Gaussian 09 GINC-KIMIK2063 CBGUSER 000039642 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:14,15,18,17,16,13,12,11,10,5,4,8,6,7,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:36O1NNCCC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s6;s1s3s7;s7;s6;s8;s8;s2;s2;s10s12;s11;s13s17;s4;s4;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32335.inp" -scrdir="/scratch/" chk=000039642.chk nprocshared=4 mem=3GB #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 000039642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 9 4 14 15 5 9 23 5 19 20 21 22 7 8 11 9 10 12 13 16 24 17 25 16 26 18 27 28 29 30 31 32 33 34 18 35 36 1.2409 1.4573 1.4642 1.4642 1.4453 1.3972 1.0161 1.5216 1.0985 1.0977 1.096 1.0936 1.4044 1.4152 1.4044 1.4601 1.3952 1.4044 1.4044 1.3918 1.0873 1.3952 1.0874 1.3951 1.0881 1.3951 1.0881 1.0958 1.0961 1.0958 1.0942 1.097 1.0962 1.0862 1.3917 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 4 4 14 5 5 9 2 2 2 5 5 19 3 3 3 4 4 21 7 7 8 6 6 9 6 6 12 1 1 3 7 7 16 6 6 17 8 8 16 8 8 18 2 2 2 28 28 29 2 2 2 31 31 32 10 10 12 11 11 18 13 13 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 15 15 9 23 23 5 19 20 19 20 20 4 21 22 21 22 22 8 11 11 9 10 10 12 13 13 3 7 7 16 24 24 17 25 25 16 26 26 18 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 34 34 18 35 35 17 36 36 110.6437 110.6486 110.2556 123.3484 117.8447 118.8067 110.336 111.5488 109.6326 109.8791 108.7498 106.5883 111.2219 108.8963 104.6045 110.9694 112.4882 108.4036 119.2655 121.4556 119.2789 122.4278 120.6847 116.8875 119.2839 119.2729 121.4432 122.9297 120.2737 116.7873 120.0437 120.7778 119.1785 120.6747 121.6624 117.6628 120.68 120.5368 118.7832 120.684 120.5375 118.7785 110.5631 112.1568 110.6152 108.3701 106.5345 108.4024 111.9408 110.2925 112.4982 104.8056 109.3628 107.5722 120.0422 120.0149 119.943 120.0493 119.9618 119.9889 120.0402 119.9518 120.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 14 15 15 15 4 4 4 15 15 15 4 4 4 14 14 14 9 9 9 23 23 23 5 5 23 23 2 2 2 19 19 19 20 20 20 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 6 6 13 13 6 6 12 12 7 7 24 24 6 6 25 25 8 8 26 26 8 8 27 27 11 11 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 4 4 4 4 4 4 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 5 19 20 5 19 20 28 29 30 28 29 30 31 32 33 31 32 33 4 21 22 4 21 22 1 7 1 7 3 21 22 3 21 22 3 21 22 9 10 9 10 12 13 12 13 17 25 17 25 1 3 1 3 16 24 16 24 16 26 16 26 18 27 18 27 12 34 12 34 18 35 18 35 10 34 10 34 17 36 17 36 13 36 13 36 -178.3919 59.1795 -58.6448 59.1056 -63.323 178.8527 58.8849 -62.1929 176.6516 -178.3836 60.5387 -60.6168 -72.2492 171.4762 51.3737 165.0222 48.7476 -71.3549 -90.0102 32.5847 148.3081 89.8161 -147.5891 -31.8657 0.01 -178.8783 -179.8146 1.297 178.79 57.3987 -64.2415 -57.806 -179.1973 59.1625 58.5109 -62.8804 175.4794 -179.9972 -0.0193 0.0134 179.9913 -0.0079 -179.9923 179.9816 -0.0027 -179.9941 -0.0656 0.0165 179.945 91.0681 -90.0123 -88.9106 90.0091 0.0399 -179.9748 -179.981 0.0043 0.0149 -179.9896 179.9989 -0.0056 -0.0151 179.9993 -179.999 0.0153 -0.0328 179.9872 179.9817 0.0017 -0.0126 179.9833 -179.9439 0.052 0.0054 179.9854 -179.9902 -0.0101 0.0192 -179.9851 -179.995 0.0008 -0.0052 179.999 179.9988 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9170 LenP2D= 29596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.25D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00213 0.00469 0.00649 0.00724 0.00892 0.01086 0.01737 0.01780 0.01931 0.01999 0.02009 0.02064 0.02082 0.02094 0.02100 0.02121 0.02151 0.02166 0.02170 0.02182 0.02187 0.02318 0.02359 0.04452 0.04554 0.04740 0.05655 0.05769 0.07052 0.07094 0.07447 0.07525 0.09267 0.09450 0.12510 0.12957 0.13682 0.15517 0.15938 0.15987 0.15991 0.16001 0.16002 0.16005 0.16019 0.16030 0.16096 0.16157 0.16432 0.16544 0.17978 0.19323 0.21193 0.21798 0.22056 0.22517 0.22740 0.22821 0.23414 0.24715 0.25419 0.25832 0.26240 0.30406 0.31806 0.33897 0.33985 0.34052 0.34101 0.34130 0.34160 0.34185 0.34264 0.34429 0.34766 0.35038 0.35040 0.35152 0.35248 0.35260 0.35325 0.35535 0.36531 0.36641 0.37316 0.38671 0.39112 0.40542 0.41802 0.43251 0.43605 0.44547 0.45258 0.45659 0.45800 0.45908 0.46259 0.46413 0.48433 0.50793 0.84893 RFO step: Lambda=-1.97719747D-09. 