Gaussian 09 GINC-KIMIK2120 CBGUSER 000122940 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:6,7,10,4,5,12,11,3,9,8,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.2,12.2/rA:28N2N2CCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s8;s9;s1;s2s11;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21812.inp" -scrdir="/scratch/" chk=000122940.chk nprocshared=8 mem=21GB #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 000122940 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 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 12 8 11 9 12 4 6 7 13 5 14 15 8 16 17 18 19 20 21 22 23 9 10 24 25 26 12 27 28 1.34 1.3479 1.3479 1.3479 1.542 1.5316 1.5293 1.0962 1.5349 1.0968 1.0979 1.5081 1.0961 1.0967 1.0959 1.0932 1.0954 1.095 1.0952 1.0951 1.3685 1.4905 1.0943 1.0934 1.0959 1.3775 1.0829 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 4 4 4 6 6 7 3 3 3 5 5 14 4 4 4 8 8 16 3 3 3 18 18 19 3 3 3 21 21 22 1 1 5 2 2 8 9 9 9 24 24 25 1 1 12 2 2 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 6 7 13 7 13 13 5 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 9 9 8 10 10 24 25 26 25 26 26 12 27 27 11 28 28 115.3956 116.0625 109.657 112.3875 109.4607 109.5761 108.5612 107.0999 115.3698 108.3575 109.0357 109.4518 108.1146 106.1206 113.9851 108.9829 110.2646 110.6301 108.6901 103.8045 110.4797 112.2104 111.3875 106.5478 107.6445 108.3442 110.5813 111.2348 110.9712 107.9871 107.8191 108.1161 115.9269 123.2745 120.7985 121.3308 116.5975 122.0717 110.8434 111.4402 110.4804 109.7425 107.1501 107.0223 121.9611 116.1056 121.9333 121.9755 116.1112 121.9134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 12 12 9 9 6 6 6 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 1 1 5 5 2 2 2 8 8 8 1 1 27 27 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 11 11 9 9 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 5 9 12 27 8 10 11 28 5 14 15 5 14 15 5 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 8 16 17 8 16 17 8 16 17 1 9 1 9 1 9 2 10 2 10 24 25 26 24 25 26 2 28 2 28 -179.9553 -0.0232 0.0161 179.9883 -0.0081 -179.9902 0.0015 -179.99 -58.3343 178.5951 63.5102 179.5294 56.4589 -58.626 60.6594 -62.4111 -177.496 -174.3249 66.9315 -54.7367 -50.5261 -169.2697 69.062 66.1285 -52.6152 -174.2834 -58.8143 61.1721 -178.4174 179.0036 -61.01 59.4005 61.431 -178.5827 -58.1721 -62.183 173.7018 60.3743 60.3055 -63.8096 -177.1372 175.4788 51.3637 -61.9639 89.9398 -89.9941 -146.8356 33.2305 -33.4755 146.5906 0.0202 -179.9988 179.9491 -0.0698 115.0365 -122.4271 -3.5847 -64.9454 57.591 176.4334 -0.0059 179.985 -179.9765 0.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5206 LenP2D= 17983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.08D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00316 0.00340 0.00383 0.00472 0.00690 0.01637 0.01661 0.01784 0.02385 0.02386 0.02399 0.02429 0.03216 0.03569 0.04193 0.04690 0.04932 0.05039 0.05372 0.05487 0.05546 0.05585 0.05628 0.07057 0.07605 0.08804 0.09360 0.12491 0.12919 0.15715 0.15952 0.16000 0.16000 0.16000 0.16000 0.16007 0.16026 0.16045 0.16252 0.16571 0.17130 0.17382 0.22255 0.22319 0.24184 0.24978 0.25103 0.26059 0.26571 0.28218 0.29330 0.29883 0.30375 0.32738 0.33949 0.33970 0.34024 0.34070 0.34110 0.34146 0.34192 0.34211 0.34237 0.34250 0.34268 0.34378 0.34443 0.34623 0.35575 0.35643 0.35834 0.46240 0.50245 0.51644 0.53996 0.55731 0.59375 RFO step: Lambda=-7.62637488D-08. 1 2 3 0.00128778 0.00000123 0.00000000 0.00000072 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.59290 2.58084 2.59038 2.58158 2.93414 2.92331 2.92512 2.09602 2.94927 2.09659 2.09715 2.86199 2.09073 2.08543 2.09014 2.08599 2.09385 2.09150 2.09333 2.08952 2.71368 2.85885 2.09174 2.08791 2.08032 2.66663 2.06956 2.06952 2.05223 2.05089 1.95809 1.91241 1.88860 1.93488 1.87941 1.88830 2.01754 1.89745 1.89519 1.90786 1.88200 1.85726 1.98169 1.89249 1.90791 1.91762 1.88247 1.87911 1.93019 1.94269 1.93436 1.87746 1.87973 1.89727 1.94553 1.93310 1.93899 1.88119 1.88285 1.87957 2.03626 2.10727 2.13962 2.11119 2.03279 2.13909 1.94229 1.95410 1.90143 1.86807 1.89430 1.90234 2.12238 2.03809 2.12271 2.12228 2.03669 2.12421 -3.11935 0.01445 -0.00244 -3.14019 0.00441 -3.12130 0.00770 -3.13919 -1.04935 3.08131 1.06748 3.07685 0.92432 -1.08951 1.02155 -1.13098 3.13837 -3.07153 1.12568 -0.98812 -0.92717 -3.01314 1.15624 1.13535 -0.95062 -3.06442 -1.00584 1.08865 -3.10641 3.10677 -1.08193 1.00619 1.04966 -3.13905 -1.05092 -1.09289 3.05378 1.00978 1.05415 -1.08236 -3.12637 3.06639 0.92987 -1.11413 1.65701 -1.47663 -2.50362 0.64592 -0.45997 2.68958 -0.01599 3.10873 3.11733 -0.04113 2.01348 -2.17986 -0.07448 -1.11196 0.97789 3.08327 -0.00908 3.13808 3.12849 -0.00754 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00007 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 0.00010 0.00000 0.00005 -0.00004 0.00001 0.00003 -0.00001 -0.00014 0.00001 -0.00003 0.00005 0.00006 0.00006 0.00005 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 0.00005 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00006 0.00012 0.00001 -0.00012 0.00010 -0.00005 -0.00010 0.00003 -0.00003 0.00007 0.00002 0.00002 0.00013 0.00002 0.00009 0.00001 0.00001 -0.00028 0.00005 0.00019 -0.00008 -0.00014 