Gaussian 09 GINC-KIMIK2080 CBGUSER 000285593 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:17,15,16,11,8,12,13,14,6,4,5,9,10,7,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s2s4;s5;s3s6;s2;s8;s9s11;s10;s10;s13;s14;s15s16;s4;s4;s6;s8;s2;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13799.inp" -scrdir="/scratch/" chk=000285593.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285593 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 7 7 10 22 9 30 31 5 7 18 19 6 8 9 20 11 21 12 13 14 12 23 24 15 25 16 26 17 27 17 28 29 1.2147 1.4083 1.4323 1.025 1.4093 1.0077 1.008 1.5025 1.5209 1.1178 1.112 1.3989 1.4016 1.4115 1.0851 1.399 1.0873 1.4137 1.4117 1.4055 1.3923 1.0913 1.0856 1.3949 1.0862 1.3955 1.0952 1.3987 1.0896 1.3986 1.0903 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 9 9 30 5 5 5 7 7 18 4 4 6 5 5 9 1 1 2 5 5 11 3 3 6 2 2 13 8 8 12 9 9 11 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 4 4 4 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 15 15 15 16 16 16 17 17 17 10 22 22 30 31 31 7 18 19 18 19 19 6 8 8 9 20 20 2 4 4 11 21 21 6 12 12 13 14 14 12 23 23 11 24 24 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 126.0852 118.1592 115.6188 117.604 117.4853 113.2366 114.3786 109.4722 111.8373 107.7376 108.685 104.1597 119.7861 119.6065 120.6066 119.3053 120.496 120.1655 123.1708 122.1808 114.6079 119.5978 120.3354 120.0666 119.8477 119.8301 120.2369 117.1403 122.5187 120.3384 120.9927 119.45 119.5572 119.2452 120.481 120.2637 119.3383 120.868 119.7936 119.2772 120.4809 120.2417 120.5989 119.5358 119.8653 120.7831 119.3286 119.8883 119.6639 120.1606 120.1754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 22 22 7 7 22 22 30 30 31 31 7 7 18 18 19 19 5 5 18 18 19 19 4 4 8 8 4 4 6 6 5 5 20 20 5 5 21 21 3 3 6 6 2 2 14 14 2 2 13 13 8 8 23 23 10 10 25 25 10 10 26 26 13 13 27 27 14 14 28 28 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 10 10 10 10 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 1 4 1 4 13 14 13 14 6 12 6 12 6 8 6 8 6 8 1 2 1 2 1 2 9 20 9 20 11 21 11 21 3 12 3 12 12 23 12 23 11 24 11 24 15 25 15 25 16 26 16 26 9 24 9 24 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 -1.3324 -179.0623 -176.879 5.3911 -176.8233 3.7549 -1.1774 179.4008 -21.0924 162.2572 -161.7952 21.5544 113.5482 -66.1287 -125.4541 54.8689 -10.5431 169.78 137.3649 -44.8801 15.4134 -166.8316 -96.877 80.878 179.0692 1.1601 -1.2572 -179.1662 -179.6618 0.1568 0.664 -179.5175 -175.1794 1.4573 2.7367 179.3734 -0.2625 179.8188 179.9184 -0.0003 175.5731 -3.2748 -1.0641 -179.9121 -179.2964 0.8305 0.1387 -179.7345 179.2913 -0.8765 -0.1126 179.7197 0.4641 179.3146 -179.6173 -0.7668 -0.0558 179.9922 179.8187 -0.1333 0.0034 179.9849 -179.8293 0.1522 -0.0521 -179.9928 179.8998 -0.041 0.0789 -179.9803 -179.9025 0.0382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7603 LenP2D= 25002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.64D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00196 0.00750 0.01226 0.01449 0.01540 0.01562 0.01596 0.01815 0.01941 0.01968 0.01999 0.02023 0.02050 0.02073 0.02089 0.02094 0.02107 0.02109 0.02121 0.02125 0.02130 0.02135 0.02152 0.02211 0.03693 0.04651 0.06368 0.10114 0.13905 0.15550 0.15888 0.15996 0.15998 0.16000 0.16000 0.16001 0.16003 0.16009 0.16024 0.16055 0.16214 0.21780 0.21997 0.22007 0.22358 0.23065 0.23306 0.23407 0.23751 0.24821 0.24955 0.25078 0.29245 0.30650 0.31805 0.32319 0.32509 0.34488 0.34684 0.34791 0.34881 0.35155 0.35205 0.35286 0.35359 0.35708 0.39001 0.40155 0.40946 0.41372 0.41675 0.42818 0.43622 0.43849 0.44329 0.44752 0.45214 0.45363 0.45844 0.45866 0.46245 0.46344 0.46510 0.49823 0.51902 0.89375 RFO step: Lambda=-9.94317999D-09. 1 2 3 0.00370374 0.00000643 0.00000000 0.00000314 0.00000012 0.00000012 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 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 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 2.39478 2.62408 2.69021 1.93960 2.63520 1.91937 1.91917 2.87220 2.93056 2.09219 2.08643 2.67242 2.68590 2.69214 2.07493 2.67428 2.07116 2.69671 2.68736 2.68589 2.66056 2.07125 2.07287 2.66286 2.07458 2.66823 2.06253 2.67388 2.07067 2.67155 2.07115 2.06971 2.25004 2.00800 2.02511 2.11062 2.10927 2.06329 2.03409 1.92960 1.94594 1.84925 1.83844 1.85506 2.09420 2.10460 2.08399 2.11554 2.08324 2.08440 2.17414 2.10283 2.00581 2.08826 2.09444 2.10023 2.10537 2.10540 2.07241 2.04591 2.14825 2.08903 2.11218 2.08921 2.08177 2.09399 2.09044 2.09874 2.09971 2.08993 2.09355 2.08114 2.08183 2.12021 2.09939 2.08586 2.09793 2.11660 2.07511 2.09148 2.08051 2.10006 2.10262 -0.00772 3.10348 3.12363 -0.04835 3.14131 -0.00157 0.01005 -3.13283 -0.00380 3.13961 3.13432 -0.00546 1.53008 -1.58081 -2.64070 0.53159 -0.58107 2.59122 -2.85386 0.31677 1.27487 -1.83768 -0.68663 2.48400 -3.11219 0.03099 -0.00093 -3.14093 3.11250 -0.05331 