1 2 0.00023524 0.00000004 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.40679 2.79398 2.79105 2.78914 2.78300 2.62573 1.92923 2.93009 2.11921 2.08675 2.08326 2.08796 2.73593 2.74446 2.71483 2.85655 2.65536 2.70930 2.71084 2.69649 2.07139 2.64004 2.06470 2.63553 2.07222 2.63640 2.07240 2.08603 2.11635 2.08867 2.08635 2.08744 2.11834 2.06951 2.70301 2.07042 2.07030 1.97294 1.97720 1.95426 2.12252 2.08162 2.07145 1.94999 1.95829 1.89802 1.90987 1.87107 1.87288 1.95800 1.89404 1.89120 1.88849 1.93775 1.89292 2.06785 2.14964 2.06558 2.11604 2.08960 2.07720 2.09050 2.08489 2.10779 2.11767 2.16152 2.00394 2.11900 2.08808 2.07519 2.10740 2.07189 2.10345 2.10608 2.07401 2.10306 2.10852 2.07119 2.10347 1.91387 1.98183 1.91209 1.88765 1.88388 1.88183 1.93001 1.91291 1.97288 1.87602 1.88382 1.88514 2.09304 2.08671 2.10340 2.10844 2.08915 2.08556 2.09153 2.10062 2.09103 -2.67322 1.45759 -0.61144 1.36319 -0.78919 -2.85821 0.97182 -1.14187 3.03638 -3.05280 1.11669 -0.98824 -0.99072 -3.05587 1.12355 3.03613 0.97098 -1.13278 -1.43860 0.64702 2.69912 1.56916 -2.62841 -0.57631 0.02226 -3.10866 -2.98625 0.16601 -3.10369 1.09063 -0.98472 -0.92412 -3.01299 1.19485 1.10167 -0.98720 -3.06255 -3.13990 -0.02672 0.01802 3.13120 0.02100 -3.12163 -3.13613 0.00443 3.11866 -0.05489 -0.00662 3.10301 0.68882 -2.46375 -2.42456 0.70606 0.01373 -3.08151 3.12754 0.03231 -0.00194 3.13109 3.14071 -0.00945 0.00022 -3.14150 3.14076 -0.00096 0.00583 -3.12713 3.10140 -0.03157 0.00417 3.13701 -3.10489 0.02796 -0.01170 3.12118 3.13861 -0.01170 -0.00281 -3.14122 3.13891 0.00051 0.00065 3.13907 -3.13221 0.00621 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 -0.00020 -0.00025 -0.00019 0.00034 0.00029 0.00035 0.00025 0.00011 -0.00029 -0.00043 -0.00015 -0.00012 -0.00018 -0.00012 -0.00008 -0.00014 -0.00009 -0.00006 -0.00011 -0.00007 -0.00003 -0.00009 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00011 0.00003 -0.00015 -0.00001 0.00005 0.00009 0.00010 0.00013 0.00004 0.00005 0.00005 0.00006 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00006 -0.00007 -0.00010 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 2.40680 2.79398 2.79105 2.78913 2.78298 2.62572 1.92922 2.93010 2.11920 2.08675 2.08326 2.08796 2.73594 2.74445 2.71483 2.85653 2.65536 2.70930 2.71084 2.69650 2.07140 2.64005 2.06470 2.63553 2.07222 2.63640 2.07240 2.08603 2.11635 2.08867 2.08635 2.08745 2.11834 2.06951 2.70301 2.07042 2.07030 1.97290 1.97721 1.95422 2.12253 2.08165 2.07148 1.94999 1.95830 1.89798 1.90989 1.87105 1.87290 1.95795 1.89405 1.89120 1.88847 1.93777 1.89296 2.06784 2.14965 2.06558 2.11606 2.08959 2.07719 2.09051 2.08489 2.10778 2.11765 2.16154 2.00394 2.11901 2.08808 2.07518 2.10739 2.07189 2.10346 2.10608 2.07399 2.10308 2.10851 2.07118 2.10349 1.91387 1.98181 1.91207 1.88766 1.88390 1.88184 1.93002 1.91290 1.97289 1.87601 1.88381 1.88513 2.09303 2.08670 2.10342 2.10844 2.08915 2.08556 2.09153 2.10064 2.09101 -2.67337 1.45739 -0.61163 1.36312 -0.78931 -2.85833 0.97186 -1.14182 3.03644 -3.05282 1.11669 -0.98824 -0.99073 -3.05587 1.12356 3.03621 0.97106 -1.13270 -1.43880 0.64677 2.69894 1.56950 -2.62812 -0.57596 0.02251 -3.10855 -2.98654 0.16559 -3.10385 1.09051 -0.98490 -0.92424 -3.01307 1.19471 1.10158 -0.98726 -3.06266 -3.13997 -0.02675 0.01793 3.13116 0.02098 -3.12166 -3.13613 0.00442 3.11870 -0.05488 -0.00660 3.10300 0.68871 -2.46372 -2.42472 0.70604 0.01378 -3.08142 3.12764 0.03244 -0.00190 3.13114 3.14076 -0.00939 0.00021 -3.14150 3.14074 -0.00096 0.00580 -3.12719 3.10133 -0.03166 0.00415 3.13699 -3.10487 0.02797 -0.01171 3.12120 3.13858 -0.01170 -0.00279 -3.14119 3.13891 0.00052 0.00064 3.13905 -3.13222 0.00619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000927 0.000235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.995948e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 9 4 14 15 5 9 23 5 19 20 21 22 7 8 11 9 10 12 13 16 24 17 25 16 26 18 27 28 29 30 31 32 33 34 18 35 36 1.2736 1.4785 1.477 1.4759 1.4727 1.3895 1.0209 1.5505 1.1214 1.1043 1.1024 1.1049 1.4478 1.4523 1.4366 1.5116 1.4052 1.4337 1.4345 1.4269 1.0961 1.3971 1.0926 1.3947 1.0966 1.3951 1.0967 1.1039 1.1199 1.1053 1.1041 1.1046 1.121 1.0951 1.4304 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 4 4 14 5 5 9 2 2 2 5 5 19 3 3 3 4 4 21 7 7 8 6 6 9 6 6 12 1 1 3 7 7 16 6 6 17 8 8 16 8 8 18 2 2 2 28 28 