0.00002 -0.00005 0.00004 0.00012 -0.00011 -0.00005 -0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00009 0.00004 0.00021 -0.00010 -0.00020 -0.00004 -0.00004 0.00008 -0.00002 -0.00006 0.00008 0.00044 0.00031 0.00027 0.00028 0.00037 0.00035 0.00021 0.00025 0.00002 -0.00003 -0.00005 0.00013 0.00008 0.00006 0.00011 0.00006 0.00004 -0.00019 -0.00018 -0.00018 -0.00017 -0.00015 -0.00016 -0.00023 -0.00022 -0.00023 -0.00055 -0.00050 -0.00047 -0.00048 -0.00042 -0.00039 -0.00050 -0.00045 -0.00041 0.00007 -0.00004 0.00023 0.00009 -0.00002 0.00025 0.00016 0.00005 0.00033 0.00034 0.00047 0.00046 0.00059 0.00014 0.00027 -0.00065 -0.00063 -0.00079 -0.00076 0.00060 0.00090 0.00073 0.00058 0.00088 0.00071 -0.00056 -0.00059 -0.00056 -0.00060 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00015 0.00002 0.00006 -0.00003 0.00005 -0.00002 -0.00004 0.00002 0.00003 0.00001 0.00003 0.00003 0.00016 0.00000 -0.00002 0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00005 -0.00009 0.00005 -0.00008 -0.00007 0.00013 -0.00001 -0.00003 0.00002 -0.00012 0.00007 -0.00008 0.00019 -0.00008 -0.00018 0.00018 0.00008 -0.00002 -0.00017 0.00013 -0.00001 -0.00013 0.00005 0.00012 -0.00002 0.00000 -0.00004 -0.00011 0.00005 0.00001 0.00006 0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00007 0.00003 0.00016 -0.00018 -0.00006 -0.00013 0.00021 0.00001 0.00003 -0.00010 0.00006 0.00007 -0.00007 0.00000 0.00033 0.00043 0.00020 0.00029 0.00036 0.00069 0.00028 0.00040 -0.00065 -0.00046 -0.00035 -0.00080 -0.00062 -0.00050 -0.00068 -0.00049 -0.00037 -0.00023 -0.00029 -0.00023 -0.00020 -0.00025 -0.00020 -0.00017 -0.00023 -0.00017 0.00042 0.00034 0.00034 0.00032 0.00023 0.00024 0.00028 0.00019 0.00020 0.00083 0.00085 0.00054 0.00061 0.00063 0.00033 0.00058 0.00060 0.00030 0.00015 0.00005 0.00024 0.00014 0.00028 0.00018 -0.00073 -0.00108 -0.00062 -0.00098 0.00192 0.00174 0.00159 0.00226 0.00208 0.00193 -0.00058 -0.00071 -0.00067 -0.00080 -0.00005 0.00011 0.00003 0.00006 -0.00003 0.00000 0.00002 0.00002 -0.00029 0.00003 0.00003 0.00002 0.00011 0.00004 0.00001 0.00004 0.00003 0.00004 0.00002 0.00003 0.00012 -0.00002 -0.00004 0.00003 0.00006 0.00002 -0.00001 0.00002 -0.00004 -0.00005 -0.00001 0.00004 -0.00006 0.00001 0.00008 -0.00008 -0.00008 -0.00009 0.00004 -0.00001 0.00020 -0.00005 -0.00006 0.00021 0.00017 -0.00002 -0.00016 -0.00015 0.00004 0.00007 -0.00004 -0.00002 0.00000 -0.00005 0.00000 0.00001 -0.00006 -0.00004 0.00003 0.00006 0.00000 0.00004 -0.00004 -0.00001 -0.00004 0.00004 0.00012 -0.00009 -0.00002 0.00008 0.00011 -0.00020 -0.00001 -0.00014 0.00015 0.00005 -0.00013 0.00008 0.00076 0.00074 0.00048 0.00057 0.00073 0.00104 0.00049 0.00064 -0.00064 -0.00049 -0.00040 -0.00068 -0.00054 -0.00044 -0.00057 -0.00043 -0.00034 -0.00042 -0.00047 -0.00042 -0.00036 -0.00041 -0.00036 -0.00040 -0.00045 -0.00040 -0.00013 -0.00017 -0.00012 -0.00016 -0.00020 -0.00015 -0.00022 -0.00026 -0.00021 0.00089 0.00080 0.00077 0.00070 0.00062 0.00058 0.00074 0.00066 0.00062 0.00049 0.00052 0.00070 0.00073 0.00042 0.00045 -0.00138 -0.00171 -0.00141 -0.00174 0.00252 0.00264 0.00232 0.00284 0.00296 0.00264 -0.00114 -0.00130 -0.00123 -0.00140 2.59284 2.58094 2.59041 2.58164 2.93411 2.92331 2.92514 2.09604 2.94898 2.09662 2.09719 2.86202 2.09084 2.08547 2.09015 2.08603 2.09388 2.09154 2.09335 2.08955 2.71380 2.85883 2.09170 2.08793 2.08038 2.66664 2.06955 2.06953 2.05219 2.05084 1.95809 1.91246 1.88855 1.93489 1.87950 1.88822 2.01745 1.89735 1.89523 1.90785 1.88220 1.85721 1.98164 1.89269 1.90808 1.91760 1.88230 1.87896 1.93023 1.94276 1.93432 1.87744 1.87973 1.89722 1.94553 1.93311 1.93893 1.88115 1.88287 1.87963 2.03626 2.10732 2.13958 2.11118 2.03275 2.13913 1.94240 1.95401 1.90141 1.86816 1.89441 1.90215 2.12237 2.03795 2.12285 2.12233 2.03656 2.12428 -3.11859 0.01518 -0.00197 -3.13963 0.00514 -3.12026 0.00819 -3.13855 -1.04998 3.08082 1.06708 3.07617 0.92379 -1.08995 1.02097 -1.13141 3.13804 -3.07195 1.12522 -0.98854 -0.92753 -3.01355 1.15588 1.13495 -0.95107 -3.06482 -1.00597 1.08848 -3.10654 3.10661 -1.08213 1.00604 1.04944 -3.13930 -1.05113 -1.09200 3.05459 1.01055 1.05485 -1.08175 -3.12578 3.06713 0.93053 -1.11351 1.65750 -1.47612 -2.50292 0.64665 -0.45955 2.69002 -0.01737 3.10702 3.11592 -0.04287 2.01599 -2.17722 -0.07216 -1.10912 0.98085 3.08591 -0.01021 3.13678 3.12725 -0.00894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000014 0.006179 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.437832e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 12 8 11 9 12 4 6 7 13 5 14 15 8 16 17 18 19 20 21 22 23 9 10 24 25 26 12 27 28 1.3721 1.3657 1.3708 1.3661 1.5527 1.5469 1.5479 1.1092 1.5607 1.1095 1.1098 1.5145 1.1064 1.1036 1.1061 1.1039 1.108 1.1068 1.1077 1.1057 1.436 1.5128 1.1069 1.1049 1.1009 1.4111 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 4 4 4 6 6 7 3 3 3 5 5 14 4 4 4 8 8 16 3 3 3 18 18 19 3 3 3 21 21 22 1 1 5 2 2 8 9 9 9 24 24 25 1 1 12 2 2 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 6 7 13 7 13 13 5 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 9 9 8 10 10 24 25 26 25 26 26 12 27 27 11 28 28 117.5843 117.5074 112.1905 109.5732 108.2089 110.8605 107.6824 108.1915 115.5962 108.7157 108.5866 109.3124 107.8307 106.4134 