2.85315 1.88755 2.91962 2.86435 2.91469 2.92721 2.09250 2.08793 2.89618 2.08571 2.09847 2.77933 2.60905 2.58525 2.07263 2.08697 2.08560 2.08573 2.07100 2.87380 2.87436 2.09715 2.09270 2.08131 2.09566 2.09375 2.07992 1.87951 1.73062 1.92245 1.75281 1.90314 1.92470 1.98278 1.96414 1.95598 1.87930 1.91821 1.90232 1.91987 1.88638 1.96137 1.89034 1.90521 1.93562 1.91004 1.85816 2.00347 2.14020 2.13875 2.14685 2.02691 2.10939 1.93017 1.92841 1.91503 1.89020 1.90446 1.89494 2.16683 2.06359 2.05138 2.14551 2.16945 1.96822 1.93586 1.92233 1.98191 1.85597 1.88241 1.88011 1.93307 1.91721 1.99096 1.85598 1.88542 1.87544 -2.03846 1.12046 -3.13312 -1.06644 2.75325 0.66136 -1.38950 0.83436 -1.25753 2.97479 -1.38919 2.80211 0.75125 -2.37141 0.78019 -0.34348 2.80812 1.89034 -1.24124 3.10231 -1.08825 1.00057 0.95096 3.04358 -1.15078 -1.25192 0.84070 2.92952 -0.96967 -3.11405 1.15271 1.10872 -1.03567 -3.05209 -3.10916 1.02964 -0.98678 0.56460 -2.61827 2.68330 -0.49957 -1.55502 1.54529 -0.06133 3.02233 3.12150 -0.07802 -0.02529 3.11369 3.07185 -0.07236 -0.05215 -3.13618 3.07897 -0.00506 1.81919 -2.41412 -0.30395 -1.32006 0.72981 2.83999 1.92919 -2.30895 -0.20232 -1.21478 0.83027 2.93689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.006248 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.378576e-08 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 12 2 3 28 4 7 8 5 13 14 6 15 16 9 10 9 17 18 19 20 21 11 12 22 23 24 25 26 27 1.5403 1.5098 0.9988 1.545 1.5157 1.5424 1.549 1.1073 1.1049 1.5325 1.1037 1.1105 1.4707 1.3806 1.3681 1.0968 1.1044 1.1036 1.1037 1.0959 1.5208 1.5211 1.1098 1.1074 1.1014 1.109 1.108 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 1 4 4 7 3 3 3 5 5 13 4 4 4 6 6 15 5 5 9 3 3 9 3 3 3 18 18 19 6 6 7 6 6 11 10 10 10 22 22 23 10 10 10 25 25 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 28 4 7 8 7 8 8 5 13 14 13 14 14 6 15 16 15 16 16 9 10 10 9 17 17 18 19 20 19 20 20 7 21 21 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 107.6909 99.1533 110.1518 100.4268 109.0466 110.2822 113.5953 112.537 112.0721 107.6805 109.9029 108.9937 110.0017 108.0766 112.3698 108.3147 109.1596 110.905 109.4348 106.4691 114.7897 122.6294 122.537 123.0109 116.1336 120.8529 110.5919 110.5005 109.7195 108.2988 109.1099 108.5726 124.1465 118.236 117.5381 122.931 124.2904 112.7785 110.9174 110.1395 113.5527 106.3423 107.8557 107.7216 110.7575 109.8494 114.0686 106.3402 108.0325 107.4523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 1 1 1 7 7 7 8 8 8 1 1 4 4 8 8 1 1 1 4 4 4 7 7 7 3 3 3 13 13 13 14 14 14 4 4 15 15 16 16 5 5 10 10 5 5 9 9 3 3 17 17 6 6 6 12 12 12 6 6 6 11 11 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 28 4 7 8 5 13 14 5 13 14 5 13 14 9 17 9 17 9 17 18 19 20 18 19 20 18 19 20 6 15 16 6 15 16 6 15 16 9 10 9 10 9 10 7 21 7 21 11 12 11 12 6 21 6 21 22 23 24 22 23 24 25 26 27 25 26 -116.777 64.1893 -179.5167 -61.104 157.7212 37.862 -79.6393 47.7747 -72.0845 170.4142 -79.6209 160.5199 43.0187 -135.8318 44.7425 -19.6352 160.9392 108.3438 -71.0819 177.7165 -62.379 57.3066 54.4517 174.3562 -65.9582 -71.7622 48.1424 167.828 -55.5705 -178.4361 66.0239 63.5186 -59.347 -174.887 -178.154 58.9805 -56.5596 32.3952 -149.9608 153.7912 -28.5648 -89.042 88.602 -3.5513 173.1215 178.8024 -4.5249 -1.4459 178.3952 176.0168 -4.1421 -2.9993 -179.6934 176.4001 -0.294 104.0962 -138.4512 -17.5514 -75.7615 41.6911 162.591 110.432 -132.3938 -11.6992 -69.7126 47.4617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,12,8,9,5,7,4,10,6,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:28OOCCCC3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s6s7;s6;s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450929 0.000000 1.430094 2.282956 0.000000 2.403566 2.687149 1.541826 0.000000 3.753652 4.178511 2.551116 1.529675 0.000000 4.129811 4.977907 2.960080 2.511120 1.510207 0.000000 2.374211 3.629525 1.507910 2.517571 