29 2 2 2 31 31 32 10 10 12 11 11 18 13 13 17 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 15 15 9 23 23 5 19 20 19 20 20 4 21 22 21 22 22 8 11 11 9 10 10 12 13 13 3 7 7 16 24 24 17 25 25 16 26 26 18 27 27 28 29 30 29 30 30 31 32 33 32 33 33 12 34 34 18 35 35 17 36 36 113.0412 113.2852 111.9708 121.6114 119.2681 118.6856 111.726 112.2019 108.7486 109.4273 107.2045 107.308 112.1849 108.5205 108.358 108.2025 111.025 108.4561 118.479 123.1654 118.3491 121.2404 119.725 119.0149 119.777 119.4552 120.7677 121.3337 123.8457 114.8175 121.4097 119.6384 118.8998 120.7449 118.7105 120.5189 120.6693 118.8321 120.4967 120.8093 118.6707 120.52 109.6569 113.5503 109.5546 108.1546 107.9382 107.8212 110.5811 109.6015 113.0376 107.4881 107.9347 108.0104 119.9223 119.5596 120.5162 120.8046 119.6995 119.494 119.8359 120.3569 119.8069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 14 14 14 15 15 15 4 4 4 15 15 15 4 4 4 14 14 14 9 9 9 23 23 23 5 5 23 23 2 2 2 19 19 19 20 20 20 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 6 6 13 13 6 6 12 12 7 7 24 24 6 6 25 25 8 8 26 26 8 8 27 27 11 11 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 4 4 4 4 4 4 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 5 19 20 5 19 20 28 29 30 28 29 30 31 32 33 31 32 33 4 21 22 4 21 22 1 7 1 7 3 21 22 3 21 22 3 21 22 9 10 9 10 12 13 12 13 17 25 17 25 1 3 1 3 16 24 16 24 16 26 16 26 18 27 18 27 12 34 12 34 18 35 18 35 10 34 10 34 17 36 17 36 13 36 13 -153.1641 83.5136 -35.0327 78.105 -45.2172 -163.7636 55.6814 -65.4241 173.9719 -174.9128 63.9817 -56.6222 -56.7642 -175.0885 64.3747 173.9573 55.633 -64.9038 -82.4255 37.0717 154.6484 89.9061 -150.5967 -33.0199 1.2755 -178.1132 -171.0994 9.5119 -177.8285 62.4884 -56.4203 -52.9482 -172.6313 68.46 63.1208 -56.5623 -175.471 -179.9032 -1.531 1.0324 179.4046 1.2031 -178.8563 -179.6868 0.2538 178.6862 -3.145 -0.3793 177.7894 39.4662 -141.1625 -138.9173 40.454 0.7864 -176.5573 179.1949 1.8512 -0.111 179.3981 179.9493 -0.5417 0.0124 -179.9949 179.9523 -0.0549 0.3341 -179.1714 177.697 -1.8086 0.2387 179.7373 -177.8969 1.6017 -0.6702 178.8306 179.8289 -0.6703 -0.1611 -179.9784 179.8463 0.029 0.037 179.8554 -179.4626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:14,15,18,17,16,13,12,11,10,5,4,8,6,7,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:36O1NNCCC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s6;s1s3s7;s7;s6;s8;s8;s2;s2;s10s12;s11;s13s17;s4;s4;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579691 0.000000 2.318768 3.724573 0.000000 3.528030 1.457305 2.448739 0.000000 2.871015 2.445466 1.445294 1.521618 0.000000 3.264922 6.502560 3.323178 5.070293 4.665118 0.000000 2.344869 5.926982 2.433667 4.565979 3.797902 1.404444 0.000000 4.527332 7.881338 4.571161 6.438131 5.972338 1.415191 2.432796 0.000000 1.240863 4.589318 1.397159 3.318914 2.502212 2.510702 1.460106 3.791572 0.000000 3.166409 6.885400 3.241428 5.604802 4.556430 2.432869 1.395178 2.808464 2.433301 0.000000 3.487533 6.006521 3.534202 4.601996 4.636261 1.404433 2.450203 2.432952 2.920495 3.724029 0.000000 4.988412 8.614495 5.033618 7.201938 6.467322 2.432989 2.788711 1.404404 4.247361 2.414011 3.712237 0.000000 5.616719 8.669461 5.648452 7.224872 6.992651 2.432874 3.712074 1.404429 4.943348 4.212823 2.788768 2.450015 0.000000 5.544273 1.464246 4.850418 2.402573 3.752781 7.207614 6.867071 8.577819 5.608086 7.969326 6.452905 9.475105 9.179453 0.000000 5.505971 1.464200 4.193702 2.402607 2.857911 7.273103 6.593348 8.584397 5.319378 7.378911 6.930411 9.189536 9.434357 2.402584 0.000000 4.438675 8.179943 4.493917 6.847905 5.868198 2.808683 2.414088 2.432718 3.722943 1.391757 4.213045 1.395110 3.723797 9.207595 8.654244 0.000000 4.822954 7.021061 4.852777 5.663096 5.899411 2.432729 3.723941 2.808522 4.315660 4.865540 1.395167 4.212856 2.413979 7.249639 7.968807 5.060634 0.000000 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8.141162 9.139271 9.588145 10.223295 9.450755 7.276311 0.000000 6.398347 10.075165 7.502503 8.728346 8.662131 3.959464 5.406413 3.455795 6.352709 6.195993 3.444299 4.657063 2.165991 10.282684 11.160478 5.892172 2.191828 1.095558 8.632506 7.985196 8.829540 9.563748 7.632183 7.277000 4.348650 4.801725 2.505732 9.661410 10.226665 11.332292 11.241166 12.124690 11.173776 6.816806 2.514367 