113.5426 108.4314 109.3152 109.8714 107.8573 107.6649 110.5919 111.3079 110.8304 107.5705 107.7005 108.7056 111.4707 110.7582 111.0959 107.7843 107.8793 107.6917 116.6693 120.7379 122.5912 120.9621 116.4703 122.561 111.2848 111.9617 108.9442 107.0328 108.5352 108.9962 121.6035 116.774 121.6221 121.5975 116.6937 121.7081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 12 12 9 9 6 6 6 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 1 1 5 5 2 2 2 8 8 8 1 1 27 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 11 11 11 8 8 11 11 9 9 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 5 9 12 27 8 10 11 28 5 14 15 5 14 15 5 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 8 16 17 8 16 17 8 16 17 1 9 1 9 1 9 2 10 2 10 24 25 26 24 25 26 2 28 2 -178.7255 0.8279 -0.14 -179.9199 0.253 -178.8371 0.4413 -179.8623 -60.123 176.5462 61.1621 176.2904 52.9597 -62.4244 58.5304 -64.8004 179.8155 -175.9857 64.4969 -56.6151 -53.1229 -172.6403 66.2477 65.0509 -54.4666 -175.5786 -57.6301 62.3749 -177.9843 178.0049 -61.9902 57.6507 60.1408 -179.8542 -60.2134 -62.6179 174.9688 57.8562 60.3983 -62.0149 -179.1276 175.691 53.2777 -63.8349 94.9395 -84.6049 -143.4471 37.0085 -26.3542 154.1014 -0.9162 178.1174 178.6101 -2.3563 115.3636 -124.8969 -4.2674 -63.7106 56.0288 176.6583 -0.5202 179.7987 179.2491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:6,7,10,4,5,12,11,3,9,8,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.2,12.2/rA:28N2N2CCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s8;s9;s1;s2s11;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.804768 0.000000 3.297458 5.086208 0.000000 3.286738 4.566483 1.541984 0.000000 2.416021 3.749888 2.600355 1.534915 0.000000 3.503931 5.892802 1.531571 2.512428 3.045304 0.000000 4.751699 6.253037 1.529342 2.552048 3.947836 2.500842 0.000000 1.339974 2.368147 3.152240 2.551946 1.508139 3.722460 4.550464 0.000000 2.383409 1.347913 4.151861 3.372378 2.502182 4.980143 5.360409 1.368532 0.000000 3.749893 2.416046 4.737647 3.586960 2.932314 5.722397 5.732971 2.502093 1.490459 0.000000 1.347870 2.383434 4.374432 4.462423 3.642588 4.672415 5.707555 2.271881 2.669887 4.160325 0.000000 2.383262 1.347877 5.147792 4.984784 4.160160 5.731951 6.378815 2.652042 2.286938 3.642558 1.377506 0.000000 2.754123 4.440084 1.096227 2.169275 2.857523 2.148559 2.127561 2.841027 3.742042 4.566375 3.595502 4.345545 0.000000 3.735302 4.332156 2.155490 1.096847 2.163410 3.455250 2.749007 2.805842 3.189507 3.117502 4.709354 4.953957 2.495967 0.000000 4.220892 5.537020 2.165044 1.097896 2.146916 2.766877 2.776988 3.471448 4.271359 4.247210 5.464490 6.013888 3.069271 1.754189 0.000000 3.274967 3.996549 3.521288 2.156802 1.096056 3.991174 4.706461 2.154213 2.674133 2.585646 4.379187 4.664050 3.862673 2.508071 2.407893 0.000000 2.534383 4.452613 2.866232 2.173622 1.096653 2.715917 4.277933 2.130050 3.324876 3.900440 3.850251 4.626680 3.231916 3.074384 2.495612 1.725573 0.000000 4.123335 6.576207 2.172816 3.471657 4.082071 1.095877 2.672401 4.565715 5.801764 6.641271 5.120415 6.253583 2.528995 4.296945 3.737959 5.064528 3.752721 0.000000 2.806736 5.439592 2.192379 2.837270 2.782834 1.093176 3.464704 3.255631 4.604706 5.517642 3.986744 5.153307 2.467458 3.827500 3.235981 3.762462 2.206186 1.754535 0.000000 4.308865 6.621159 2.183841 2.727633 3.313430 1.095380 2.834897 4.331487 5.572912 6.115919 5.565898 6.587165 3.070482 3.732147 2.530522 4.051681 2.851583 1.768761 1.774436 0.000000 5.070992 6.080054 2.171499 2.797844 4.239775 3.461794 1.095035 4.699075 5.247078 5.454273 5.897576 6.348723 2.474647 2.543664 3.119496 4.885097 4.805229 3.695620 4.320916 3.828962 0.000000 5.466541 7.028887 2.179849 2.826321 4.268296 2.765185 1.095231 5.160770 6.007979 6.215825 6.543964 7.239473 3.055112 3.120339 2.604820 4.877345 4.489200 2.998203 3.811862 2.658545 1.771817 0.000000 5.146687 6.811565 2.176445 3.505147 4.766831 2.748135 1.095092 5.199415 6.060883 6.599007 5.981859 6.749766 2.459098 3.750763 3.787835 5.627848 4.980769 2.461653 3.708768 3.213771 1.769815 1.773312 0.000000 4.123127 3.115868 5.187477 3.871644 2.970321 5.978120 6.257055 2.860072 2.140001 1.094291 4.664739 4.263554 5.180369 3.597147 4.325235 2.275682 3.773541 6.979072 5.696589 6.220380 6.093775 6.598881 7.177393 0.000000 4.099307 3.165736 4.254296 3.051264 2.878259 5.410716 5.026391 2.821877 2.146680 1.093356 4.674276 4.303113 4.207883 2.338080 3.633068 2.575988 3.949416 6.315919 5.417112 5.741116 4.635653 5.448911 5.954053 1.789192 0.000000 4.519368 2.484801 5.664570 4.594217 4.012409 6.724876 6.569621 3.396824 2.136719 1.095930 4.654488 3.829445 5.383237 3.995721 5.269349 3.666105 4.970722 7.597357 6.520165 7.168458 6.166811 7.105129 7.401078 1.762330 1.760127 0.000000 2.067382 3.369106 4.884463 5.228708 4.482431 4.954516 6.169965 3.243568 3.752730 5.243186 1.082931 2.155998 4.058900 5.570622 6.205156 5.295152 4.506896 5.206832 4.204252 5.902392 6.455890 7.032418 6.270954 5.725215 5.734683 5.718084 0.000000 3.368985 2.067565 6.111315 6.031637 5.243166 6.688759 7.275398 3.735030 3.256979 4.482633 2.155913 1.083074 5.233128 5.946801 7.075123 5.723559 5.689307 7.121708 6.099622 7.587658 7.197332 8.186387 7.565347 5.120562 5.175622 4.458598 