0.00143 3.11881 -3.13818 0.00163 0.00182 -3.14155 -0.00271 3.13193 -3.12001 0.01464 3.13696 0.00213 -0.00285 -3.13769 3.13957 -0.00215 -0.00078 3.14069 -3.13949 0.00275 0.00079 -3.14016 0.00344 3.13824 -3.13123 0.00357 0.00028 -3.14106 -3.14119 0.00066 -0.00030 3.14117 3.14063 -0.00108 0.00021 -3.14132 3.14155 0.00001 -0.00020 3.14133 3.14151 -0.00014 0.00001 -0.00001 0.00000 0.00000 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0.00021 0.00038 0.00048 0.00034 0.00045 0.00050 0.00060 0.00394 0.00431 0.00404 0.00441 0.00388 0.00425 0.00011 0.00004 0.00001 -0.00007 -0.00012 -0.00032 -0.00001 -0.00021 -0.00003 0.00000 0.00005 0.00008 0.00000 -0.00005 0.00020 0.00015 0.00002 0.00001 -0.00001 -0.00002 0.00013 0.00011 -0.00005 -0.00006 -0.00014 -0.00016 0.00005 0.00002 0.00001 0.00002 0.00006 0.00007 -0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00005 0.00002 0.00009 0.00001 0.00005 -0.00004 -0.00009 0.00000 -0.00006 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 -0.00003 -0.00004 0.00006 0.00000 0.00005 -0.00001 -0.00006 0.00000 -0.00005 0.00001 2.39481 2.62406 2.69020 1.93964 2.63518 1.91936 1.91916 2.87221 2.93059 2.09223 2.08638 2.67237 2.68592 2.69213 2.07493 2.67429 2.07117 2.69671 2.68736 2.68588 2.66055 2.07125 2.07286 2.66285 2.07458 2.66823 2.06253 2.67389 2.07067 2.67154 2.07115 2.06971 2.25004 2.00798 2.02513 2.11061 2.10928 2.06329 2.03389 1.92961 1.94601 1.84933 1.83839 1.85519 2.09416 2.10463 2.08400 2.11554 2.08324 2.08441 2.17416 2.10289 2.00573 2.08824 2.09445 2.10023 2.10538 2.10538 2.07242 2.04593 2.14823 2.08902 2.11218 2.08921 2.08177 2.09399 2.09044 2.09874 2.09970 2.08992 2.09356 2.08115 2.08183 2.12021 2.09939 2.08587 2.09793 2.11660 2.07510 2.09148 2.08051 2.10005 2.10263 -0.00771 3.10321 3.12357 -0.04869 -3.14155 -0.00114 0.01044 -3.13234 -0.00413 3.13927 3.13452 -0.00526 1.53072 -1.58010 -2.64011 0.53226 -0.58027 2.59210 -2.85003 0.32087 1.27877 -1.83351 -0.68290 2.48800 -3.11205 0.03106 -0.00087 -3.14095 3.11235 -0.05366 0.00136 3.11853 -3.13819 0.00162 0.00188 -3.14149 -0.00269 3.13190 -3.11977 0.01481 3.13693 0.00211 -0.00289 -3.13770 3.13963 -0.00212 -0.00082 3.14061 -3.13956 0.00272 0.00082 -3.14008 0.00347 3.13825 -3.13115 0.00363 0.00027 -3.14106 -3.14117 0.00069 -0.00028 3.14118 3.14060 -0.00112 0.00027 -3.14132 -3.14158 0.00001 -0.00027 3.14133 3.14146 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.013192 0.003704 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.199024e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 7 7 10 22 9 30 31 5 7 18 19 6 8 9 20 11 21 12 13 14 12 23 24 15 25 16 26 17 27 17 28 29 1.2673 1.3886 1.4236 1.0264 1.3945 1.0157 1.0156 1.5199 1.5508 1.1071 1.1041 1.4142 1.4213 1.4246 1.098 1.4152 1.096 1.427 1.4221 1.4213 1.4079 1.0961 1.0969 1.4091 1.0978 1.412 1.0914 1.415 1.0958 1.4137 1.096 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 9 9 30 5 5 5 7 7 18 4 4 6 5 5 9 1 1 2 5 5 11 3 3 6 2 2 13 8 8 12 9 9 11 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 4 4 4 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 15 15 15 16 16 16 17 17 17 10 22 22 30 31 31 7 18 19 18 19 19 6 8 8 9 20 20 2 4 4 11 21 21 6 12 12 13 14 14 12 23 23 11 24 24 15 25 25 16 26 26 17 27 27 17 28 28 16 29 29 128.9179 115.0497 116.03 120.9295 120.8525 118.2177 116.5449 110.5582 111.4944 105.954 105.3346 106.287 119.9888 120.5845 119.4036 121.2114 119.361 119.4275 124.5691 120.4835 114.9244 119.6485 120.0025 120.3344 120.629 120.6304 118.7405 117.222 123.0856 119.6923 121.0189 119.7031 119.2768 119.9768 119.7733 120.2488 120.3043 119.7441 119.9516 119.2407 119.2801 121.4792 120.286 119.5112 120.2028 121.2721 118.895 119.8329 119.2045 120.3243 120.4712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 22 22 7 7 22 22 30 30 31 31 7 7 18 18 19 19 5 5 18 18 19 19 4 4 8 8 4 4 6 6 5 5 20 20 5 5 21 21 3 3 6 6 2 2 14 14 2 2 13 13 8 8 23 23 10 10 25 25 10 10 26 26 13 13 27 27 14 14 28 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 10 10 10 10 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 1 4 1 4 13 14 13 14 6 12 6 12 6 8 6 8 6 8 1 2 1 2 1 2 9 20 9 20 11 21 11 21 3 12 3 12 12 23 12 23 11 24 11 24 15 25 15 25 16 26 16 26 9 24 9 24 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 -0.4422 177.8164 178.971 -2.7704 -180.016 -0.0897 0.5756 -179.498 -0.2176 179.8863 179.5833 -0.3128 87.6672 -90.5739 -151.3012 30.4577 -33.2928 148.4661 -163.5144 18.1495 73.0447 -105.2914 -39.3413 142.3226 -178.3151 1.7758 -0.0532 -179.9623 178.333 -3.0543 0.0817 178.6944 -179.8046 0.0934 0.1044 -179.9975 -0.1552 179.4466 -178.7632 0.8386 179.7345 0.1218 -0.1635 -179.7763 179.8841 -0.123 -0.0448 179.948 -179.8795 0.1576 0.0451 -179.9178 0.197 179.8079 -179.4064 0.2045 0.0159 -179.9693 -179.9769 0.0379 -0.0172 179.9759 179.9449 -0.0621 0.0122 -179.9844 -180.0026 0.0007 -0.0116 179.9851 179.