0.000000 0.8635662 0.1819662 0.1578775 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9032 LenP2D= 28998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.26D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -765.753945943259 -765.852533545989 -0.098587602730 -765.897283662705 -0.044750116716 -765.310165083921 0.587118578784 -766.040269672106 -0.730104588185 -766.076175970439 -0.035906298333 -766.084367480320 -0.008191509882 -766.085418834859 -0.001051354539 -766.085521937513 -0.000103102654 -766.085530697711 -0.000008760197 -766.085371649536 0.000159048175 -766.085371034078 0.000000615457 -766.085372175945 -0.000001141867 -766.085372237878 -0.000000061933 -766.085372321356 -0.000000083478 -766.085372323370 -0.000000002014 -766.085372323512 -0.000000000142 -766.085372323544 -0.000000000033 -766.085372323521 0.000000000023 -766.085372324 19 7.633962845116e+02 -4.271150486158e+03 1.497578755563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19639671e-02 4.06078320e-01 -1.83778452e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019578636 -0.002685714 0.038810227 0.008134980 -0.000022218 0.003739279 -0.024068103 -0.001072281 0.006162439 0.000225322 -0.005080557 0.011175784 -0.004710440 -0.006320181 -0.002183259 0.009300491 0.003290048 0.002887231 -0.006888099 -0.024142752 -0.014032381 -0.010892398 -0.001261568 -0.001910874 0.018387326 0.005992816 -0.025047883 0.016319246 -0.000693762 0.003638856 0.007427795 0.025126389 0.001951007 -0.008392374 -0.021505774 -0.003238651 -0.009696684 0.021210447 -0.001459674 0.003793065 -0.000529209 0.010459012 0.013421378 -0.007542472 0.005307789 -0.024611192 0.000630200 -0.005071326 0.024288079 -0.000714706 0.005788199 -0.025550239 -0.002139727 -0.006556413 -0.004301727 0.007203293 -0.014236479 -0.001468683 0.000683695 0.005403690 0.002682130 -0.000062559 0.005281367 0.008808961 -0.001991230 -0.003641663 -0.004848325 0.000537388 -0.002960448 0.004963383 -0.003153409 0.001144614 0.005372358 -0.003932396 0.001970394 -0.005567066 0.002329901 -0.001375047 -0.005371491 -0.002887438 -0.001387213 -0.004411097 0.001904645 0.004056066 -0.001203238 0.010360928 -0.011181867 0.005802824 -0.001337790 -0.000115460 -0.003941631 -0.005080032 -0.000601132 0.004984787 0.003151800 0.001748607 -0.003908711 0.004595177 -0.014200361 -0.002929269 -0.005388653 -0.000899238 0.003114636 0.005329774 0.001222164 -0.003844631 0.005197925 -0.000647360 0.038810227 0.009931215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.107179555890 -766.107189995519 -0.000010439629 -766.107189948373 0.000000047146 -766.107190064111 -0.000000115737 -766.107190065773 -0.000000001662 -766.107190068212 -0.000000002439 -766.107190068471 -0.000000000260 -766.107190068456 0.000000000015 -766.107190068465 -0.000000000009 -766.107190068 9 7.621931658252e+02 -4.216957588722e+03 1.471362705039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.728694 -14.026304 -13.988791 -9.999477 -9.929332 -9.925257 -9.923637 -9.921553 -9.917667 -9.916631 -9.914652 -9.914259 -9.911216 -9.908852 -9.908261 -9.907915 -9.906353 -9.900338 -0.941485 -0.844573 -0.830557 -0.798628 -0.750811 -0.713025 -0.681065 -0.675217 -0.654909 -0.635404 -0.602470 -0.572706 -0.556863 -0.550030 -0.529738 -0.518893 -0.482000 -0.464811 -0.448206 -0.442725 -0.424820 -0.417787 -0.411016 -0.401951 -0.386668 -0.383962 -0.376265 -0.368729 -0.362742 -0.358519 -0.350980 -0.346521 -0.341661 -0.331604 -0.326548 -0.321046 -0.314489 -0.301891 -0.298410 -0.297397 -0.293083 -0.257596 -0.227264 -0.216437 -0.199993 -0.197369 -0.159275 -0.082931 -0.047021 -0.034634 0.009646 0.044589 0.057784 0.072709 0.098172 0.104263 0.106836 0.108244 0.116938 0.119439 0.121717 0.128604 0.134570 0.139562 0.144297 0.144569 0.152155 0.157163 0.167186 0.172267 0.180864 0.189640 0.193019 0.193474 0.206622 0.210724 0.211128 0.220769 0.226385 0.230926 0.234017 0.244005 0.250063 0.258282 0.261915 0.270678 0.277257 0.282425 0.293435 0.299607 0.308491 0.317199 0.322727 0.330747 0.335959 0.340164 0.347465 0.351524 0.353142 0.356355 0.361187 0.369052 0.374458 0.377493 0.378884 0.384983 0.392124 0.397791 0.398963 0.402881 0.409834 0.422716 0.427381 0.431030 0.437171 0.445319 0.454308 0.466142 0.480296 0.484715 0.502278 0.522149 0.538826 0.561013 0.567312 0.572974 0.586232 0.596104 0.613727 