2.874149 2.453033 0.000000 2.394507 2.700687 1.531181 2.547396 3.243776 3.855829 2.487353 0.000000 3.531355 4.693871 2.511022 2.849737 2.524076 1.451912 1.341547 3.459415 0.000000 5.404991 6.246609 4.294040 3.697880 2.492188 1.341534 3.663682 5.168133 2.436742 0.000000 6.370705 6.966212 5.253178 4.291355 2.928405 2.485172 4.935829 6.028843 3.830009 1.499768 0.000000 6.232158 7.278117 5.229229 4.926339 3.888129 2.485204 4.226203 6.139473 2.891092 1.499812 2.546272 0.000000 2.514522 2.846334 2.174603 1.099877 2.156810 2.812671 2.906699 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-0.02948 -0.03121 0.00912 -0.00378 0.01015 0.00307 0.00185 0.02197 -0.04340 0.00957 -0.00098 -0.05798 -0.01238 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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0.31217 0.41446 1.13261 0.85906 0.98034 0.93366 1.20488 0.97884 1.16752 0.45572 0.27288 0.34855 1.17441 0.81384 0.75394 0.45977 0.80726 0.90747 0.82812 -0.05621 -0.04163 -0.02004 1.17425 0.81414 0.72129 0.65194 0.88189 0.89217 0.90745 0.15939 0.17412 0.19745 1.17419 0.81413 0.71916 0.67019 0.87944 0.90435 0.91854 0.14195 0.17118 0.20963 1.17431 0.81387 0.75152 0.37870 0.93201 0.88631 0.80459 -0.13132 -0.17896 0.17589 1.17435 0.81399 0.74878 0.53400 0.93487 0.91400 0.77120 0.02922 0.13006 0.25431 1.17421 0.81426 0.72824 0.68281 0.92039 0.93919 0.87252 0.21910 0.25462 0.15332 1.17436 0.81394 0.75432 0.53233 0.94756 0.93090 0.75716 0.06561 0.10158 0.26401 1.17438 0.81395 0.74979 0.40052 0.93101 0.87857 0.76852 -0.03917 -0.04439 0.20470 1.17417 0.81425 0.72524 0.71708 0.92143 0.90168 0.92542 0.23933 0.17989 0.23688 1.17416 0.81425 0.72495 0.71489 0.91632 0.90838 0.92565 0.22591 0.18070 0.23255 0.51549 0.26520 0.51693 0.24250 0.51978 0.25738 0.51668 0.25066 0.51822 0.24243 0.51399 0.26466 0.51158 0.25496 0.51186 0.24093 0.52251 0.24453 0.51135 0.25026 0.51428 0.25557 0.51608 0.24064 0.51135 0.25248 0.51469 0.25495 0.51432 0.24912 0.50028 0.13968 -2.7370 1.3533 -0.2205 3.0612 -78.0133 -68.7442 -71.8623 3.3854 -0.5206 -3.0213 -5.1400 4.1291 1.0109 3.3854 -0.5206 -3.0213 -41.0576 -10.8166 -11.7199 7.3316 5.7873 -7.1361 15.3831 5.9960 -4.5398 -10.1171 -2615.1235 -541.7568 -276.7503 17.8164 -31.2619 3.9854 -3.2607 -43.7745 -8.9993 -494.2945 -432.4179 -137.8667 -34.5329 -14.3265 16.5981 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 0 152.1058 AuxInfo=1/0/N:11,12,8,9,5,7,4,10,6,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:28OOCCCC3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s6s7;s6;s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.540304 0.000000 1.509820 2.462823 0.000000 2.504790 2.950376 1.545034 0.000000 3.852694 4.466935 2.566183 1.549029 0.000000 4.217650 5.244198 3.020543 2.560308 1.532549 0.000000 2.324912 3.717902 1.515697 2.511575 2.893906 2.508683 0.000000 2.485629 2.892718 1.542371 2.583361 3.295385 3.946322 2.543283 0.000000 3.519563 4.839708 2.535412 2.847019 2.530203 1.470742 1.368068 3.536829 0.000000 5.551841 6.577179 4.400343 3.808455 2.556656 1.380599 3.762868 5.275326 2.500666 0.000000 6.595919 7.392682 5.390360 4.462098 3.033898 2.549826 5.058019 6.139025 3.913372 1.520779 0.000000 6.403182 7.615886 5.395277 5.069011 3.984383 2.566300 4.396481 6.313579 3.029968 1.521064 2.533300 0.000000 2.554995 3.045641 2.156953 1.107309 2.177643 2.827524 2.829121 3.487970 3.061145 3.929772 4.605875 5.065632 0.000000 2.918673 2.770000 2.184073 1.104885 2.188856 3.511259 3.463968 2.715520 3.910859 4.676365 5.081403 6.034489 1.790571 0.000000 4.632841 5.050049 3.504285 2.166134 1.103705 2.184944 3.912038 4.246171 3.432667 2.728063 2.672027 4.226505 2.483165 2.494926 0.000000 4.298346 4.801550 2.854840 2.182137 1.110463 2.171257 3.276423 3.031027 3.029278 3.064774 3.384967 4.463892 3.091094 2.495694 1.773758 0.000000 2.501924 3.982945 2.228174 3.491484 3.987503 3.500258 1.096793 2.966025 2.147923 4.647582 