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,11,8,12,13,14,6,4,5,9,10,7,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s2s4;s5;s3s6;s2;s8;s9s11;s10;s10;s13;s14;s15s16;s4;s4;s6;s8;s2;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308900 0.000000 7.108900 5.655902 0.000000 2.399336 2.465873 4.949870 0.000000 3.573976 2.910072 3.712238 1.502465 0.000000 4.709797 3.576052 2.441050 2.510458 1.398874 0.000000 1.214736 1.408333 5.934896 1.520939 2.541087 3.566304 0.000000 3.977454 3.510688 4.211026 2.510481 1.401571 2.432635 3.163119 0.000000 5.902381 4.601475 1.409323 3.803775 2.425322 1.411525 4.763889 2.803596 0.000000 2.920060 1.432286 6.797065 3.844138 4.288348 4.910597 2.531991 4.685219 5.804713 0.000000 5.326133 4.536505 3.707305 3.794794 2.420435 2.804836 4.458499 1.398999 2.420826 5.600503 0.000000 6.160397 5.007619 2.442730 4.310731 2.808309 2.449647 5.128622 2.429352 1.413717 6.106758 1.392316 0.000000 4.311213 2.426720 6.800682 4.868483 5.001631 5.329657 3.764569 5.364756 5.990152 1.411679 6.005833 6.298230 0.000000 2.808583 2.488192 8.093204 4.521366 5.235452 6.054724 3.018647 5.525610 7.027298 1.405469 6.563105 7.248920 2.443872 0.000000 5.273950 3.709054 8.097816 6.174733 6.366967 6.719411 4.947319 6.638621 7.328233 2.422454 7.238846 7.566232 1.394917 2.805054 0.000000 4.149638 3.748005 9.198895 5.907266 6.549829 7.301593 4.411492 6.767308 8.188840 2.416810 7.702165 8.365702 2.800953 1.395473 2.418402 0.000000 5.216814 4.229834 9.209752 6.619098 7.040003 7.594568 5.215054 7.256902 8.328109 2.798687 8.006538 8.513241 2.426602 2.429220 1.398690 1.398589 0.000000 2.524353 3.379351 5.631248 1.117788 2.150938 3.267061 2.144435 2.776630 4.454554 4.655426 4.103419 4.795726 5.799657 5.095114 7.048693 6.487093 7.349262 0.000000 2.966045 2.896719 4.935817 1.112027 2.176459 2.625412 2.152566 3.439582 4.030259 4.237126 4.591622 4.840678 5.181657 4.944051 6.485950 6.299367 6.969373 1.759034 0.000000 4.907422 3.755398 2.673825 2.721113 2.162114 1.085052 3.773130 3.417150 2.170018 5.068659 3.889764 3.432945 5.464264 6.211150 6.842247 7.445892 7.725252 3.534754 2.372856 0.000000 3.564972 3.627375 5.298093 2.718019 2.164725 3.417787 3.056950 1.087316 3.890904 4.655085 2.159553 3.411100 5.504680 5.244102 6.679741 6.468234 7.104723 2.692941 3.791867 4.316073 0.000000 3.197198 1.024998 4.737669 2.572580 2.549112 2.867499 2.096783 3.261853 3.776652 2.090840 4.069157 4.294867 2.541321 3.372164 3.932365 4.507475 4.737371 3.631128 2.897225 3.052672 3.673574 0.000000 5.911851 5.273593 4.589399 4.665196 3.407268 3.896069 5.182454 2.156212 3.411096 6.194493 1.091255 2.151365 6.576150 7.052125 7.707252 8.112381 8.412072 4.841899 5.551570 4.980999 2.480299 4.900658 0.000000 7.206320 5.982247 2.681526 5.396208 3.893819 3.435230 6.183003 3.411854 2.175782 6.994508 2.154185 1.085575 7.048974 8.160106 8.252052 9.209305 9.258622 5.856536 5.906624 4.333311 4.304797 5.230578 2.477792 0.000000 4.838877 2.644627 5.972060 4.865839 4.731333 4.801066 4.051480 5.145564 5.299708 2.178570 5.598006 5.674115 1.086222 3.432053 2.152068 3.887141 3.407678 5.889999 5.118458 4.924335 5.488417 2.313097 6.226788 6.351754 0.000000 2.095981 2.743744 8.354669 4.224003 5.156484 6.136877 2.721402 5.435133 7.212060 2.176335 6.612735 7.417424 3.438856 1.095209 3.900254 2.164790 3.421027 4.582585 4.677257 6.299767 5.010225 3.751158 7.088314 8.384842 4.342576 0.000000 6.309286 4.577362 8.359849 7.018656 7.064390 7.261038 5.890756 7.320833 7.723855 3.410296 7.764712 7.959097 2.152072 3.894615 1.089564 3.406061 2.158989 7.947567 7.292602 7.368384 7.451696 4.616652 8.211089 8.541545 2.471762 4.989812 0.000000 4.576132 4.633867 10.188624 6.596152 7.356298 8.201401 5.076726 7.527955 9.134756 3.403651 8.521876 9.275470 3.891229 2.150934 3.406899 1.090277 2.159734 7.044745 6.995449 8.346042 7.111842 5.473669 8.879147 10.135553 4.977410 2.481115 4.307050 0.000000 6.219865 5.316587 10.200817 7.701185 8.117423 8.656888 6.283913 8.295492 9.351036 3.885533 9.002756 9.506514 3.410163 3.412274 2.159887 2.159952 1.086848 8.413493 8.042574 8.781136 8.117063 5.804098 9.358054 10.210390 4.302390 4.315445 2.487318 2.488195 0.000000 7.173168 5.628926 1.007651 5.039334 4.014380 2.627958 5.981455 4.773760 2.077880 6.736794 4.488353 3.322809 6.687063 8.052987 7.968364 9.133162 9.104854 5.808282 4.821087 2.448954 5.847319 4.688080 5.439149 3.652069 5.831609 8.349597 8.200804 10.135682 10.084951 0.000000 7.890236 6.330839 1.008039 5.815524 4.492036 3.319626 6.714143 4.771332 2.076934 7.373654 4.007568 2.628432 7.236858 8.700151 8.467819 9.735286 9.641444 6.496488 5.882055 3.643843 5.843460 5.381107 4.724701 2.455740 6.341323 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13241 0.85926 0.96991 0.83465 1.23864 1.11171 1.07121 0.36019 0.25586 0.38436 1.15915 0.83109 0.82119 0.76352 0.98719 0.99927 1.12774 0.18972 0.17475 0.41520 1.15914 