0.632073 0.640173 0.654581 0.672046 0.696651 0.710819 0.724316 0.737762 0.771945 0.776668 0.802029 0.816139 0.829951 0.839346 0.847484 0.888642 0.895316 0.911544 0.918569 0.938692 0.942560 0.953634 0.964437 0.973258 0.994902 1.004170 1.014870 1.032217 1.037003 1.057424 1.075297 1.096097 1.118431 1.127690 1.131232 1.143812 1.162472 1.170901 1.205992 1.218642 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-0.63009 0.87432 2.19692 0.37516 0.00094 -0.05656 -0.08695 -0.00514 0.05674 -0.02061 0.02808 0.01583 -0.05335 0.00848 0.00654 0.00595 -0.04374 0.07658 -0.05773 -0.01616 -0.00006 -0.00017 0.00783 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13251 0.85919 0.96964 0.87523 1.29717 1.04013 1.04043 0.43248 0.34817 0.28289 1.15937 0.83099 0.83067 0.72334 0.89446 0.95529 1.16536 0.06915 0.11547 0.34227 1.15918 0.83115 0.82497 0.70969 0.96049 1.12447 1.02019 0.12712 0.39980 0.21146 1.17436 0.81421 0.73465 0.61404 0.79329 0.90663 0.92329 0.02478 0.12865 0.21366 1.17433 0.81422 0.73548 0.62420 0.75529 0.91220 0.96417 0.05762 0.13355 0.21828 1.17436 0.81373 0.75131 0.50198 0.89567 0.91117 0.79277 -0.15375 -0.03772 0.15728 1.17434 0.81380 0.74992 0.48341 0.88975 0.91530 0.79758 -0.06754 -0.13177 0.20496 1.17436 0.81381 0.75540 0.44769 0.90354 0.91324 0.78822 -0.27570 -0.05962 0.14894 1.17452 0.81392 0.78473 0.28765 0.90040 0.77508 0.81507 0.09702 0.13982 0.07868 1.17438 0.81402 0.75077 0.56365 0.91633 0.92038 0.77582 0.16145 0.10757 0.23388 1.17438 0.81396 0.75424 0.56590 0.94964 0.89238 0.77102 0.19035 0.04684 0.21250 1.17439 0.81400 0.75522 0.55507 0.93003 0.90627 0.77198 0.20025 0.10050 0.22970 1.17438 0.81400 0.75229 0.55491 0.91828 0.91004 0.78543 0.16936 0.10566 0.24332 1.17431 0.81434 0.73475 0.68410 0.92602 0.81057 0.93443 0.21649 0.10810 0.21426 1.17430 0.81434 0.73426 0.68702 0.90300 0.89755 0.87313 0.19078 0.17289 0.16899 1.17439 0.81414 0.75292 0.52667 0.90224 0.93016 0.78000 -0.00235 0.14053 0.23175 1.17441 0.81411 0.75454 0.53565 0.90006 0.92931 0.77451 -0.01008 0.14783 0.23106 1.17441 0.81414 0.75481 0.53441 0.91035 0.92215 0.77210 0.06771 0.08663 0.20550 0.51091 0.31707 0.51395 0.23374 0.50755 0.23063 0.51665 0.26712 0.49591 0.19328 0.51594 0.23298 0.50986 0.20151 0.51555 0.24394 0.51592 0.24747 0.51338 0.25101 0.50932 0.30385 0.51322 0.26587 0.51570 0.26554 0.51314 0.25976 0.50816 0.30438 0.51588 0.25367 0.51584 0.25493 0.51606 0.25519 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277831 -0.086376 -0.368522 -0.327565 -0.389340 0.193206 0.170258 0.390125 0.133118 -0.418248 -0.371194 -0.437401 -0.427672 -0.617373 -0.616252 -0.250446 -0.251404 -0.242205 0.172025 0.252303 0.261821 0.216234 0.310809 0.251074 0.288635 0.240507 0.236614 0.235612 0.186832 0.220913 0.218761 0.227100 0.187460 0.230442 0.229230 0.228751 0.00000 1.43276224e-02 -4.31033230e-01 -1.55133422e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0364 -1.0956 -3.9431 4.0926 -90.2945 -95.2395 -115.0227 -1.0429 -3.7446 5.2242 9.8911 4.9461 -14.8371 -1.0429 -3.7446 5.2242 -57.1921 -33.5211 6.3601 -27.1027 2.1589 -34.3021 -10.0130 -18.5305 6.4113 -2.9814 -6753.3470 -1345.8085 -429.4983 176.7521 82.9115 123.9150 -78.0818 66.6222 -152.2029 -1368.0723 -1368.1469 -314.8660 4.2149 26.3521 69.8077 0 -766.1071901 3.951E-9 4.73E-6 7.3537641,3.677292,-11.0310561,-0.7753567,-2.7840158,3.8840515 C01 [X(C15H18N2O1)] 0.0143276 -0.4310332 -1.5513342 @ 0.000006025 0.000009108 0.000004308 0.000001456 -0.000001960 0.000001467 0.000007453 0.000021073 -0.000008603 -0.000003920 0.000003023 -0.000009625 -0.000000262 -0.000013747 0.000009079 -0.000005013 0.000001404 -0.000000534 0.000008735 0.000003635 0.000001550 0.000006123 -0.000000292 0.000001469 -0.000011299 -0.000018887 -0.000002679 0.000003427 0.000000488 0.000001393 0.000002269 0.000001566 -0.000001620 0.000000757 -0.000007367 0.000002715 -0.000003052 0.000002863 -0.000000241 -0.000000868 0.000002841 -0.000003353 -0.000004112 0.000005399 0.000005455 -0.000005516 -0.000000454 0.000002985 -0.000000181 -0.000000160 -0.000002394 -0.000002603 -0.000003804 -0.000004177 0.000000026 -0.000000162 0.000000270 0.000001484 0.000000396 0.000001889 -0.000000553 0.000006487 0.000001511 -0.000001252 0.000000946 0.000000818 -0.000002171 -0.000006574 0.000007418 0.000001785 -0.000002500 0.000007138 -0.000001721 