6.027621 5.030740 3.722344 4.363817 5.008085 4.297994 0.000000 3.453629 3.873154 2.190157 2.805358 2.985231 3.671958 2.903716 1.104395 3.529742 4.875541 5.601717 5.970080 3.856791 2.925590 3.920634 2.382842 3.483773 0.000000 2.757096 3.331454 2.188434 3.532035 4.204922 4.573882 2.719619 1.103648 3.851470 5.876622 6.887734 6.724132 4.320022 3.772627 5.222733 3.936616 2.724292 1.789722 0.000000 2.703789 2.472115 2.178512 2.881449 3.824391 4.751856 3.480184 1.103725 4.495337 6.079704 6.794396 7.226002 3.739324 2.588916 4.602991 3.553023 3.886617 1.798894 1.792263 0.000000 4.320431 5.745044 3.510386 3.931788 3.530140 2.211176 2.111651 4.425574 1.095937 2.740254 4.255304 2.672810 4.042188 5.003920 4.351141 3.974376 2.437428 4.400398 4.543811 5.440907 0.000000 6.967807 7.712860 5.918899 4.844507 3.599688 3.180896 5.628005 6.836321 4.501477 2.179314 1.109755 2.933559 4.752535 5.436894 3.012434 4.160985 6.595961 6.412895 7.627093 7.423860 4.822595 0.000000 7.524643 8.373329 6.258033 5.449035 3.962162 3.356076 5.805700 6.880988 4.589524 2.167672 1.107398 2.659903 5.665068 6.062090 3.682599 4.110751 6.708868 6.236223 7.558807 7.590879 4.748590 1.774676 0.000000 6.447926 7.052592 5.172101 4.109978 2.638586 2.735503 5.133251 5.747522 4.189519 2.205555 1.101399 3.491401 4.417364 4.521882 2.096346 2.784604 6.172820 5.132362 6.596281 6.278757 4.749260 1.787229 1.783799 0.000000 7.147037 8.365025 6.027430 5.792681 4.580411 3.232431 4.999667 6.739850 3.659802 2.176948 2.880556 1.108969 5.943797 6.712182 4.857198 4.825518 5.572697 6.256692 7.084059 7.695011 3.208200 3.470226 2.587328 3.780322 0.000000 7.094784 8.260671 6.187108 5.690828 4.633594 3.338580 5.256715 7.218920 3.916992 2.164650 2.693851 1.107969 5.520571 6.625497 4.653505 5.228716 5.901131 6.914955 7.687865 8.074848 3.584140 2.680779 2.762212 3.774040 1.774479 0.000000 6.002162 7.342658 5.160661 5.099054 4.284003 2.759748 3.950506 6.152733 2.659472 2.211481 3.504497 1.100661 5.024918 6.150601 4.715741 4.825221 4.391275 5.959328 6.420922 7.116988 1.984841 3.859356 3.741253 4.381017 1.788002 1.780599 0.000000 1.964611 0.998837 2.996087 3.130169 4.676396 5.429740 4.130798 3.738705 5.116108 6.686919 7.448515 7.709254 2.880942 2.967923 5.100195 5.193457 4.448275 4.654187 4.242878 3.373908 6.005314 7.625629 8.484173 7.152457 8.551436 8.237100 7.442008 0.000000 2.0969466 0.4626896 0.4285634 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5142 LenP2D= 17695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.18D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -539.994281897228 -540.090856225014 -0.096574327786 -540.263595764686 -0.172739539672 -540.264789414723 -0.001193650037 -540.274540039036 -0.009750624313 -540.274747192893 -0.000207153857 -540.274768514741 -0.000021321847 -540.274780568114 -0.000012053373 -540.274775979154 0.000004588960 -540.274775853401 0.000000125753 -540.274776301096 -0.000000447695 -540.274776390067 -0.000000088972 -540.274776423615 -0.000000033547 -540.274776424884 -0.000000001270 -540.274776424924 -0.000000000040 -540.274776424949 -0.000000000025 -540.274776425 16 5.384892295644e+02 -2.732775501280e+03 9.178567470546e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07681506e+00 5.32417794e-01 -8.67471510e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000159898 -0.049952081 -0.020822127 0.033329812 0.020844283 0.005905037 -0.021430347 0.012557263 0.023805466 -0.003238612 0.003944563 0.004673295 0.005196764 -0.000492722 -0.004363031 0.016549670 0.002870378 0.000957303 0.023388625 -0.005712201 -0.006818849 0.000988468 0.001563272 0.014831206 -0.008892036 0.002606436 0.000712203 -0.022008149 0.003510032 -0.001359382 -0.007910232 0.000214747 0.008057292 -0.008675906 -0.000610333 -0.008343060 -0.002026203 -0.004921370 -0.006259376 0.004854441 0.001313000 0.003764994 -0.006094410 0.003278610 -0.000023589 0.001742146 0.002175844 0.007866974 