2.522855 0.000000 1.5476218 0.5949839 0.5059414 -9.93867 -9.89328 -9.89142 -9.89023 -9.88909 -9.87132 -9.86212 -0.92226 -0.84520 -0.75452 -0.72578 -0.67347 -0.65512 -0.60607 -0.60372 -0.57605 -0.55154 -0.49628 -0.48428 -0.45513 -0.42707 -0.41257 -0.40399 -0.38991 -0.38363 -0.37254 -0.36204 -0.35448 -0.34621 -0.33043 -0.32163 -0.31631 -0.30813 -0.29275 -0.27822 -0.27227 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-0.04395 -0.08591 0.01716 0.02486 -0.02100 -0.07428 0.06808 -0.01520 -0.07594 0.03751 -0.01045 0.05550 -0.08701 -0.03727 -0.00021 0.02413 -0.00679 0.00137 -0.02267 0.00416 -0.00791 -0.08227 -0.03188 -0.00190 0.00204 0.23196 -0.06527 -0.01923 0.00620 0.00503 -0.00643 0.00689 0.02107 -0.01105 0.16861 0.07256 -0.21488 0.83229 0.16772 0.01535 0.33567 0.26119 0.14366 0.37956 -0.21505 0.41079 -0.73954 -0.31406 -0.22167 -0.33825 0.26798 -0.50802 0.02306 0.01491 0.00089 -0.00057 -0.00049 -0.00317 -0.00004 -0.00007 0.00118 -0.00167 0.00753 -0.01612 -0.00012 0.00171 0.00114 0.00014 0.00058 -0.00010 0.00061 0.00012 0.00031 0.00068 0.00012 -0.00004 0.00268 -0.00495 -0.00390 -0.00094 0.00370 -0.00506 0.01173 0.01286 -0.00401 -0.02368 0.01034 0.05322 0.04620 -0.03905 -0.05105 -0.00981 -0.05678 0.07355 -0.03033 -0.03181 -0.07918 0.06313 0.01005 0.03536 -0.01534 -0.01967 -0.00172 0.00244 0.00047 0.00376 0.01208 0.03491 0.15188 -0.00916 -0.00846 -0.06668 -0.11828 -0.01775 -0.02627 -0.10148 -0.13774 0.11124 -0.36438 0.38291 -0.68999 -0.01880 -0.11118 -0.47854 -0.21354 0.59107 0.10937 -0.24297 0.25359 -0.12188 0.23728 -0.31593 0.48136 -0.66071 -0.52449 -0.39504 0.14987 -0.14302 0.57171 -0.04963 0.28904 -0.86646 -0.16843 -0.04186 -0.32801 -0.21290 -0.18529 -0.80934 -1.17032 -0.05230 -0.90473 0.42274 -0.35800 -1.70524 0.79448 -0.11689 0.08445 -1.25076 0.50944 0.09607 -2.38023 0.97668 -0.20984 0.44225 -1.83061 0.99096 -0.40808 -0.33792 -0.28140 -0.43693 -0.80940 1.45057 -0.35447 -0.93675 0.04681 -0.61665 0.84259 -0.69577 0.27797 0.97005 -0.41140 0.00783 -0.27952 0.25910 -0.38056 -0.27038 -0.29057 -0.13885 0.63341 -2.26572 -0.32869 0.23654 -1.31164 -0.54478 -0.43177 -1.31049 0.79537 -1.38624 2.47616 0.80822 0.94403 1.31703 -0.90847 2.00001 -0.06080 -0.00560 -0.01868 -0.00033 -0.00196 0.00298 0.00266 -0.01852 -0.02444 -0.02434 -0.05977 0.08670 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15976 0.83022 0.89239 0.75224 1.04334 1.00715 0.88237 0.19490 -0.03047 0.25077 1.15978 0.83025 0.89454 0.74309 1.03990 1.01174 0.87482 0.19837 -0.00743 0.25142 1.17431 0.81417 0.72663 0.52253 0.88407 0.86794 0.87302 0.04722 0.05668 0.04607 1.17430 0.81416 0.72775 0.61629 0.87955 0.88990 0.89462 0.13745 0.15508 0.12749 1.17419 0.81411 0.72089 0.70037 0.87253 0.93270 0.89992 0.09011 0.13939 0.17085 1.17422 0.81430 0.72583 0.68811 0.92178 0.90499 0.89708 0.23712 0.20081 0.18084 1.17423 0.81427 0.72655 0.68812 0.89463 0.91999 0.90469 0.17335 0.22964 0.19532 1.17433 0.81392 0.76959 0.33825 0.90845 0.88662 0.80782 0.03520 -0.01214 0.16784 1.17434 0.81390 0.76978 0.32097 0.86615 0.93690 0.79697 0.11540 -0.04531 0.18117 1.17414 0.81425 0.72673 0.70404 0.94996 0.87596 0.93484 0.24260 0.15080 0.22083 1.17435 0.81417 0.77375 0.44071 0.86005 0.97061 0.79386 0.12430 0.16891 0.19349 1.17436 0.81419 0.77335 0.44134 0.92619 0.88360 0.81298 0.18825 0.08605 0.21074 0.52235 0.25153 0.52055 0.27728 0.51801 0.27163 0.51867 0.26930 0.51509 0.24255 0.51597 0.27480 0.51509 0.22637 0.51553 0.28276 0.51637 0.27228 0.51483 0.27846 0.51514 0.26721 0.51181 0.25185 0.51304 0.25072 0.50936 0.22914 0.52065 0.23177 0.52028 0.23069 0.4134 -0.6148 -0.1530 0.7565 -77.7011 -69.2686 -74.7665 -4.5719 1.0288 3.5958 -3.7890 4.6435 -0.8545 -4.5719 1.0288 3.5958 -22.6621 11.1312 -3.9580 -24.4807 17.2128 -5.7150 -9.4389 -0.0486 3.5152 -2.8417 -2288.8924 -729.5386 -347.5417 -67.9210 -13.0719 -23.7691 7.1846 -6.0781 4.1560 -464.3168 -436.8502 -183.8387 29.6734 -3.7995 -6.5213 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 0 148.12040000000002 AuxInfo=1/0/N:6,7,10,4,5,12,11,3,9,8,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.2,12.2/rA:28N2N2CCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s8;s9;s1;s2s11;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.842600 0.000000 3.422380 5.113640 0.000000 3.381676 4.620904 1.552682 0.000000 2.458009 3.840928 2.634461 1.560688 0.000000 3.673889 6.003898 1.546949 2.572591 3.150728 0.000000 4.883274 6.209038 1.547907 2.533214 3.967753 2.548416 0.000000 1.372102 2.442657 3.185205 2.572490 1.514502 3.828172 4.558552 0.000000 2.441097 1.370770 4.181817 3.414913 2.588203 5.107273 5.318613 1.436017 0.000000 3.838472 2.452829 4.781796 3.654397 3.066445 5.875640 5.671803 2.586358 1.512838 0.000000 1.365719 2.424378 4.482788 4.560990 3.711854 4.818871 5.815436 2.341642 2.738626 4.250978 0.000000 2.424105 1.366115 5.218904 5.070617 4.254705 5.864780 6.409371 2.740593 2.339888 3.707358 1.411118 0.000000 2.842750 4.411404 1.109166 2.171951 2.857610 2.160007 2.167549 2.834345 3.718736 4.560323 3.666943 4.366811 0.000000 3.841224 4.366232 2.178816 1.109467 2.193618 3.517875 2.697492 2.828717 3.197199 3.122688 4.821238 5.036297 2.521463 0.000000 4.311857 5.616863 2.177346 1.109764 2.174400 2.812139 2.773751 3.499496 4.339133 