0.83124 0.82322 0.77528 1.13069 0.97914 1.02395 0.43643 0.24216 0.25412 1.17419 0.81408 0.71926 0.73418 0.86602 0.94316 0.90480 0.10240 0.23459 0.18787 1.17437 0.81397 0.75641 0.36520 0.82241 0.88445 0.89444 0.08337 -0.14393 -0.16903 1.17427 0.81406 0.74127 0.54538 0.85835 0.89868 0.90359 0.23396 0.22621 0.23619 1.17450 0.81406 0.79136 0.24869 0.90230 0.83418 0.76653 0.04632 0.09111 0.13355 1.17430 0.81408 0.74548 0.54301 0.84828 0.90833 0.89231 0.18167 0.23734 0.08304 1.17444 0.81405 0.76990 0.31581 0.82395 0.82213 0.91523 0.03804 0.02482 -0.13249 1.17440 0.81407 0.76774 0.29157 0.81999 0.94114 0.81432 -0.09660 -0.14421 0.13135 1.17440 0.81410 0.75764 0.50500 0.81892 0.88602 0.91201 0.13610 0.02900 0.15510 1.17429 0.81413 0.74468 0.54180 0.86201 0.89938 0.89017 0.22952 0.14942 0.12237 1.17431 0.81410 0.74784 0.53493 0.92303 0.90135 0.82055 0.17898 0.14116 0.22823 1.17432 0.81408 0.75150 0.54047 0.89665 0.93708 0.80737 0.02690 0.18280 0.21539 1.17439 0.81414 0.75701 0.49922 0.90343 0.92350 0.79389 -0.01543 0.13368 0.21439 1.17439 0.81409 0.75599 0.52371 0.91828 0.91604 0.78440 0.08561 0.07030 0.18547 1.17437 0.81417 0.75383 0.51355 0.92280 0.90064 0.80433 0.14793 0.00794 0.22070 0.50062 0.25352 0.50652 0.25754 0.52065 0.23321 0.51836 0.23263 0.49255 0.18687 0.51858 0.25504 0.51924 0.24960 0.52039 0.25200 0.50350 0.18694 0.51940 0.25418 0.51868 0.25201 0.51996 0.24947 0.50516 0.20480 0.50451 0.20359 -2.2147 -4.8853 -0.4871 5.3859 -96.5565 -91.9692 -97.2352 6.2091 -0.5607 -3.3045 -1.3029 3.2844 -1.9816 6.2091 -0.5607 -3.3045 49.2161 -62.7467 -11.6418 -41.8594 -31.4715 -54.2783 -24.5012 -8.6606 -16.2850 3.6968 -5319.6157 -1034.3471 -639.2929 -70.0344 216.9181 -136.7880 -151.1278 192.7149 -126.7213 -895.6861 -996.3168 -287.7808 19.9967 23.1435 -94.3092 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,11,8,12,13,14,6,4,5,9,10,7,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s2s4;s5;s3s6;s2;s8;s9s11;s10;s10;s13;s14;s15s16;s4;s4;s6;s8;s2;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351831 0.000000 6.753061 5.597542 0.000000 2.450471 2.479545 4.989878 0.000000 3.760674 2.847084 3.745696 1.519901 0.000000 4.482633 3.578673 2.449165 2.541399 1.414185 0.000000 1.267265 1.388601 5.739970 1.550785 2.611848 3.436828 0.000000 4.682841 3.355109 4.244776 2.555103 1.421316 2.448207 3.475140 0.000000 5.819824 4.556779 1.394489 3.860625 2.473348 1.424618 4.704072 2.850294 0.000000 3.002658 1.423600 6.587991 3.865304 4.233107 4.828946 2.537428 4.607465 5.669136 0.000000 5.960184 4.366116 3.731638 3.849824 2.452108 2.815676 4.714866 1.415169 2.454870 5.467416 0.000000 6.445069 4.880894 2.451293 4.363474 2.843934 2.453788 5.223428 2.457315 1.427040 5.945140 1.407909 0.000000 4.400244 2.429226 6.710204 4.867490 4.850446 5.329662 3.765697 4.932860 5.851447 1.422089 5.479618 5.912108 0.000000 2.927975 2.501172 7.717136 4.601681 5.302065 5.889609 3.073796 5.824987 6.867531 1.421313 6.799239 7.270165 2.458633 0.000000 5.400512 3.730328 7.910379 6.204894 6.255368 6.682426 4.981294 6.319299 7.151318 2.455665 6.802556 7.200116 1.409127 2.837219 0.000000 4.291400 3.771101 8.772819 5.997468 6.606651 7.131510 4.480625 7.030340 7.996049 2.444255 7.894538 8.341327 2.815453 1.411965 2.439834 0.000000 5.365694 4.262415 8.872526 6.692034 7.024677 7.486262 5.279250 7.255303 8.134077 2.840296 7.911606 8.326508 2.449248 2.462653 1.414957 1.413726 0.000000 2.808495 3.062837 5.832602 1.107140 2.172021 3.412244 2.138820 2.704016 4.613857 4.372699 4.096660 4.875176 5.373182 5.033437 6.681637 6.411253 7.135220 0.000000 2.589632 3.276734 5.041681 1.104093 2.181484 2.715846 2.128277 3.421286 4.118412 4.579451 4.597904 4.882524 5.677306 5.123705 6.969887 6.528030 7.343339 1.769297 0.000000 4.285473 3.829188 2.685625 2.736180 2.174450 1.098006 3.469870 3.441403 2.184547 5.005313 3.913681 3.449255 5.663551 5.872199 6.951869 7.119443 7.602219 3.731535 2.509161 0.000000 4.665491 3.471858 5.340593 2.766773 2.186155 3.442673 3.553230 1.096011 3.946140 4.642119 2.184179 3.448441 5.006886 5.778578 6.342799 6.961165 7.216677 2.502471 3.743463 4.347813 0.000000 3.218199 1.026394 4.915123 2.522742 2.314885 3.033294 2.046610 2.568901 3.796382 2.088677 3.416824 3.946814 2.547669 3.389288 3.953820 4.532894 4.771401 3.119172 3.440003 3.540235 2.833413 0.000000 6.771938 5.083070 4.613974 4.730108 3.444841 3.911710 5.532532 2.177433 3.444547 6.067602 1.096059 2.166298 5.918905 7.422910 7.162834 8.437319 8.340062 4.803668 5.548597 5.009711 2.511854 4.119432 0.000000 7.512997 5.850460 2.693647 5.460377 3.940837 3.450179 6.285900 3.449915 2.189581 6.813217 2.177472 1.096914 6.612041 8.170671 7.817615 9.162497 9.023083 5.952043 5.960113 4.359032 4.352183 4.884395 2.496507 0.000000 4.901491 2.636575 6.071633 4.816480 4.469255 4.893058 4.021872 4.340880 5.191469 2.185556 4.661209 5.073945 1.097821 3.452519 2.176134 