0.007254178 -0.004302813 -0.000003976 -0.004965806 -0.001043506 0.003050359 0.000735321 -0.006058792 -0.000353725 0.002674443 0.004910823 -0.003178940 -0.006587976 -0.004240057 0.000497698 -0.001847335 0.006058866 -0.007066729 -0.007641301 -0.000911723 -0.000941045 0.005119206 0.004960746 0.000659425 -0.002082882 -0.006792561 0.005216958 -0.006126926 0.001722256 -0.000305772 0.003489616 -0.006190202 -0.000841423 0.004045530 0.018697241 -0.019317187 0.049952081 0.010554971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.295697506699 -540.295714486399 -0.000016979700 -540.295712695570 0.000001790830 -540.295714681235 -0.000001985665 -540.295714732663 -0.000000051428 -540.295714739601 -0.000000006938 -540.295714740363 -0.000000000763 -540.295714740394 -0.000000000031 -540.295714740398 -0.000000000004 -540.295714740 9 5.375364189739e+02 -2.696723610304e+03 9.004814561565e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O 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 -18.800168 -18.797214 -9.955674 -9.913784 -9.905614 -9.903031 -9.899331 -9.898237 -9.892981 -9.892473 -9.892145 -9.877331 -0.981454 -0.828801 -0.761835 -0.719117 -0.676592 -0.664613 -0.626078 -0.614289 -0.556321 -0.543733 -0.487643 -0.451382 -0.439015 -0.424677 -0.406473 -0.402981 -0.389056 -0.378538 -0.364478 -0.358964 -0.347298 -0.343407 -0.341457 -0.338933 -0.325399 -0.318272 -0.307484 -0.304245 -0.288859 -0.266700 -0.258021 -0.238964 -0.198560 -0.183609 -0.071026 -0.038772 0.034211 0.057635 0.077948 0.091949 0.099724 0.108375 0.113293 0.131805 0.134858 0.139093 0.141448 0.142647 0.148339 0.163328 0.170317 0.172253 0.179436 0.186611 0.195405 0.202255 0.208967 0.214943 0.221588 0.229789 0.237410 0.246156 0.273151 0.283930 0.285109 0.298920 0.314255 0.321740 0.331009 0.340961 0.344907 0.358831 0.368002 0.375329 0.390593 0.401051 0.410178 0.423899 0.438718 0.443806 0.454332 0.467737 0.473366 0.492444 0.520962 0.538739 0.543352 0.568612 0.586918 0.595799 0.601194 0.629786 0.656341 0.707312 0.731103 0.741354 0.780473 0.799551 0.824302 0.851341 0.864396 0.901078 0.925379 0.937390 0.951502 0.957838 0.975563 1.006108 1.029612 1.061909 1.068937 1.090095 1.108195 1.114874 1.138527 1.148780 1.156510 1.177982 1.197303 1.231990 1.255128 1.284583 1.314107 1.344705 1.407884 1.435755 1.584260 1.715448 22.370249 22.523040 22.568787 22.606068 22.623078 22.644036 22.660294 22.686926 22.742663 22.781967 41.416490 41.506641 29.118418 29.119628 15.959766 15.957174 15.955628 15.954520 15.956889 15.954520 15.956581 15.955948 15.956065 15.955752 2.567615 2.556066 1.561665 1.586098 1.499649 1.604326 1.360807 1.444281 1.466875 1.535071 1.376079 1.536949 1.306465 1.433864 1.370481 1.330793 0.955878 1.086836 1.306205 1.201761 1.382511 1.115490 1.356051 1.186447 1.290562 1.326148 1.391985 1.559862 1.458584 1.389963 1.315979 2.298792 2.547077 1.260108 2.506698 2.278242 1.561913 1.425671 1.436254 1.248289 1.283531 1.309472 1.018570 1.087200 1.240519 1.153428 1.081867 1.238780 1.008013 1.287930 1.105625 1.180280 1.194203 1.277773 1.071596 1.304738 1.218984 1.248007 1.133352 1.407553 1.444075 1.350683 1.401121 1.421131 1.343399 1.327425 1.594849 1.435578 1.445364 1.798773 1.378213 1.626940 2.498724 1.838540 2.288848 2.172142 1.832732 1.894180 1.667465 2.279042 1.829482 1.895733 1.840500 2.567694 1.913709 1.827748 2.330706 2.300908 2.316217 2.340630 2.448819 3.137957 2.266651 2.314064 2.028915 2.263526 2.014324 2.204945 2.603150 2.720103 3.060493 2.983710 2.957679 2.996664 3.004524 3.011550 2.961055 2.854556 2.926351 2.822706 2.894870 2.626684 2.588187 2.621404 2.675918 2.730211 2.765329 2.646678 2.833741 3.053116 2.870781 2.747046 2.753077 2.681847 3.043567 2.940975 4.546773 5.102933 57.412966 57.410943 57.405612 57.387022 57.403952 57.399806 57.383462 57.384131 57.402826 57.396319 105.854312 105.841870 5.375364189739D+02 PT2220.700S 2017-07-30T08:31:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.223696 -0.334057 0.373071 -0.574072 -0.602753 0.393092 -0.304778 -0.758663 -0.341762 0.162108 -0.835390 -0.817765 0.219305 0.240577 0.222839 0.232663 0.239350 0.221351 0.233463 0.247203 0.232969 0.238391 0.230146 0.243274 0.236172 0.230360 0.236559 0.360042 0.00000 -9.90303 -9.89933 -9.89824 -9.89298 -9.89247 -9.89215 -9.87733 -0.98145 -0.82880 -0.76184 -0.71912 -0.67659 -0.66461 -0.62608 -0.61429 -0.55632 -0.54373 -0.48764 -0.45138 -0.43901 -0.42468 -0.40647 -0.40298 -0.38906 -0.37854 -0.36448 -0.35896 -0.34730 -0.34341 -0.34146 -0.33893 -0.32540 -0.31827 -0.30748 -0.30424 -0.28886 -0.26670 -0.25802 -0.23896 -0.19856 -0.18361 -0.07103 -0.03877 0.03421 0.05764 0.07795 0.09195 0.09972 0.10838 0.11329 0.13180 0.13486 0.13909 0.14145 0.14265 0.14834 0.16333 0.17032 0.17225 0.17944 0.18661 0.19541 0.20226 0.20897 0.21494 0.22159 0.22979 0.23741 0.24616 0.27315 0.28393 0.28511 0.29892 0.31425 0.32174 0.33101 0.34096 0.34491 0.35883 0.36800 0.37533 0.39059 0.40105 0.41018 0.42390 0.43872 0.44381 0.45433 0.46774 0.47337 0.49244 0.52096 0.53874 0.54335 0.56861 0.58692 0.59580 0.60119 0.62979 0.65634 0.70731 0.73110 0.74135 0.78047 0.79955 0.82430 0.85134 0.86440 0.90108 0.92538 0.93739 0.95150 0.95784 0.97556 1.00611 1.02961 1.06191 1.06894 1.09010 1.10819 1.11487 1.13853 1.14878 1.15651 1.17798 1.19730 1.23199 1.25513 1.28458 1.31411 1.34471 1.40788 1.43576 1.58426 1.71545 22.37025 22.52304 22.56879 22.60607 22.62308 22.64404 22.66029 22.68693 22.74266 22.78197 41.41649 41.50664 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80017 -18.79721 -9.95567 -9.91378 -9.90561 -9.90303 -9.89933 -9.89824 -9.89298 -9.89247 -9.89215 -9.87733 -0.98145 -0.82880 -0.76184 -0.71912 -0.67659 -0.66461 -0.62608 -0.61429 -0.55632 -0.54373 -0.48764 -0.45138 -0.43901 -0.42468 -0.40647 -0.40298 -0.38906 -0.37854 -0.36448 -0.35896 -0.34730 -0.34341 -0.34146 -0.33893 -0.32540 -0.31827 -0.30748 -0.30424 -0.28886 -0.26670 -0.25802 -0.23896 -0.19856 -0.18361 -0.07103 -0.03877 0.03421 0.05764 0.07795 0.09195 0.09972 0.10838 0.11329 0.13180 0.13486 0.13909 0.14145 0.14265 0.14834 0.16333 0.17032 0.17225 0.17944 0.18661 0.19541 0.20226 0.20897 0.21494 0.22159 0.22979 0.23741 0.24616 0.27315 0.28393 0.28511 0.29892 0.31425 0.32174 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0.01537 -0.01365 0.06810 -0.00697 -0.29544 -0.26054 -0.16936 -0.01873 -0.43639 -0.82604 -0.85524 -0.24631 0.63441 0.15943 -1.23326 -0.17123 0.29394 0.05165 0.00010 -0.09248 0.11451 0.08701 -0.01836 -0.00994 0.00983 -0.11254 -0.09146 -0.07336 -0.12468 0.05236 0.02472 0.04426 0.15085 -0.04829 0.17635 -0.25716 0.08508 0.02722 -0.03507 -0.01702 0.00555 -0.00663 -0.00282 0.00744 -0.00112 0.01075 -0.02921 0.00824 -0.00326 -0.06719 -0.00633 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13284 0.85878 0.98866 0.95586 0.98629 1.01430 1.25247 0.26330 0.35071 0.43031 1.13271 0.85905 0.98354 0.94211 1.12709 1.06208 1.11573 0.44355 0.35897 0.34505 1.17453 0.81384 0.75382 0.48978 0.78102 0.89951 0.81574 -0.03685 -0.04658 -0.00971 1.17428 0.81417 0.72186 0.65820 0.86754 0.88792 0.91070 0.12789 0.16981 0.19126 1.17425 0.81416 0.71872 0.67829 0.86764 0.89552 0.91179 0.14708 0.17554 0.20020 1.17439 0.81394 0.75088 0.41956 0.91469 0.87629 0.79041 -0.13686 -0.16362 0.19445 1.17440 0.81402 0.74973 0.54807 0.92140 0.90712 0.76701 0.04180 0.11683 0.25711 1.17424 0.81430 0.72731 0.69496 0.91923 0.93509 0.86279 0.21716 0.25166 0.14412 1.17441 0.81398 0.75384 0.54834 0.93397 0.91970 0.75127 0.08521 0.09574 0.26073 1.17445 0.81400 0.75013 0.44001 0.91453 0.86614 0.75854 -0.04701 -0.05870 0.20274 1.17421 0.81429 0.72255 0.73372 0.91417 0.89490 0.91699 0.22758 0.17564 0.23152 1.17421 0.81429 0.72334 0.72557 0.90994 0.90075 0.91560 0.21902 0.18161 0.22167 0.51076 0.27164 0.51323 0.26163 0.51512 0.26691 0.51095 0.26884 0.51283 0.24652 0.51042 0.27448 0.50979 0.26094 0.50708 0.24228 