4.349908 5.565613 6.115149 3.083690 1.777164 0.000000 3.304217 4.100930 3.557220 2.179829 1.106368 4.109106 4.712960 2.157979 2.762818 2.741177 4.444190 4.763059 3.866922 2.520553 2.440406 0.000000 2.528514 4.548146 2.869756 2.189283 1.103562 2.796556 4.301733 2.129929 3.428068 4.070800 3.877793 4.705028 3.191137 3.101234 2.522495 1.784066 0.000000 4.282633 6.641487 2.195440 3.531456 4.181707 1.106053 2.748221 4.655453 5.894118 6.756964 5.244229 6.345552 2.536057 4.352245 3.799783 5.180291 3.833547 0.000000 2.973883 5.589317 2.202857 2.876636 2.866066 1.103858 3.513784 3.369457 4.762905 5.701154 4.144032 5.317975 2.476330 3.885317 3.247466 3.859784 2.248594 1.782974 0.000000 4.502754 6.782756 2.199954 2.808662 3.461775 1.108017 2.858120 4.473192 5.748585 6.324118 5.743176 6.763127 3.091941 3.805710 2.593903 4.220800 3.002332 1.787813 1.797418 0.000000 5.174324 5.974700 2.207965 2.775659 4.236190 3.520763 1.106776 4.672195 5.140411 5.309890 5.977221 6.333513 2.525318 2.472625 3.127272 4.858208 4.810833 3.773636 4.376124 3.872960 0.000000 5.603472 7.009435 2.199675 2.804078 4.291175 2.821905 1.107745 5.176371 5.986193 6.173333 6.662740 7.290850 3.097692 3.059595 2.585326 4.884452 4.528898 3.101649 3.860771 2.684267 1.789132 0.000000 5.319401 6.783647 2.202439 3.507493 4.816086 2.791367 1.105728 5.242868 6.043987 6.555316 6.125674 6.802500 2.519640 3.721562 3.794655 5.663971 5.029810 2.531586 3.778072 3.217032 1.788583 1.787230 0.000000 4.214231 3.167431 5.263130 3.951594 3.112981 6.183461 6.234914 2.940331 2.174776 1.106901 4.760144 4.339855 5.203074 3.597820 4.441533 2.438724 3.987902 7.157623 5.926930 6.489348 5.981674 6.592681 7.181653 0.000000 4.207841 3.229702 4.279894 3.099563 2.989870 5.524584 4.936277 2.900509 2.181663 1.104872 4.793422 4.399792 4.204855 2.331574 3.708571 2.698674 4.081927 6.396722 5.556108 5.894455 4.471656 5.365574 5.879020 1.778326 0.000000 4.581505 2.489599 5.684432 4.657186 4.142478 6.850206 6.472219 3.471460 2.140541 1.100859 4.711387 3.854169 5.346509 4.005355 5.376828 3.832482 5.135185 7.673044 6.682643 7.355209 5.982626 7.033784 7.307970 1.792161 1.795679 0.000000 2.100500 3.419005 5.033805 5.352084 4.558153 5.124086 6.344415 3.321934 3.833753 5.346033 1.095162 2.193443 4.184199 5.714449 6.325150 5.362304 4.527997 5.366320 4.374494 6.092947 6.609362 7.212647 6.492507 5.831432 5.870890 5.783858 0.000000 3.419267 2.099943 6.185596 6.125912 5.349797 6.819437 7.305438 3.835709 3.319733 4.552460 2.194325 1.095142 5.260578 6.038993 7.185428 5.838226 5.778394 7.205683 6.267262 7.761693 7.181848 8.238191 7.613432 5.203176 5.280470 4.485930 2.560936 0.000000 1.4649512 0.5782906 0.4929159 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5198 LenP2D= 17864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.198561559437 -499.284480922572 -0.085919363135 -499.454026692734 -0.169545770162 -499.454364946058 -0.000338253323 -499.458087052329 -0.003722106271 -499.458503707250 -0.000416654921 -499.458523878451 -0.000020171201 -499.458528107001 -0.000004228550 -499.458691993334 -0.000163886333 -499.458692094540 -0.000000101206 -499.458692195575 -0.000000101035 -499.458692289508 -0.000000093933 -499.458692299944 -0.000000010436 -499.458692300136 -0.000000000192 -499.458692300203 -0.000000000067 -499.458692300202 0.000000000001 -499.458692300 16 4.977518681935e+02 -2.576256641182e+03 8.710326405486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62628144e-01 -2.41894812e-01 -6.01752227e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005015120 0.019677684 -0.004692954 -0.016432748 -0.003834991 0.009128539 0.002932518 0.002154868 -0.008855348 0.002713519 0.000166412 0.008140105 -0.001454796 -0.000305134 -0.009868032 -0.000378164 0.008405654 -0.000058228 -0.002306374 -0.005184213 0.002249680 0.048788447 -0.005516689 -0.028307980 -0.026611511 -0.029952056 0.016812141 -0.006265047 -0.008980261 0.004208984 0.010279934 0.024350197 -0.005226573 -0.021880043 -0.000554408 0.012036127 -0.007174338 0.003731359 0.001834368 -0.002985579 -0.006075137 0.006050998 0.006049976 -0.002978910 -0.003189663 -0.003068168 -0.007169138 0.000992696 0.002813897 0.006756020 -0.000932496 0.004462270 0.005314663 0.002451467 -0.005800857 0.001430658 -0.003110413 0.005245689 -0.004646161 -0.004030833 -0.000880043 -0.005108459 0.006560438 0.005958277 -0.003601327 -0.003423841 0.002707770 0.005472343 0.002272119 0.002949024 -0.004916616 -0.006154124 0.007377434 -0.004183012 -0.000828762 -0.004225359 0.001775422 0.002156426 -0.001618272 0.008635214 0.000672294 -0.006212574 0.005136019 0.003112866 0.048788447 0.010203127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.470573378821 -499.470586034902 -0.000012656081 -499.470586090223 -0.000000055321 -499.470586185341 -0.000000095117 -499.470586227247 -0.000000041906 -499.470586229123 -0.000000001877 -499.470586229222 -0.000000000098 -499.470586229226 -0.000000000005 -499.470586229243 -0.000000000016 -499.470586229 9 4.968843933219e+02 -2.551098096880e+03 8.590099918798e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.012902 -14.012847 -9.956659 -9.953139 -9.944324 -9.944015 -9.901092 -9.897728 -9.896489 -9.895841 -9.877233 -9.870775 -0.901697 -0.832324 