0.000000300 -0.000002109 0.000000163 0.000000010 0.000002098 0.000000094 -0.000003946 -0.000000885 -0.000001848 0.000001450 -0.000003517 -0.000000869 0.000000271 -0.000004196 0.000000426 0.000000455 -0.000004330 0.000001039 0.000000192 -0.000000460 0.000001651 0.000000533 0.000001159 0.000000555 -0.000001829 -0.000001086 0.000003070 -0.000002465 0.000003887 -0.000001722 0.000001391 -0.000004766 0.000000425 0.000000317 -0.000002032 224.17329999999987 AuxInfo=1/0/N:14,15,18,17,16,13,12,11,10,5,4,8,6,7,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:36O1NNCCC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s6;s1s3s7;s7;s6;s8;s8;s2;s2;s10s12;s11;s13s17;s4;s4;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000039642 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:14,15,18,17,16,13,12,11,10,5,4,8,6,7,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:36O1NNCCC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s6;s1s3s7;s7;s6;s8;s8;s2;s2;s10s12;s11;s13s17;s4;s4;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17868.inp" -scrdir="/scratch/" chk=000039642-Freq.chk nprocshared=4 mem=3GB #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 000039642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000029 0.079114 0.028794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.277045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.2944896995 216 504 216 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:14,15,18,17,16,13,12,11,10,5,4,8,6,7,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:36O1NNCCC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s6;s1s3s7;s7;s6;s8;s8;s2;s2;s10s12;s11;s13s17;s4;s4;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.503498 0.000000 2.322346 3.812171 0.000000 3.370311 1.478508 2.509478 0.000000 2.828727 2.507461 1.472701 1.550537 0.000000 3.075935 6.900987 3.694975 5.476688 4.998182 0.000000 2.460011 6.010491 2.445163 4.604191 3.835625 1.447794 0.000000 4.486729 8.253769 4.869373 6.803476 6.265646 1.452304 2.492093 0.000000 1.273620 4.614243 1.389478 3.283017 2.498928 2.578987 1.511622 3.892449 0.000000 3.607359 6.713128 2.906943 5.352216 4.334033 2.467389 1.405155 2.837790 2.513953 0.000000 2.993021 6.766826 4.231323 5.426227 5.275904 1.436626 2.536867 2.480830 3.019106 3.802305 0.000000 5.197228 8.753620 5.090680 7.307943 6.554191 2.496556 2.854939 1.433698 4.365784 2.442659 3.794229 0.000000 5.462503 9.264275 6.125265 7.827009 7.462649 2.493183 3.803922 1.434513 5.071747 4.272283 2.839934 2.493497 0.000000 5.168931 1.476962 4.937121 2.465111 3.786216 7.537830 6.873987 8.922120 5.496953 7.759626 7.134444 9.601815 9.769136 0.000000 5.670262 1.475949 4.458094 2.467731 3.171091 7.843444 6.826526 9.106192 5.537269 7.297161 7.886782 9.433189 10.195937 2.447653 0.000000 4.852083 8.085099 4.296789 6.693740 5.739975 2.866993 2.469907 2.457727 3.841326 1.426922 4.302590 1.394663 3.768790 9.096663 8.630636 0.000000 4.310477 7.958896 5.606746 6.653100 6.633475 2.463273 3.805316 2.841506 4.416015 4.929910 1.397052 4.275200 2.444989 8.168316 9.109004 5.127297 0.000000 5.398817 9.141693 6.432881 7.768398 7.622499 2.863999 4.310870 2.460545 5.284252 5.126826 2.458540 3.770192 1.395123 9.444642 10.201841 4.918129 1.430372 0.000000 3.975234 2.167181 2.718214 1.121436 2.195107 5.487961 4.677209 6.701428 3.607268 5.336067 5.512951 7.154533 7.698165 2.959485 2.666782 6.572101 6.675936 7.691990 0.000000 2.814974 2.110663 2.755416 1.104260 2.153238 5.009145 4.370868 6.401662 3.041648 5.364437 4.705985 7.102159 7.294595 2.535468 3.390424 6.671470 5.858557 7.072293 1.792722 0.000000 2.553000 2.760195 2.101324 2.165037 1.102411 5.216615 4.097125 6.538504 2.650956 4.674653 5.391869 6.888490 7.707969 3.919830 3.632768 6.100781 6.745325 7.800610 3.091185 2.434580 0.000000 3.842581 2.757612 2.101101 2.203241 1.104900 5.793596 4.513641 6.952375 3.352627 4.710783 6.232760 7.047163 8.223897 4.203480 2.884822 6.071981 7.601049 8.506121 2.600653 3.084561 1.790904 0.000000 3.220492 4.359762 1.020903 3.064323 2.163607 3.834411 2.565326 4.791473 2.081991 2.636448 4.590413 4.799603 6.094239 5.526374 4.741177 3.901655 5.908302 6.562969 2.920234 3.470108 2.983203 2.389184 0.000000 3.828390 6.394272 2.653691 5.148110 3.926343 3.461576 2.167796 3.933143 2.705960 1.096133 4.697792 