0.51764 0.27624 0.50598 0.26224 0.50827 0.26754 0.51333 0.24534 0.50681 0.26433 0.50760 0.26791 0.51421 0.25423 0.48762 0.15588 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.233514 -0.369886 0.364897 -0.523627 -0.583181 0.365860 -0.297499 -0.740852 -0.337206 0.185168 -0.805570 -0.786000 0.217603 0.225139 0.217967 0.220214 0.240642 0.215102 0.229269 0.250641 0.206127 0.231780 0.224193 0.241331 0.228857 0.224482 0.231558 0.356506 0.00000 -1.17963773e+00 5.41731357e-01 -8.33851666e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9983 1.3769 -0.2119 3.3062 -76.4297 -69.2883 -71.6392 3.5767 -1.4488 -2.5237 -3.9773 3.1641 0.8132 3.5767 -1.4488 -2.5237 -48.8345 -11.9302 -11.8386 5.5426 9.3834 -13.4656 18.4864 6.2553 -3.9818 -10.9951 -2783.2497 -531.8990 -290.8942 40.9194 -57.0204 -0.1133 -14.7309 -42.9366 -24.9803 -524.6108 -442.6842 -141.5249 -46.8581 -8.0349 17.2798 0 -540.2957147 7.92E-9 1.449E-5 -2.9570106,2.3524104,0.6046002,2.6591664,-1.0771359,-1.8762958 C01 [X(C10H16O2)] -1.1796377 0.5417314 -0.0833852 @ -0.000002624 -0.000015274 -0.000007490 -0.000002230 -0.000002894 -0.000003509 -0.000008814 0.000047227 0.000009827 0.000018891 -0.000006281 -0.000029464 -0.000000024 -0.000011186 -0.000004181 0.000013137 0.000009260 -0.000004652 -0.000043325 -0.000049374 0.000004278 0.000012213 0.000017596 0.000017323 0.000029729 0.000003407 0.000018147 -0.000047578 0.000001656 0.000003138 0.000017495 -0.000018397 0.000016336 -0.000004427 0.000017395 -0.000002587 -0.000001460 -0.000015755 -0.000001696 -0.000000548 -0.000003434 -0.000010303 0.000007565 0.000000854 -0.000008812 0.000005975 0.000010822 -0.000004486 0.000002893 0.000004438 0.000003771 0.000004958 -0.000000813 -0.000012040 0.000001195 -0.000001677 -0.000012924 0.000003978 -0.000004550 -0.000008945 0.000001186 0.000004167 0.000010117 -0.000004269 0.000006393 -0.000004055 0.000003328 0.000012910 0.000003141 0.000007033 0.000007069 -0.000011840 -0.000003645 0.000001562 0.000015000 0.000001790 -0.000000238 0.000016266 -0.000011537 0.000001627 0.000022478 -0.000000887 -0.000016511 -0.000012839 152.1058 AuxInfo=1/0/N:11,12,8,9,5,7,4,10,6,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:28OOCCCC3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s6s7;s6;s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000102984 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,8,9,5,7,4,10,6,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:28OOCCCC3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s6s7;s6;s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27869.inp" -scrdir="/scratch/" chk=000102984-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 000102984 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000209 0.000054 0.031630 0.007867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.277002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.4100440313 152 352 152 46 46 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 28 28 28 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 0 152.1058 AuxInfo=1/0/N:11,12,8,9,5,7,4,10,6,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:28OOCCCC3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s6s7;s6;s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.540304 0.000000 1.509820 2.462822 0.000000 2.504790 2.950376 1.545034 0.000000 3.852694 4.466935 2.566184 1.549030 0.000000 4.217650 5.244197 3.020543 2.560308 1.532549 0.000000 2.324911 3.717901 1.515697 2.511575 2.893906 2.508683 0.000000 2.485629 2.892718 1.542371 2.583362 3.295385 3.946322 2.543283 0.000000 3.519562 4.839708 2.535412 2.847019 2.530203 1.470742 1.368068 3.536829 0.000000 5.551840 6.577179 4.400344 3.808455 2.556656 1.380599 3.762868 5.275326 2.500666 0.000000 6.595918 7.392681 5.390360 4.462097 3.033897 2.549825 5.058018 6.139024 3.913372 1.520779 0.000000 6.403182 7.615886 5.395278 5.069012 3.984383 2.566300 4.396481 6.313580 