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1.053797 1.069056 1.076991 1.085247 1.102747 1.127054 1.139841 1.142596 1.162197 1.169102 1.210661 1.255051 1.274009 1.291355 1.327467 1.333734 1.397729 1.440424 1.556501 22.360918 22.403565 22.520513 22.609366 22.616052 22.627717 22.648134 22.664880 22.677746 22.690170 31.484336 31.562352 22.045663 22.046287 15.955618 15.955253 15.955730 15.954881 15.956126 15.955194 15.958272 15.959929 15.957120 15.957108 1.782167 2.090986 1.464044 1.460260 1.477815 1.542498 1.337159 1.588094 1.646807 1.508350 1.251800 1.473639 1.165720 1.124653 1.171207 1.017265 1.044078 1.177726 1.036342 1.187471 1.137022 1.198938 1.079457 1.088737 1.298459 1.158714 1.451119 1.290026 1.254400 1.201671 1.927649 1.269842 1.880899 1.846177 1.512492 1.872568 1.168342 1.029570 1.132174 1.145950 1.049658 1.256084 1.071500 1.140246 1.112246 1.252295 1.116989 1.228364 1.054851 1.297185 1.181404 1.137096 1.099430 1.232845 1.108635 1.276398 1.309151 1.157194 1.315610 1.389721 1.375384 1.384661 1.378643 1.577410 1.693520 1.548431 1.578820 1.640996 1.757390 1.519021 1.695941 1.596415 1.542840 1.522635 1.710573 1.236269 2.074554 1.984738 2.681380 2.017254 1.924080 2.420673 2.386563 1.720668 2.134967 1.975445 2.162179 2.136791 1.968774 3.480385 2.939162 1.774444 1.985179 2.001458 2.175595 1.926842 2.254055 2.122921 2.263202 2.696381 2.677782 2.588344 2.965899 2.863813 2.727921 2.900746 3.016340 2.824402 2.814603 2.787319 2.839361 2.685749 2.673452 2.711878 2.722052 2.650356 2.711092 2.692835 2.698523 2.638623 2.641320 2.644174 2.883819 2.745360 3.335622 3.252121 2.837611 4.017714 57.408410 57.415362 57.414624 57.394022 57.405290 57.398993 57.397461 57.390861 57.370419 57.384179 80.070773 80.066953 4.968843933219D+02 PT771.100S 2017-08-27T11:05:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N C C C C C C C C C C H H H H H H H H H H H H H H H H 0.017321 0.003513 -0.012659 -0.416598 -0.515063 -0.745097 -0.720794 0.110114 0.069738 -0.794156 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01290 -14.01285 -9.95666 -9.95314 -9.94432 -9.94401 -9.90109 -9.89773 -9.89649 -9.89584 -9.87723 -9.87078 -0.90170 -0.83232 -0.74473 -0.71890 -0.67099 -0.64797 -0.60521 -0.59734 -0.56715 -0.54848 -0.49413 -0.47501 -0.44687 -0.42191 -0.41123 -0.39767 -0.38717 -0.38128 -0.36887 -0.35663 -0.35299 -0.34687 -0.33281 -0.32716 -0.31725 -0.30883 -0.28897 -0.27748 -0.27492 -0.26957 -0.24091 -0.23621 -0.19449 -0.08189 -0.05882 0.06024 0.07722 0.09531 0.10582 0.10659 0.12122 0.12524 0.12794 0.13213 0.13269 0.14140 0.14694 0.15364 0.16071 0.16497 0.17430 0.18281 0.18635 0.19800 0.20230 0.20584 0.21354 0.22970 0.23946 0.24236 0.25266 0.26590 0.27552 0.28095 0.29200 0.29903 0.31338 0.31572 0.32332 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2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15981 0.83023 0.89165 0.76835 1.01456 0.99329 0.89870 0.20116 -0.00337 0.26615 1.15983 0.83024 0.89439 0.75996 1.01163 0.99978 0.89266 0.20462 0.00425 0.26318 1.17435 0.81419 0.72525 0.53973 0.87874 0.86029 0.86406 0.06068 0.05235 0.04993 1.17435 0.81418 0.72629 0.63309 0.86946 0.88289 0.88676 0.13185 0.15376 0.12185 1.17424 0.81414 0.72092 0.70476 0.86143 0.92949 0.89352 0.09485 0.14175 0.16229 1.17426 0.81434 0.72463 0.69571 0.91202 0.89721 0.89395 0.22734 0.19291 0.18798 1.17428 0.81430 0.72505 0.69833 0.89006 0.91156 0.89535 0.18105 0.22868 0.19115 1.17446 0.81398 0.76874 0.38901 0.88350 0.86325 0.79557 0.02926 -0.01061 0.16027 1.17445 0.81398 0.76737 0.38580 0.83967 0.91712 0.78503 0.11328 -0.04522 0.17745 1.17418 0.81428 0.72538 0.71787 0.94361 0.86459 0.93000 0.23389 0.15192 0.22370 1.17442 0.81422 0.77322 0.46309 0.83934 0.95643 0.79283 0.12759 0.15915 0.19275 1.17442 0.81424 0.77293 0.46386 0.90380 0.86970 0.81364 0.18578 0.08084 0.21085 0.51687 0.26422 0.51531 0.28837 0.51322 0.28304 0.51305 0.28420 0.51087 0.25578 0.51123 0.28002 0.51095 0.24234 0.51029 0.29189 0.51154 0.27904 0.50997 0.28688 0.51110 0.27338 0.50644 0.25967 0.50850 0.25905 0.50646 0.23522 0.51460 0.24604 0.51449 0.24440 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.020538 -0.020536 -0.019572 -0.394491 -0.497402 -0.720342 -0.709818 0.132577 0.071078 -0.779419 -0.293036 -0.290049 0.218910 0.196324 0.203742 0.202747 0.233345 0.208747 0.246711 0.197817 0.209416 0.203152 0.215515 0.233887 0.232450 0.258319 0.239359 0.241105 0.00000 2.29664724e-01 -2.80802765e-01 -5.66731197e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5837 -0.7137 -0.1440 0.9332 -77.0343 -69.0204 -75.7755 -4.5691 0.9039 3.6949 -3.0909 4.9230 -1.8321 -4.5691 0.9039 3.6949 -21.1901 10.2102 -1.7854 -24.9009 17.9636 -4.8265 -7.6275 -0.5618 4.1446 -3.2342 -2325.6309 -754.2636 -375.6719 -64.9507 -3.6854 -21.4772 19.7625 3.9875 17.9115 -473.7773 -450.1221 -193.5229 34.8271 -0.4891 -4.4757 0 -499.4705862 5.126E-9 2.4E-5 -2.29802,3.6601151,-1.3620951,-3.3970383,0.6720307,2.7471006 C01 [X(C10H16N2)] 0.2296647 -0.2808028 -0.0566731 @ 0.000017361 0.000025269 -0.000017758 -0.000045420 -0.000000900 0.000043947 0.000013833 -0.000001388 -0.000003101 -0.000059933 0.000061647 -0.000039525 0.000080964 -0.000031338 0.000048892 -0.000003657 0.000019045 0.000010698 -0.000012950 -0.000001191 0.000022110 0.000037786 