Gaussian 09 GINC-KIMIK2065 CBGUSER 000117804 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,10,13,5,9,8,7,6,12,11,3,1,4,2/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:31OOOOCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s7;s2s9;s4s11;s10s12;s2;s4;s5;s5;s6;s8;s8;s9;s10;s13;s1;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-380.inp" -scrdir="/scratch/" chk=000117804.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 000117804 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 6 24 11 14 8 25 12 15 6 7 16 17 8 18 9 10 19 20 11 21 13 22 12 13 23 26 27 28 29 30 31 1.447 0.9759 1.3751 1.4499 1.4312 0.9916 1.3871 1.4477 1.5338 1.5011 1.1123 1.1128 1.5413 1.111 1.4043 1.3978 1.1067 1.1044 1.3991 1.0893 1.4013 1.0895 1.4237 1.394 1.0871 1.0949 1.0954 1.0956 1.0973 1.0938 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 11 8 12 6 6 6 7 7 16 1 1 1 5 5 8 5 5 9 3 3 3 6 6 19 7 7 11 7 7 13 2 2 9 4 4 11 10 10 12 2 2 2 26 26 27 4 4 4 29 29 30 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 24 14 25 15 7 16 17 16 17 17 5 8 18 8 18 18 9 10 10 6 19 20 19 20 20 11 21 21 13 22 22 9 12 12 11 13 13 12 23 23 26 27 28 27 28 28 29 30 31 30 31 31 110.6861 118.1861 109.1564 117.2187 111.1786 108.9236 109.385 111.1453 111.3629 104.6186 103.7804 107.074 109.261 112.9629 111.7882 111.5196 119.7205 120.4464 119.8323 110.774 104.0515 108.0058 112.2313 111.8536 109.5671 120.0973 121.1326 118.7686 120.5674 120.1585 119.2738 112.6428 127.605 119.7502 115.2573 125.0262 119.7158 120.0368 119.0646 120.8986 110.0947 109.9885 101.836 110.9978 111.779 111.7886 101.6499 110.4841 110.3656 110.9988 110.9655 111.9323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 14 14 11 11 11 25 25 25 15 15 12 12 12 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 1 1 1 5 5 5 18 18 18 5 5 10 10 5 5 9 9 7 7 21 21 7 7 22 22 2 2 9 9 4 4 11 11 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 11 11 14 14 14 8 8 8 12 12 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 5 8 18 9 12 26 27 28 6 19 20 11 13 29 30 31 1 8 18 1 8 18 1 8 18 9 10 9 10 9 10 3 19 20 3 19 20 3 19 20 11 21 11 21 13 22 13 22 2 12 2 12 12 23 12 23 4 13 4 13 10 23 10 23 -163.6659 76.6282 -44.2898 -177.7187 2.8003 60.3419 -62.2799 179.0488 -37.3999 -158.2024 85.4146 -176.5492 3.7624 178.5429 60.664 -63.6675 164.4903 -79.8996 46.8565 41.6842 157.2944 -75.9495 -72.111 43.4992 170.2552 -81.012 98.6717 40.5055 -139.8108 156.7278 -23.5885 49.757 165.5792 -70.7966 -63.8692 51.9529 175.5771 169.2323 -74.9456 48.6786 179.7313 -0.7189 0.0456 179.5955 -179.8404 0.3398 -0.157 -179.9769 -179.4709 0.0555 0.9687 -179.505 0.1659 -179.8747 179.9873 -0.0533 -0.3048 179.4015 -179.753 -0.0467 179.6124 -0.3462 -0.0631 179.