3.913274 3.443170 5.328701 5.698695 5.395353 4.499375 2.303102 5.023044 5.685455 0.000000 2.209703 2.742836 7.903778 4.321057 5.291955 5.913607 2.782615 5.978225 7.051468 2.174576 7.092500 7.571185 3.443502 1.091444 3.928590 2.189604 3.457075 4.697328 4.671142 5.769250 5.906691 3.752597 7.787147 8.543309 4.348177 0.000000 6.433998 4.598043 8.242474 7.030702 6.899861 7.260985 5.917013 6.816654 7.541971 3.445047 7.105840 7.459578 2.169675 3.932948 1.095751 3.436729 2.182363 7.505792 7.838316 7.609206 6.862306 4.635607 7.350865 7.944759 2.496995 5.024286 0.000000 4.721341 4.660592 9.676753 6.707059 7.464675 7.989970 5.159268 7.964918 8.929897 3.433165 8.896501 9.343846 3.911448 2.165736 3.434682 1.096005 2.177490 7.077974 7.133320 7.884650 7.861861 5.502857 9.461395 10.191558 5.009268 2.511665 4.345843 0.000000 6.380686 5.357550 9.832214 7.784490 8.110544 8.542998 6.359201 8.311041 9.143914 3.935539 8.918150 9.315006 3.442376 3.453577 2.183245 2.183704 1.095245 8.214347 8.422309 8.644890 8.256686 5.846319 9.301402 9.962462 4.348399 4.362766 2.519171 2.514371 0.000000 6.643275 5.755358 1.015689 5.092407 4.073207 2.666038 5.766779 4.844145 2.105280 6.714721 4.555598 3.375686 6.962454 7.712247 8.125915 8.770483 8.968314 6.020106 4.949913 2.468156 5.925748 5.224108 5.508467 3.706551 6.455504 7.813121 8.530227 9.603969 9.918997 0.000000 7.705932 6.401503 1.015581 5.904238 4.572281 3.372821 6.652778 4.846333 2.104415 7.326807 4.064438 2.666271 7.293342 8.511449 8.439418 9.502706 9.485015 6.695930 6.014849 3.698411 5.927146 5.643253 4.774572 2.475568 6.558470 8.773391 8.656792 10.440110 10.406426 1.743123 0.000000 0.8115772 0.2389931 0.2121895 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7616 LenP2D= 25029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.66D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.344564551031 -725.347493451382 -0.002928900351 -725.557024787558 -0.209531336176 -725.598060933182 -0.041036145625 -725.675556402144 -0.077495468961 -725.677407212485 -0.001850810342 -725.677775012274 -0.000367799789 -725.677888004763 -0.000112992488 -725.677890452750 -0.000002447988 -725.677964688234 -0.000074235484 -725.677964735756 -0.000000047522 -725.677964979784 -0.000000244029 -725.677965090021 -0.000000110237 -725.677965096031 -0.000000006010 -725.677965096638 -0.000000000607 -725.677965096660 -0.000000000022 -725.677965096656 0.000000000004 -725.677965097 17 7.227033116525e+02 -3.860821183834e+03 1.326778724935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.71313356e-01 -1.92202811e+00 -1.91654201e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035408126 0.063702510 0.007272636 0.003756570 0.003316584 -0.001153708 0.007546304 0.004484422 -0.004983926 -0.010248776 0.010785467 0.014036154 0.005442946 0.000018900 0.009140251 -0.003649042 -0.000499125 -0.005923092 -0.024903187 -0.059474972 -0.007662992 0.000340077 0.006261652 -0.005037010 -0.011199510 -0.015049911 0.004504598 -0.019760427 -0.002202709 0.007073208 0.000099268 0.006559705 -0.010214849 -0.001477531 -0.003745850 0.002340912 -0.001223506 0.001263212 0.000992765 -0.000027824 0.015844744 0.005867784 0.001733145 -0.010278953 -0.004368326 0.007026528 0.004113278 -0.001131373 0.010594482 -0.000605841 -0.003917055 0.007119784 -0.005246264 -0.003411270 0.000838295 -0.002264675 -0.003555055 0.001347557 -0.002923111 0.007572502 0.002379692 0.005065696 -0.000585596 -0.001992282 0.003118627 0.000830021 -0.000971606 0.000959240 -0.003024338 -0.004880264 -0.004193004 -0.003557906 -0.005961858 -0.004595000 0.000408658 -0.000569949 -0.004413519 -0.001410718 0.000872128 -0.003926021 -0.001747585 0.002354535 0.002831521 0.000210383 0.005342204 -0.001262328 -0.002290089 0.002935297 -0.003456806 0.011804990 -0.008271172 -0.004187470 -0.008079974 0.063702510 0.011685229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.690506942151 -725.690815831072 -0.000308888921 -725.690814165329 0.000001665743 -725.690817304390 -0.000003139061 -725.690770047228 0.000047257162 -725.690770048602 -0.000000001374 -725.690770228022 -0.000000179420 -725.690770317117 -0.000000089095 -725.690770334059 -0.000000016943 -725.690770334385 -0.000000000326 -725.690770334441 -0.000000000056 -725.690770334440 0.000000000001 -725.690770334 12 7.219798998747e+02 -3.848087220920e+03 1.320845974653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732759 -14.036422 -14.016507 -10.002875 -9.960423 -9.950330 -9.922823 -9.912343 -9.911234 -9.907266 -9.905935 -9.905744 -9.905279 -9.901330 -9.901269 -9.899148 -9.894207 -0.946324 -0.858898 -0.849336 -0.775389 -0.764622 -0.712586 -0.675620 -0.672046 -0.667571 -0.638042 -0.573311 -0.558574 -0.553897 -0.546405 -0.507521 -0.484458 -0.481416 -0.475344 -0.440281 -0.437949 -0.419185 -0.411199 -0.390102 -0.388775 -0.382240 -0.381109 -0.369678 -0.367767 -0.348735 -0.343864 -0.343001 -0.323669 -0.314708 -0.308018 -0.305338 -0.299023 -0.279098 -0.262349 -0.232719 -0.222303 -0.197377 -0.191966 -0.181390 -0.047879 -0.044701 -0.033632 -0.026130 0.004477 0.050075 0.074400 0.084603 0.093362 0.096888 0.099853 0.108879 0.114731 0.132504 0.135430 0.141851 0.147456 0.151918 0.153694 0.164806 0.167770 0.173439 0.186493 0.194316 0.202557 0.212172 0.225880 0.229344 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41.559886 29.117412 22.044070 22.047035 15.958245 15.957738 15.957182 15.955440 15.956073 15.954831 15.955165 15.954829 15.954169 15.956195 15.954992 15.955894 15.956248 15.954613 2.448788 2.110537 1.848794 1.527673 1.564729 1.541385 1.671722 1.610324 1.691519 1.603780 1.624352 1.462968 1.442882 1.503840 1.594528 1.299198 1.318276 1.297054 1.351046 1.234240 1.385036 1.438975 1.389110 1.340787 1.314195 1.380425 1.213131 1.269033 1.567718 1.250146 1.524313 1.404253 1.460578 1.418939 1.338829 1.368784 1.254930 1.625109 1.272663 1.135337 2.193816 1.598956 1.507120 1.665170 1.467026 1.376818 1.565216 1.916406 1.260858 1.350299 1.313073 1.527331 1.234296 1.315290 1.682713 1.285149 1.188936 1.181566 1.224609 1.412240 1.377956 1.363613 1.392024 1.385296 1.317830 1.354376 1.581020 1.540697 2.011485 1.144287 1.039098 1.101347 1.422854 1.236641 1.112789 1.292743 1.240512 1.223683 1.363263 1.517812 1.457191 1.235357 1.636527 1.754678 1.434551 1.494760 1.951964 1.864645 1.478659 1.732593 2.128608 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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 -0.218199 -0.468816 -0.655369 -0.680556 0.518342 -0.631966 0.197401 -0.427837 0.434124 0.486232 -0.188282 -0.427769 -0.464476 -0.346568 -0.198226 -0.228274 -0.260261 0.245864 0.235939 0.246141 0.249009 0.320583 0.226378 0.231162 0.227603 0.309556 0.226422 0.229312 0.230577 0.290046 0.291908 0.00000 -9.95033 -9.92282 -9.91234 -9.91123 -9.90727 -9.90594 -9.90574 -9.90528 -9.90133 -9.90127 -9.89915 -9.89421 -0.94632 -0.85890 -0.84934 -0.77539 -0.76462 -0.71259 -0.67562 -0.67205 -0.66757 -0.63804 -0.57331 -0.55857 -0.55390 -0.54640 -0.50752 -0.48446 -0.48142 -0.47534 -0.44028 -0.43795 -0.41918 -0.41120 -0.39010 -0.38877 -0.38224 -0.38111 -0.36968 -0.36777 -0.34873 -0.34386 -0.34300 -0.32367 -0.31471 -0.30802 -0.30534 -0.29902 -0.27910 -0.26235 -0.23272 -0.22230 -0.19738 -0.19197 -0.18139 -0.04788 -0.04470 -0.03363 -0.02613 0.00448 0.05008 0.07440 0.08460 0.09336 0.09689 0.09985 0.10888 0.11473 0.13250 0.13543 0.14185 0.14746 0.15192 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73276 -14.03642 -14.01651 -10.00287 -9.96042 -9.95033 -9.92282 -9.91234 -9.91123 -9.90727 -9.90594 -9.90574 -9.90528 -9.90133 -9.90127 -9.89915 -9.89421 -0.94632 -0.85890 -0.84934 -0.77539 -0.76462 -0.71259 -0.67562 -0.67205 -0.66757 -0.63804 -0.57331 -0.55857 -0.55390 -0.54640 -0.50752 -0.48446 -0.48142 -0.47534 -0.44028 -0.43795 -0.41918 -0.41120 -0.39010 -0.38877 -0.38224 -0.38111 -0.36968 -0.36777 -0.34873 -0.34386 -0.34300 -0.32367 -0.31471 -0.30802 -0.30534 -0.29902 -0.27910 -0.26235 -0.23272 -0.22230 -0.19738 -0.19197 -0.18139 -0.04788 -0.04470 -0.03363 -0.02613 0.00448 0.05008 0.07440 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-199.9982 -863.7770 -949.4915 -313.6279 -21.8357 -8.1391 -98.6844 0 -725.6907703 5.037E-9 6.171E-6 2.8747009,0.0250291,-2.89973,5.4392939,-3.6827276,-4.4361474 C01 [X(C14H14N2O1)] -1.362697 -1.5239303 -0.717076 @ -0.000000164 0.000011999 0.000008977 0.000004201 -0.000001456 0.000009570 -0.000005432 -0.000000541 0.000001101 -0.000023907 -0.000001883 -0.000000071 0.000000287 0.000005136 0.000000441 -0.000002915 0.000000613 -0.000002178 0.000006563 -0.000020585 -0.000026422 0.000000097 -0.000002655 -0.000007026 -0.000002508 -0.000001291 0.000001336 0.000003384 0.000009377 -0.000000367 0.000003702 -0.000000999 -0.000001707 0.000002340 -0.000003442 -0.000000188 0.000006904 -0.000004497 -0.000000206 -0.000008949 0.000001300 -0.000004457 -0.000005673 -0.000002646 0.000008855 0.000001033 -0.000008988 -0.000000434 0.000003085 0.000009107 0.000010408 0.000005491 0.000003599 -0.000001627 0.000001381 0.000002608 -0.000004221 -0.000003375 0.000002280 -0.000002046 0.000003945 -0.000006974 -0.000002988 -0.000002009 0.000010545 -0.000004232 0.000002650 -0.000003373 -0.000002600 0.000002642 -0.000000955 -0.000001419 0.000002528 -0.000002228 0.000003890 0.000000720 -0.000000589 0.000006027 0.000002953 -0.000001683 0.000005820 -0.000002060 0.000002634 0.000004805 -0.000000400 -0.000000652 0.000006261 -0.000000689 0.000002470 -0.000007845 0.000004173 0.000003769 0.000002546 212.16259999999988 AuxInfo=1/0/N:17,15,16,11,8,12,13,14,6,4,5,9,10,7,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s2s4;s5;s3s6;s2;s8;s9s11;s10;s10;s13;s14;s15s16;s4;s4;s6;s8;s2;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000285593 