0.000028798 -0.000040139 0.000022532 -0.000038408 0.000024914 -0.000066634 -0.000007930 -0.000058115 -0.000002675 0.000007530 0.000003607 0.000004435 -0.000022055 -0.000028562 -0.000013169 0.000007608 -0.000000858 -0.000003087 -0.000008247 0.000016193 0.000025812 -0.000016073 0.000008574 -0.000015047 -0.000017625 -0.000000191 -0.000011703 0.000012222 -0.000001278 0.000001640 -0.000010429 0.000000590 -0.000016896 -0.000014327 -0.000008033 0.000010501 0.000000138 -0.000003433 -0.000007734 -0.000001450 0.000005669 0.000004630 -0.000000910 -0.000002241 -0.000002774 0.000015523 0.000009074 0.000037048 -0.000009111 0.000010224 0.000013686 0.000006196 0.000019470 -0.000009233 0.000007774 0.000004577 0.000001369 -0.000006875 -0.000032513 -0.000000685 -0.000003491 0.000007207 148.12040000000002 AuxInfo=1/0/N:6,7,10,4,5,12,11,3,9,8,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.2,12.2/rA:28N2N2CCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s8;s9;s1;s2s11;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000122940 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:6,7,10,4,5,12,11,3,9,8,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.2,12.2/rA:28N2N2CCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s8;s9;s1;s2s11;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27063.inp" -scrdir="/scratch/" chk=000122940-Freq.chk nprocshared=8 mem=21GB #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 000122940 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 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000054 0.037473 0.013213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.917410e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.7331391592 152 352 152 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:6,7,10,4,5,12,11,3,9,8,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.2,12.2/rA:28N2N2CCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s8;s9;s1;s2s11;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.842599 0.000000 3.422380 5.113640 0.000000 3.381676 4.620905 1.552682 0.000000 2.458009 3.840928 2.634461 1.560688 0.000000 3.673890 6.003898 1.546949 2.572591 3.150728 0.000000 4.883274 6.209039 1.547907 2.533214 3.967753 2.548416 0.000000 1.372102 2.442657 3.185205 2.572490 1.514502 3.828172 4.558551 0.000000 2.441097 1.370769 4.181817 3.414913 2.588203 5.107273 5.318614 1.436017 0.000000 3.838472 2.452829 4.781795 3.654397 3.066445 5.875640 5.671803 2.586358 1.512838 0.000000 1.365719 2.424378 4.482787 4.560990 3.711854 4.818870 5.815435 2.341642 2.738626 4.250978 0.000000 2.424104 1.366115 5.218904 5.070618 4.254706 5.864780 6.409371 2.740592 2.339887 3.707358 1.411118 0.000000 2.842750 4.411405 1.109165 2.171950 2.857610 2.160007 2.167548 2.834345 3.718737 4.560323 3.666943 4.366812 0.000000 3.841224 4.366231 2.178816 1.109467 2.193618 3.517875 2.697493 2.828716 3.197199 3.122688 4.821238 5.036297 2.521463 0.000000 4.311858 5.616864 2.177347 1.109765 2.174400 2.812139 2.773751 3.499496 4.339133 4.349909 5.565613 6.115149 3.083690 1.777164 0.000000 3.304218 4.100930 3.557220 2.179829 1.106368 4.109107 4.712961 2.157980 2.762819 2.741177 4.444190 4.763059 3.866923 2.520552 2.440406 0.000000 2.528514 4.548145 2.869756 2.189283 1.103562 2.796556 4.301733 2.129928 3.428068 4.070800 3.877792 4.705027 3.191137 3.101234 2.522495 1.784066 0.000000 4.282633 6.641487 2.195440 3.531456 4.181707 1.106052 2.748220 4.655453 5.894118 6.756963 5.244229 6.345552 2.536057 4.352244 3.799782 5.180291 3.833546 0.000000 2.973884 5.589317 2.202858 2.876637 2.866066 1.103858 3.513784 3.369458 4.762906 5.701154 4.144032 5.317975 2.476331 3.885318 3.247467 3.859785 2.248594 1.782974 0.000000 4.502755 6.782757 2.199955 2.808662 3.461775 1.108018 2.858120 4.473192 5.748586 6.324118 5.743176 6.763128 3.091942 3.805711 2.593903 4.220800 3.002333 1.787813 1.797418 0.000000 5.174324 5.974701 2.207965 2.775658 4.236190 3.520762 1.106776 4.672194 5.140411 5.309890 5.977221 6.333514 2.525317 2.472625 3.127272 4.858208 4.810833 3.773636 4.376124 3.872960 0.000000 5.603472 7.009436 2.199675 2.804078 4.291175 2.821904 1.107745 5.176371 5.986194 6.173333 6.662739 7.290851 3.097691 3.059595 2.585326 4.884453 4.528898 3.101649 3.860771 2.684267 1.789132 0.000000 5.319401 6.783647 2.202439 3.507492 4.816086 2.791366 1.105727 5.242867 6.043987 6.555315 6.125674 6.802500 2.519639 3.721562 3.794655 5.663971 5.029810 2.531586 3.778072 3.217032 1.788583 1.787230 0.000000 4.214231 3.167431 5.263131 3.951595 3.112982 6.183462 6.234915 2.940332 2.174777 1.106902 4.760145 4.339855 5.203074 3.597821 4.441534 2.438725 3.987902 7.157623 5.926931 6.489348 5.981675 6.592682 7.181654 0.000000 4.207841 3.229702 4.279894 3.099563 2.989870 5.524584 4.936277 2.900509 2.181664 1.104872 4.793422 4.399792 4.204854 2.331574 3.708571 2.698674 4.081926 6.396722 5.556108 5.894455 4.471656 5.365574 5.879020 1.778327 0.000000 4.581505 2.489599 5.684432 4.657187 4.142478 6.850206 6.472219 3.471460 2.140541 1.100859 4.711387 3.854169 5.346509 4.005355 5.376828 3.832483 5.135185 7.673044 6.682644 7.355209 5.982626 7.033784 7.307969 1.792161 1.795679 0.000000 2.100499 3.419005 5.033804 5.352083 4.558153 5.124085 6.344414 3.321934 