3.425637 5.367638 7.584961 6.824957 2.179312 5.913906 6.200734 5.183165 5.358401 4.271984 4.080075 2.297726 0.000000 2.276586 5.902431 3.837233 4.652352 4.636033 2.183052 2.765811 3.468142 2.651909 4.159786 1.092592 4.673554 3.932124 6.184046 7.117013 4.947035 2.166979 3.451448 4.878151 3.821797 4.658800 5.671938 4.393362 4.876674 0.000000 6.275690 9.824543 6.157953 8.373353 7.626100 3.483696 3.951495 2.185015 5.462333 3.442469 4.663642 1.096573 2.710054 10.666748 10.470005 2.167905 4.900414 4.100583 8.172039 8.173017 7.973619 8.079531 5.806185 4.336132 5.620396 0.000000 6.494778 10.274007 7.024802 8.821651 8.408234 3.480413 4.673648 2.184045 6.033648 4.895591 3.936571 2.707555 1.096666 10.813189 11.150427 4.097477 3.445529 2.168644 8.642116 8.336457 8.682036 9.109375 6.898759 5.970451 5.028711 2.460439 0.000000 4.665972 2.120577 4.936979 2.688334 3.922369 7.124101 6.599899 8.542677 5.217661 7.626502 6.559941 9.344277 9.300792 1.103879 3.398693 8.950459 7.525332 8.863794 3.348511 2.300125 3.858489 4.574022 5.659780 7.562801 5.543626 10.413110 10.372783 0.000000 5.679570 2.181157 5.299262 2.829987 4.326633 7.694187 7.132380 9.017799 5.880851 8.026455 7.255238 9.723169 9.791510 1.119925 2.797927 9.291694 8.198070 9.435487 2.905832 2.887144 4.678442 4.724924 5.747602 7.924514 6.367993 10.753112 10.810743 1.800883 0.000000 6.061544 2.120339 5.841532 3.411421 4.565913 8.574817 7.865219 9.972174 6.444830 8.708733 8.169808 10.628801 10.835031 1.105278 2.673086 10.072689 9.202763 10.500185 3.935862 3.570564 4.575627 4.830415 6.437101 8.459685 7.192635 11.701622 11.884616 1.786545 1.798204 0.000000 5.602628 2.131436 4.099697 2.714641 2.851760 7.696755 6.538586 8.896122 5.314357 6.816731 7.931591 9.067251 10.084894 3.405906 1.104051 8.138533 9.225546 10.233896 2.916418 3.766309 3.357145 2.211639 4.281580 6.210754 7.244023 10.086738 10.996296 4.231427 3.826687 3.661450 0.000000 6.494425 2.119560 5.452617 3.413661 4.082974 8.844050 7.828447 10.137694 6.483623 8.309732 8.827911 10.482105 11.218131 2.665614 1.104628 9.663893 10.037423 11.178439 3.720123 4.213194 4.344112 3.762831 5.789385 7.800778 8.000810 11.528101 12.189976 3.656838 3.107557 2.412374 1.781042 0.000000 6.167576 2.174845 4.793614 2.818194 3.730271 8.004359 7.064171 9.198872 5.905449 7.517211 8.047824 9.521371 10.239474 2.797993 1.120978 8.771677 9.205233 10.246612 2.558433 3.714705 4.405291 3.460517 4.899905 7.108536 7.344169 10.519692 11.161633 3.816167 2.685568 3.126590 1.799369 1.800697 0.000000 5.754578 8.735112 4.952291 7.394028 6.337392 3.961859 3.452164 3.454067 4.699349 2.185695 5.397555 2.166919 4.657689 9.839756 9.143111 1.095139 6.196921 5.893510 7.242373 7.492845 6.720246 6.502902 4.436753 2.497116 6.024885 2.507279 4.801375 9.771689 10.046125 10.781940 8.546815 10.163559 9.277455 0.000000 4.729366 8.123836 6.231766 6.924608 7.090960 3.454306 4.693823 3.937071 5.056486 5.910297 2.160749 5.370762 3.431959 8.139885 9.355180 6.199458 1.095616 2.188481 6.993562 6.016945 7.141346 8.116828 6.628744 6.846477 2.494882 5.977141 4.345110 7.403323 8.141162 9.139271 9.588145 10.223295 9.450756 7.276311 0.000000 6.398347 10.075166 7.502503 8.728347 8.662132 3.959465 5.406413 3.455795 6.352709 6.195993 3.444299 4.657063 2.165991 10.282684 11.160478 5.892172 2.191828 1.095558 8.632506 7.985196 8.829541 9.563749 7.632183 7.277000 4.348650 4.801725 2.505732 9.661410 10.226665 11.332292 11.241166 12.124691 11.173776 6.816806 2.514367 0.000000 C15H18N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:14,15,18,17,16,13,12,11,10,5,4,8,6,7,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:36O1NNCCC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s6;s1s3s7;s7;s6;s8;s8;s2;s2;s10s12;s11;s13s17;s4;s4;s5;s5;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8635662 0.1819662 0.1578775 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9032 LenP2D= 28998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.26D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -765.794508227389 -765.881621630847 -0.087113403458 -765.917626060083 -0.036004429237 -765.546452324301 0.371173735783 -766.082369881925 -0.535917557625 -766.102253218608 -0.019883336682 -766.106699809699 -0.004446591091 -766.107031674027 -0.000331864328 -766.107068171497 -0.000036497470 -766.107070179050 -0.000002007553 -766.107147004221 -0.000076825171 -766.107146826481 0.000000177741 -766.107147209552 -0.000000383071 -766.107147246513 -0.000000036961 -766.107147265498 -0.000000018985 -766.107147267156 -0.000000001658 -766.107147267182 -0.000000000026 -766.107147267223 -0.000000000040 -766.107147267 18 7.621934657338e+02 -4.216958222093e+03 1.471363119393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754465. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 5.28D+02 1.31D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 1.29D+02 2.03D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 7.03D-01 9.25D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 1.86D-04 1.26D-03. 67 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 3.01D-08 1.99D-05. 5 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 2.70D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 1.14D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.385 -12.489 209.747 16.589 6.342 103.155 392.688 -27.819 455.444 50.268 33.790 184.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2218.400S Sun May 7 21:17:43 2017 -18.72870 -14.02630 -13.98879 -9.99948 -9.92933 -9.92525 -9.92363 -9.92154 -9.91766 -9.91662 -9.91464 -9.91425 -9.91122 -9.90885 -9.90825 -9.90791 -9.90634 -9.90032 -0.94148 -0.84457 -0.83055 -0.79862 -0.75081 -0.71302 -0.68106 -0.67521 -0.65490 -0.63540 -0.60247 -0.57270 -0.55686 -0.55003 -0.52974 -0.51889 -0.48200 -0.46481 -0.44820 -0.44272 -0.42482 -0.41778 -0.41101 -0.40195 -0.38667 -0.38396 -0.37626 -0.36873 -0.36274 -0.35851 -0.35098 -0.34652 -0.34166 -0.33160 -0.32655 -0.32105 -0.31449 -0.30189 -0.29841 -0.29739 -0.29308 -0.25758 -0.22726 -0.21644 -0.19999 -0.19737 -0.15928 -0.08293 -0.04700 -0.03464 0.00965 0.04459 0.05779 0.07271 0.09818 0.10427 0.10684 0.10825 0.11694 0.11943 0.12172 0.12861 0.13458 0.13957 0.14430 0.14457 0.15215 0.15717 0.16718 0.17227 0.18087 0.18965 0.19303 0.19349 0.20663 0.21072 0.21113 0.22079 0.22642 0.23095 0.23404 0.24401 0.25006 0.25829 0.26195 0.27069 0.27725 0.28241 0.29345 0.29964 0.30852 0.31722 0.32276 0.33079 0.33603 0.34017 0.34743 0.35153 0.35315 0.35633 0.36119 0.36904 0.37448 0.37750 0.37891 0.38497 0.39215 0.39774 0.39895 0.40287 0.40984 0.42271 0.42737 0.43103 0.43719 0.44533 0.45430 0.46616 0.48030 0.48466 0.50229 0.52215 0.53882 0.56104 0.56732 0.57295 0.58620 0.59612 0.61374 0.63208 0.64017 0.65460 0.67202 0.69667 0.71080 0.72433 0.73773 0.77187 0.77663 0.80203 0.81615 0.82996 0.83936 0.84749 0.88865 0.89531 0.91154 0.91857 0.93870 0.94256 0.95364 0.96445 0.97328 0.99490 1.00419 1.01487 1.03222 1.03699 1.05742 1.07530 1.09610 1.11847 1.12770 1.13126 1.14383 1.16255 1.17090 1.20613 1.21865 1.23169 1.24776 1.26689 1.27872 1.31901 1.34525 1.44051 1.44331 1.47133 1.51730 1.72960 22.27075 22.47247 22.50292 22.54020 22.56160 22.57276 22.59321 22.59595 22.61115 22.63905 22.66867 22.69345 22.72417 22.76317 22.78986 31.48547 31.52297 41.57756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.277785 -0.086296 -0.368436 -0.327519 -0.389274 0.193317 0.170219 0.390375 0.132927 -0.418215 -0.371287 -0.437504 -0.427834 -0.617429 -0.616261 -0.250476 -0.251447 -0.242162 0.172000 0.252297 0.261804 0.216209 0.310787 0.251023 0.288681 0.240554 0.236655 0.235609 0.186849 0.220924 0.218766 0.227082 0.187440 0.230450 0.229243 0.228714 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.277785 -0.086296 -0.057648 0.096778 0.088739 0.193317 0.170219 0.390375 0.132927 -0.167192 -0.082606 -0.196950 -0.191179 0.025953 0.017026 -0.020026 -0.022204 -0.013448 0.00000 7.53368643e-02 -7.96058936e-01 -1.39753304e+00 2.37385025e+02 -1.24888228e+01 2.09747035e+02 1.65890663e+01 6.34213143e+00 1.03155229e+02 -15.8913 -5.4878 -1.8950 0.0003 0.0004 0.0007 12.9502 25.1289 32.6092 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.1726 24.8072 32.5696 67.0614 83.0202 97.9676 145.2544 170.2489 181.4816 196.7612 216.2687 226.3432 254.6501 281.4511 348.6969 354.5883 389.0030 395.9709 418.3949 443.3561 473.4197 483.7361 507.1333 528.3426 550.3358 578.4891 642.1109 649.5415 717.4364 739.1981 752.4407 787.1579 791.7122 795.5791 820.9897 827.1390 855.3448 886.2727 928.7891 959.0087 968.7975 988.8828 997.6893 1019.3671 1027.7211 1033.8942 1052.0454 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