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,15,16,11,8,12,13,14,6,4,5,9,10,7,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s2s4;s5;s3s6;s2;s8;s9s11;s10;s10;s13;s14;s15s16;s4;s4;s6;s8;s2;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14674.inp" -scrdir="/scratch/" chk=000285593-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 000285593 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000112 0.000031 0.080511 0.026327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.170463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.5705665328 198 464 198 60 60 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 31 31 31 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,11,8,12,13,14,6,4,5,9,10,7,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s2s4;s5;s3s6;s2;s8;s9s11;s10;s10;s13;s14;s15s16;s4;s4;s6;s8;s2;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351831 0.000000 6.753061 5.597542 0.000000 2.450470 2.479545 4.989878 0.000000 3.760674 2.847084 3.745696 1.519901 0.000000 4.482634 3.578674 2.449164 2.541400 1.414186 0.000000 1.267265 1.388601 5.739969 1.550784 2.611847 3.436828 0.000000 4.682842 3.355110 4.244775 2.555104 1.421316 2.448207 3.475140 0.000000 5.819824 4.556779 1.394489 3.860625 2.473349 1.424617 4.704071 2.850294 0.000000 3.002658 1.423600 6.587991 3.865304 4.233107 4.828946 2.537428 4.607465 5.669136 0.000000 5.960185 4.366116 3.731639 3.849825 2.452109 2.815677 4.714866 1.415169 2.454871 5.467416 0.000000 6.445069 4.880894 2.451293 4.363475 2.843934 2.453788 5.223428 2.457314 1.427040 5.945140 1.407910 0.000000 4.400244 2.429226 6.710204 4.867490 4.850445 5.329662 3.765697 4.932860 5.851447 1.422089 5.479618 5.912108 0.000000 2.927975 2.501171 7.717135 4.601680 5.302065 5.889609 3.073796 5.824986 6.867530 1.421313 6.799239 7.270165 2.458633 0.000000 5.400512 3.730328 7.910379 6.204894 6.255368 6.682426 4.981294 6.319299 7.151318 2.455664 6.802556 7.200116 1.409127 2.837219 0.000000 4.291400 3.771101 8.772819 5.997468 6.606651 7.131511 4.480625 7.030341 7.996049 2.444255 7.894539 8.341328 2.815453 1.411965 2.439834 0.000000 5.365694 4.262415 8.872526 6.692034 7.024677 7.486262 5.279250 7.255304 8.134077 2.840296 7.911607 8.326508 2.449248 2.462654 1.414957 1.413726 0.000000 2.808495 3.062837 5.832602 1.107140 2.172020 3.412244 2.138820 2.704016 4.613856 4.372699 4.096660 4.875176 5.373181 5.033437 6.681636 6.411252 7.135220 0.000000 2.589632 3.276734 5.041681 1.104093 2.181484 2.715847 2.128277 3.421287 4.118412 4.579451 4.597905 4.882524 5.677305 5.123704 6.969886 6.528030 7.343338 1.769297 0.000000 4.285473 3.829188 2.685625 2.736180 2.174451 1.098007 3.469869 3.441404 2.184547 5.005312 3.913682 3.449255 5.663551 5.872199 6.951869 7.119443 7.602219 3.731535 2.509161 0.000000 4.665491 3.471858 5.340593 2.766773 2.186155 3.442674 3.553230 1.096012 3.946140 4.642119 2.184179 3.448441 5.006885 5.778578 6.342799 6.961165 7.216677 2.502471 3.743464 4.347814 0.000000 3.218199 1.026395 4.915122 2.522743 2.314885 3.033294 2.046610 2.568901 3.796381 2.088678 3.416824 3.946814 2.547669 3.389288 3.953820 4.532895 4.771401 3.119172 3.440003 3.540235 2.833413 0.000000 6.771938 5.083070 4.613974 4.730108 3.444841 3.911710 5.532532 2.177433 3.444547 6.067602 1.096058 2.166298 5.918905 7.422909 7.162833 8.437319 8.340062 4.803668 5.548598 5.009712 2.511855 4.119432 0.000000 7.512997 5.850460 2.693647 5.460377 3.940837 3.450179 6.285900 3.449914 2.189581 6.813217 2.177472 1.096914 6.612041 8.170671 7.817615 9.162497 9.023083 5.952042 5.960113 4.359032 4.352183 4.884394 2.496507 0.000000 4.901491 2.636575 6.071632 4.816480 4.469255 4.893058 4.021872 4.340881 5.191469 2.185556 4.661210 5.073946 1.097821 3.452519 2.176133 3.913274 3.443170 5.328700 5.698695 5.395353 4.499375 2.303102 5.023044 5.685456 0.000000 2.209704 2.742836 7.903778 4.321057 5.291956 5.913608 2.782615 5.978226 7.051468 2.174577 7.092501 7.571186 3.443502 1.091444 3.928590 2.189603 3.457074 4.697328 4.671142 5.769250 5.906692 3.752597 7.787148 8.543310 4.348177 0.000000 6.433998 4.598043 8.242474 7.030702 6.899861 7.260985 5.917014 6.816654 7.541971 3.445047 7.105840 7.459578 2.169675 3.932948 1.095751 3.436729 2.182363 7.505792 7.838316 7.609206 6.862307 4.635607 7.350865 7.944760 2.496995 5.024287 0.000000 4.721341 4.660592 9.676753 6.707059 7.464676 7.989971 5.159268 7.964919 8.929897 3.433166 8.896501 9.343847 3.911449 2.165737 3.434682 1.096004 2.177490 7.077974 7.133320 7.884650 7.861862 5.502858 9.461395 10.191559 5.009268 2.511665 4.345843 0.000000 6.380686 5.357549 9.832213 7.784489 8.110544 8.542998 6.359201 8.311041 9.143913 3.935538 8.918151 9.315006 3.442376 3.453578 2.183246 2.183704 1.095245 8.214346 8.422309 8.644889 8.256686 5.846319 9.301402 9.962462 4.348399 4.362765 2.519171 2.514371 0.000000 6.643275 5.755358 1.015689 5.092408 4.073207 2.666037 5.766778 4.844144 2.105279 6.714721 4.555598 3.375685 