3.833753 5.346033 1.095163 2.193443 4.184199 5.714449 6.325150 5.362304 4.527996 5.366319 4.374494 6.092947 6.609361 7.212646 6.492507 5.831432 5.870890 5.783858 0.000000 3.419266 2.099943 6.185595 6.125911 5.349797 6.819436 7.305438 3.835708 3.319733 4.552459 2.194325 1.095142 5.260578 6.038992 7.185428 5.838226 5.778393 7.205683 6.267262 7.761693 7.181848 8.238191 7.613431 5.203176 5.280469 4.485930 2.560935 0.000000 C10H16N2 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 0 148.12040000000002 AuxInfo=1/0/N:6,7,10,4,5,12,11,3,9,8,2,1/E:(1,2)/CRV:6.3,7.3,9.3,10.3,11.2,12.2/rA:28N2N2CCCCCC3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s2s8;s9;s1;s2s11;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4649514 0.5782905 0.4929159 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5198 LenP2D= 17864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.25D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.227523390187 -499.305872016686 -0.078348626500 -499.466336767599 -0.160464750913 -499.466892060961 -0.000555293363 -499.470135754773 -0.003243693812 -499.470441462747 -0.000305707974 -499.470462326644 -0.000020863897 -499.470466498594 -0.000004171950 -499.470575079264 -0.000108580670 -499.470575047253 0.000000032011 -499.470575212841 -0.000000165588 -499.470575273288 -0.000000060447 -499.470575278284 -0.000000004995 -499.470575278498 -0.000000000215 -499.470575278529 -0.000000000030 -499.470575278545 -0.000000000017 -499.470575279 16 4.968843413514e+02 -2.551098066247e+03 8.590100104581e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492020. IVT= 90302 IEndB= 90302 NGot= 2818572288 MDV= 2750870981 LenX= 2750870981 LenY= 2750847436 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 2.08D+02 7.88D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 5.72D+01 1.44D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.38D-01 4.10D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 3.40D-05 6.82D-04. 39 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 3.52D-09 5.52D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 2.25D-13 4.41D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 1.65D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.883 -6.563 128.812 13.740 -2.979 90.637 214.463 -12.863 245.124 45.233 -5.887 157.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT820.900S 2017-08-27T11:06:53.000+02:00 -14.01290 -14.01284 -9.95666 -9.95314 -9.94432 -9.94401 -9.90109 -9.89773 -9.89650 -9.89584 -9.87723 -9.87078 -0.90170 -0.83232 -0.74473 -0.71890 -0.67099 -0.64797 -0.60520 -0.59734 -0.56715 -0.54848 -0.49413 -0.47501 -0.44687 -0.42191 -0.41123 -0.39768 -0.38718 -0.38128 -0.36887 -0.35663 -0.35299 -0.34686 -0.33281 -0.32716 -0.31725 -0.30882 -0.28897 -0.27748 -0.27492 -0.26957 -0.24091 -0.23621 -0.19449 -0.08189 -0.05882 0.06024 0.07721 0.09530 0.10584 0.10659 0.12121 0.12523 0.12794 0.13213 0.13269 0.14140 0.14695 0.15364 0.16071 0.16497 0.17430 0.18281 0.18634 0.19800 0.20228 0.20584 0.21354 0.22970 0.23946 0.24236 0.25268 0.26593 0.27553 0.28096 0.29200 0.29903 0.31338 0.31571 0.32332 0.32829 0.34373 0.34883 0.35637 0.35671 0.36273 0.36850 0.38850 0.39289 0.40142 0.40860 0.42247 0.42667 0.45706 0.46448 0.46707 0.48469 0.49607 0.50954 0.51572 0.53298 0.56532 0.57137 0.60873 0.64033 0.66460 0.67734 0.71905 0.72619 0.76270 0.79048 0.83220 0.84601 0.88308 0.91831 0.93648 0.94083 0.97314 1.01464 1.02126 1.05380 1.06905 1.07700 1.08525 1.10276 1.12705 1.13984 1.14259 1.16220 1.16910 1.21066 1.25506 1.27402 1.29136 1.32747 1.33375 1.39775 1.44042 1.55652 22.36092 22.40357 22.52051 22.60937 22.61605 22.62771 22.64813 22.66488 22.67774 22.69017 31.48434 31.56236 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.020623 -0.020543 -0.019716 -0.394593 -0.497616 -0.720303 -0.709655 0.132813 0.071057 -0.779389 -0.292969 -0.290037 0.218903 0.196340 0.203783 0.202749 0.233431 0.208735 0.246730 0.197825 0.209380 0.203120 0.215507 0.233876 0.232440 0.258316 0.239338 0.241101 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.020623 -0.020543 0.199187 0.005530 -0.061436 -0.067012 -0.081649 0.132813 0.071057 -0.054758 -0.053631 -0.048935 0.00000 -2.25321000e-01 2.80837475e-01 -7.16461624e-02 1.32882794e+02 -6.56253218e+00 1.28812004e+02 1.37403798e+01 -2.97949560e+00 9.06371404e+01 -23.6866 -6.5497 -0.0008 -0.0006 -0.0006 7.4686 20.8929 43.3264 59.2899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2241 42.6813 59.1924 113.0713 133.8464 162.1832 203.9853 216.9709 232.1208 297.7509 330.8932 364.8308 400.1714 422.4380 440.2317 465.7339 514.4027 569.7772 594.5824 691.1808 751.5742 786.2870 844.6866 855.9349 891.0635 900.2038 916.2128 952.1045 952.5099 960.6987 967.4731 1015.3961 1043.1896 1054.4683 1077.1851 1118.1507 1145.5036 1176.6086 1202.0397 1227.6271 1245.4419 1255.2120 1261.5761 1294.7539 1324.0066 1335.4990 1347.9590 1372.7452 1389.1862 1392.0395 1399.9209 1416.0354 1451.1520 1456.7218 1466.2287 1468.9576 1470.4577 1474.7244 1479.9936 1495.3806 1512.9858 1522.2364 2959.4316 2964.4978 2968.2962 2978.1987 2983.3092 3004.6448 3019.8010 3055.9562 3061.6256 3062.1571 3069.4684 3074.9124 3080.2501 3116.1046 3129.8303 3156.7191 2.5870 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