3.029968 1.521064 2.533300 0.000000 2.554994 3.045640 2.156953 1.107309 2.177644 2.827524 2.829120 3.487970 3.061144 3.929772 4.605876 5.065632 0.000000 2.918673 2.769999 2.184072 1.104885 2.188857 3.511259 3.463968 2.715520 3.910858 4.676365 5.081403 6.034490 1.790571 0.000000 4.632842 5.050049 3.504286 2.166134 1.103705 2.184944 3.912038 4.246172 3.432667 2.728063 2.672026 4.226505 2.483165 2.494927 0.000000 4.298346 4.801550 2.854841 2.182137 1.110463 2.171256 3.276423 3.031027 3.029277 3.064773 3.384966 4.463892 3.091094 2.495694 1.773758 0.000000 2.501924 3.982945 2.228174 3.491484 3.987503 3.500257 1.096793 2.966026 2.147923 4.647581 6.027620 5.030740 3.722343 4.363817 5.008085 4.297995 0.000000 3.453628 3.873153 2.190157 2.805358 2.985231 3.671958 2.903715 1.104394 3.529741 4.875541 5.601716 5.970080 3.856791 2.925590 3.920634 2.382843 3.483773 0.000000 2.757095 3.331453 2.188434 3.532036 4.204922 4.573882 2.719619 1.103648 3.851469 5.876621 6.887733 6.724132 4.320022 3.772627 5.222734 3.936617 2.724292 1.789722 0.000000 2.703789 2.472115 2.178513 2.881449 3.824392 4.751856 3.480184 1.103725 4.495336 6.079704 6.794396 7.226003 3.739324 2.588916 4.602992 3.553024 3.886617 1.798893 1.792262 0.000000 4.320430 5.745043 3.510386 3.931788 3.530139 2.211176 2.111651 4.425574 1.095937 2.740254 4.255303 2.672810 4.042187 5.003919 4.351141 3.974376 2.437428 4.400397 4.543810 5.440906 0.000000 6.967808 7.712859 5.918899 4.844507 3.599688 3.180896 5.628005 6.836322 4.501477 2.179314 1.109755 2.933558 4.752536 5.436895 3.012434 4.160985 6.595961 6.412895 7.627093 7.423861 4.822595 0.000000 7.524642 8.373328 6.258034 5.449035 3.962161 3.356076 5.805700 6.880989 4.589524 2.167672 1.107399 2.659903 5.665068 6.062090 3.682599 4.110751 6.708868 6.236223 7.558807 7.590880 4.748590 1.774675 0.000000 6.447926 7.052591 5.172101 4.109978 2.638585 2.735503 5.133251 5.747522 4.189519 2.205554 1.101399 3.491401 4.417365 4.521882 2.096345 2.784603 6.172820 5.132362 6.596280 6.278757 4.749259 1.787230 1.783799 0.000000 7.147036 8.365024 6.027430 5.792681 4.580410 3.232431 4.999667 6.739850 3.659802 2.176948 2.880555 1.108969 5.943797 6.712181 4.857198 4.825517 5.572697 6.256692 7.084059 7.695011 3.208200 3.470225 2.587328 3.780322 0.000000 7.094783 8.260670 6.187108 5.690827 4.633593 3.338580 5.256715 7.218920 3.916992 2.164650 2.693851 1.107968 5.520570 6.625497 4.653504 5.228715 5.901131 6.914955 7.687865 8.074848 3.584141 2.680779 2.762211 3.774040 1.774479 0.000000 6.002161 7.342657 5.160661 5.099053 4.284002 2.759748 3.950506 6.152733 2.659472 2.211481 3.504497 1.100661 5.024918 6.150600 4.715741 4.825221 4.391275 5.959328 6.420922 7.116988 1.984841 3.859356 3.741253 4.381017 1.788003 1.780599 0.000000 1.964612 0.998837 2.996087 3.130169 4.676397 5.429740 4.130797 3.738705 5.116108 6.686920 7.448515 7.709255 2.880942 2.967922 5.100195 5.193457 4.448275 4.654187 4.242877 3.373908 6.005314 7.625630 8.484173 7.152457 8.551436 8.237100 7.442008 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:11,12,8,9,5,7,4,10,6,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3/rA:28OOCCCC3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s3;s3;s6s7;s6;s10;s10;s4;s4;s5;s5;s7;s8;s8;s8;s9;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0969467 0.4626896 0.4285634 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= 5460 NPrTT= 27328 LenC2= 5142 LenP2D= 17695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.18D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.037837981759 -540.121942708313 -0.084104726554 -540.267072129101 -0.145129420787 -539.999523193440 0.267548935661 -540.260697480496 -0.261174287057 -540.295417855425 -0.034720374929 -540.295480529788 -0.000062674362 -540.295507576821 -0.000027047033 -540.295509228254 -0.000001651433 -540.295697075823 -0.000187847569 -540.295697276572 -0.000000200749 -540.295697199952 0.000000076620 -540.295697380078 -0.000000180126 -540.295697395101 -0.000000015023 -540.295697395316 -0.000000000215 -540.295697395446 -0.000000000129 -540.295697395449 -0.000000000003 -540.295697395445 0.000000000004 -540.295697395 18 5.375366081701e+02 -2.696724107123e+03 9.004817575266e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409913. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 5.29D+02 1.80D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 1.60D+02 3.42D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 5.08D-01 6.56D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 1.21D-04 1.15D-03. 38 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 7.40D-09 1.18D-05. 4 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 6.47D-13 7.01D-08. 1 vectors produced by pass 6 Test12= 5.60D-15 1.15D-09 XBig12= 3.29D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.453 -1.450 104.684 -3.162 2.205 85.092 374.576 -15.438 180.061 -9.462 3.475 138.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1154.800S 2017-07-30T08:36:45.000+02:00 -18.80015 -18.79719 -9.95567 -9.91378 -9.90561 -9.90304 -9.89932 -9.89824 -9.89297 -9.89248 -9.89215 -9.87733 -0.98144 -0.82879 -0.76184 -0.71912 -0.67659 -0.66461 -0.62608 -0.61429 -0.55632 -0.54373 -0.48764 -0.45138 -0.43901 -0.42467 -0.40647 -0.40298 -0.38906 -0.37854 -0.36448 -0.35896 -0.34730 -0.34341 -0.34145 -0.33893 -0.32540 -0.31827 -0.30748 -0.30424 -0.28886 -0.26670 -0.25802 -0.23895 -0.19855 -0.18361 -0.07102 -0.03877 0.03421 0.05765 0.07796 0.09195 0.09972 0.10838 0.11330 0.13181 0.13486 0.13909 0.14145 0.14265 0.14835 0.16333 0.17031 0.17225 0.17944 0.18661 0.19541 0.20226 0.20897 0.21494 0.22159 0.22979 0.23742 0.24615 0.27316 0.28394 0.28513 0.29893 0.31426 0.32174 0.33101 0.34096 0.34494 0.35883 0.36800 0.37536 0.39059 0.40109 0.41019 0.42389 0.43873 0.44382 0.45432 0.46777 0.47340 0.49245 0.52098 0.53872 0.54336 0.56860 0.58693 0.59581 0.60121 0.62979 0.65635 0.70733 0.73116 0.74138 0.78048 0.79957 0.82431 0.85136 0.86439 0.90109 0.92539 0.93740 0.95152 0.95785 0.97559 1.00611 1.02961 1.06192 1.06897 1.09009 1.10821 1.11487 1.13853 1.14879 1.15652 1.17798 1.19733 1.23200 1.25511 1.28460 1.31412 1.34471 1.40789 1.43576 1.58425 1.71543 22.37025 22.52304 22.56879 22.60607 22.62308 22.64403 22.66030 22.68694 22.74266 22.78197 41.41651 41.50666 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.233538 -0.369917 0.365087 -0.523846 -0.582703 0.365575 -0.297659 -0.740839 -0.337118 0.185364 -0.805688 -0.786063 0.217619 0.225120 0.217930 0.220121 0.240668 0.215081 0.229266 0.250633 0.206135 0.231807 0.224207 0.241352 0.228862 0.224484 0.231569 0.356493 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.233538 -0.013425 0.365087 -0.081107 -0.144652 0.365575 -0.056991 -0.045859 -0.130983 0.185364 -0.108322 -0.101149 0.00000 1.17530012e+00 -5.39161818e-01 -1.44355607e-01 1.93452696e+02 -1.45028733e+00 1.04683891e+02 -3.16162769e+00 2.20520574e+00 8.50921843e+01 -12.2654 0.0008 0.0010 0.0011 12.6415 19.3074 38.6039 81.1070 98.5306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3780 80.8841 98.5218 116.8874 118.4586 160.5271 201.0932 202.6552 211.8825 217.3201 271.9969 281.2584 332.6822 370.3202 394.7760 411.0124 452.3709 468.6695 498.6369 530.4824 594.8000 642.3356 706.3346 749.5496 777.6017 805.8407 831.6997 889.0697 930.2774 951.2160 955.8812 964.1800 973.8590 987.9266 1021.3360 1074.6612 1084.0179 1108.1172 1117.5868 1138.2717 1207.8579 1212.1507 1223.0170 1247.9208 1278.9478 1307.0217 1318.1114 1347.7388 1375.5806 1387.9182 1391.9261 1407.2380 1454.9525 1458.6882 1461.2395 1465.7345 1469.2068 1479.4125 1479.9743 1485.2737 1616.1733 1648.6980 2958.1909 2961.8661 2964.0366 2990.7291 2996.0180 3028.0642 3030.2419 3052.8705 3063.1469 3089.9131 3098.8323 3099.8059 3105.0605 3121.3780 3148.1878 3485.7088 3.8292 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