6.962453 7.712246 8.125915 8.770483 8.968314 6.020105 4.949913 2.468156 5.925748 5.224107 5.508467 3.706551 6.455504 7.813121 8.530227 9.603970 9.918997 0.000000 7.705933 6.401504 1.015581 5.904239 4.572282 3.372821 6.652777 4.846332 2.104415 7.326806 4.064438 2.666271 7.293341 8.511449 8.439417 9.502706 9.485015 6.695930 6.014849 3.698412 5.927146 5.643252 4.774572 2.475567 6.558470 8.773391 8.656791 10.440111 10.406426 1.743123 0.000000 C14H14N2O 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,11,8,12,13,14,6,4,5,9,10,7,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s1s2s4;s5;s3s6;s2;s8;s9s11;s10;s10;s13;s14;s15s16;s4;s4;s6;s8;s2;s11;s12;s13;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8115771 0.2389931 0.2121896 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= 8515 NPrTT= 43764 LenC2= 7616 LenP2D= 25029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.66D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.370572313094 -725.329161345748 0.041410967346 -725.558756342762 -0.229594997014 -725.596499950576 -0.037743607814 -725.685670394112 -0.089170443536 -725.689881103446 -0.004210709335 -725.690559905647 -0.000678802201 -725.690717349353 -0.000157443706 -725.690720857280 -0.000003507927 -725.690762849401 -0.000041992121 -725.690762581794 0.000000267608 -725.690763111886 -0.000000530092 -725.690763148347 -0.000000036461 -725.690763159825 -0.000000011478 -725.690763161735 -0.000000001910 -725.690763161752 -0.000000000017 -725.690763161768 -0.000000000015 -725.690763162 17 7.219799351763e+02 -3.848087400001e+03 1.320846135130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023981. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 3.92D+02 1.04D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 8.76D+01 2.19D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 3.60D-01 6.42D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 1.26D-04 9.51D-04. 68 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 2.88D-08 2.54D-05. 7 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 2.42D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 8.49D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.794 9.497 171.745 -0.714 8.515 128.996 335.492 39.544 365.411 -2.597 31.061 259.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1747.500S 2018-03-28T20:16:46.000+02:00 -18.73275 -14.03642 -14.01651 -10.00287 -9.96043 -9.95032 -9.92283 -9.91234 -9.91123 -9.90726 -9.90593 -9.90575 -9.90527 -9.90133 -9.90126 -9.89915 -9.89420 -0.94632 -0.85890 -0.84934 -0.77539 -0.76463 -0.71258 -0.67562 -0.67204 -0.66757 -0.63804 -0.57331 -0.55857 -0.55389 -0.54640 -0.50752 -0.48446 -0.48142 -0.47535 -0.44028 -0.43795 -0.41918 -0.41120 -0.39010 -0.38877 -0.38224 -0.38111 -0.36967 -0.36776 -0.34873 -0.34386 -0.34300 -0.32367 -0.31470 -0.30802 -0.30534 -0.29902 -0.27910 -0.26234 -0.23272 -0.22230 -0.19737 -0.19196 -0.18139 -0.04787 -0.04470 -0.03363 -0.02613 0.00448 0.05007 0.07440 0.08460 0.09336 0.09689 0.09985 0.10888 0.11473 0.13250 0.13543 0.14186 0.14745 0.15191 0.15369 0.16482 0.16777 0.17344 0.18651 0.19433 0.20255 0.21218 0.22588 0.22938 0.23393 0.24938 0.26078 0.26835 0.27039 0.28254 0.28681 0.28911 0.29712 0.30529 0.31279 0.32287 0.32355 0.32807 0.34390 0.34817 0.35107 0.36072 0.36189 0.36538 0.37485 0.38114 0.38576 0.38879 0.39338 0.39651 0.40390 0.41005 0.41166 0.41560 0.42814 0.43270 0.43823 0.44155 0.44855 0.47722 0.48329 0.48708 0.49577 0.50039 0.51313 0.52721 0.54441 0.55991 0.59728 0.61329 0.61483 0.62325 0.63133 0.63934 0.65314 0.66103 0.66697 0.67919 0.70382 0.71346 0.72792 0.73845 0.79590 0.80167 0.83079 0.86295 0.88211 0.89038 0.90529 0.91102 0.91849 0.93763 0.94628 0.94981 0.96438 0.97667 1.01589 1.02178 1.03255 1.04859 1.08090 1.10701 1.11962 1.13155 1.16037 1.19375 1.23428 1.23911 1.27166 1.30239 1.35630 1.37867 1.40925 1.42930 1.47560 1.49417 1.70228 22.28657 22.32590 22.45409 22.54270 22.55155 22.55970 22.56238 22.63706 22.64186 22.66873 22.67905 22.68886 22.77438 22.77564 31.48526 31.51841 41.55989 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.262956 -0.450079 -0.703534 -0.663434 0.471517 -0.579315 0.179608 -0.460937 0.505247 0.468634 -0.195331 -0.430344 -0.447093 -0.350562 -0.198281 -0.214847 -0.256403 0.248318 0.248064 0.231762 0.247557 0.340042 0.223843 0.219991 0.225362 0.307893 0.224263 0.225116 0.226929 0.310940 0.308031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.262956 -0.110038 -0.084562 -0.167052 0.471517 -0.347553 0.179608 -0.213380 0.505247 0.468634 0.028512 -0.210353 -0.221731 -0.042669 0.025982 0.010270 -0.029475 0.00000 -1.51083022e+00 -1.52243955e+00 3.04521263e-01 2.08793644e+02 9.49703541e+00 1.71744933e+02 -7.13768430e-01 8.51497041e+00 1.28996430e+02 -6.1704 -2.0783 0.0008 0.0008 0.0010 10.6880 20.0254 21.6873 47.7769 1 2 3 4 5 6 7 8 9 10 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