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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= 7503 NPrTT= 38038 LenC2= 6786 LenP2D= 22474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.04D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00255 0.00337 0.00492 0.00610 0.01072 0.01074 0.01442 0.01558 0.01805 0.01923 0.01985 0.02047 0.02073 0.02093 0.02118 0.02205 0.02376 0.04152 0.04216 0.05085 0.05256 0.05582 0.05790 0.07659 0.09260 0.09900 0.10104 0.10602 0.10786 0.11205 0.12653 0.12837 0.14400 0.15594 0.15684 0.15851 0.15977 0.15996 0.16043 0.16073 0.16274 0.16408 0.16564 0.16703 0.17870 0.21390 0.22457 0.23075 0.24387 0.24471 0.24743 0.24961 0.25898 0.27837 0.30672 0.32002 0.32100 0.32404 0.32522 0.32997 0.33200 0.33543 0.33743 0.33996 0.34103 0.34217 0.34371 0.34396 0.34856 0.34890 0.35026 0.35394 0.37527 0.38315 0.39476 0.40680 0.42333 0.43351 0.44704 0.45858 0.46416 0.48393 0.49213 0.52006 0.53270 0.75482 RFO step: Lambda=-3.56741664D-08. 1 2 0.00070783 0.00000048 0.00000037 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.81880 1.87353 2.65902 2.79208 2.76834 1.88089 2.66098 2.76777 2.91905 2.87322 2.08789 2.08816 2.91411 2.09882 2.67801 2.67421 2.08216 2.10438 2.66536 2.07112 2.67052 2.07166 2.70220 2.67357 2.06789 2.09312 2.08247 2.08028 2.07883 2.09284 2.09213 1.90597 2.05494 1.84905 2.04826 1.96957 1.86927 1.88086 1.93566 1.92790 1.87687 1.83212 1.88268 1.92617 1.99248 1.91511 1.91331 2.10865 2.11247 2.06201 1.93057 1.85676 1.93178 1.94035 1.90991 1.89380 2.12786 2.11103 2.04427 2.10985 2.08370 2.08962 2.03556 2.16332 2.08202 2.03607 2.16745 2.07956 2.10474 2.07967 2.09873 1.92562 1.93880 1.82956 1.91978 1.91587 1.93253 1.83397 1.94563 1.94028 1.91433 1.91523 1.91295 -2.85569 1.29647 -0.79338 -2.27242 0.94245 1.02315 -1.11059 3.08464 -0.75490 -2.86419 1.36497 3.07581 -0.04992 -3.10097 1.10980 -1.03026 3.09012 -1.13512 1.02034 0.95512 3.01306 -1.11466 -1.05975 0.99819 -3.12953 -1.53309 1.59636 0.56422 -2.58951 2.64341 -0.51032 0.97223 3.03107 -1.16051 -1.05656 1.00229 3.09389 3.07019 -1.15415 0.93746 3.11691 -0.03205 -0.01288 3.12134 -3.11463 0.02269 0.01513 -3.13073 -3.07869 -0.00679 0.07000 -3.14128 0.00236 3.13370 -3.13496 -0.00362 -0.03582 3.09075 -3.10230 0.02427 3.10313 -0.02809 -0.02223 3.12973 -0.00001 0.00001 0.00003 0.00000 0.00004 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 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0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00003 0.00002 -0.00014 0.00013 -0.00003 0.00001 -0.00005 -0.00001 0.00002 0.00008 0.00001 -0.00005 0.00002 -0.00004 -0.00003 0.00011 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00006 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00006 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00011 -0.00003 0.00001 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00011 0.00001 -0.00059 -0.00063 -0.00121 -0.00116 -0.00115 -0.00016 -0.00017 -0.00021 0.00025 0.00015 -0.00006 -0.00005 -0.00007 0.00046 0.00049 0.00049 0.00040 0.00043 0.00042 0.00045 0.00048 0.00048 -0.00039 -0.00032 -0.00038 -0.00031 -0.00039 -0.00032 0.00019 0.00019 0.00018 0.00013 0.00012 0.00011 0.00010 0.00010 0.00009 0.00009 0.00012 0.00002 0.00005 -0.00013 -0.00025 -0.00006 -0.00019 0.00004 0.00009 0.00001 0.00006 -0.00001 0.00012 0.00011 0.00025 -0.00021 -0.00012 -0.00026 -0.00016 0.00023 0.00009 0.00012 -0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00004 0.00005 0.00004 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00005 0.00019 0.00003 0.00008 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00005 0.00002 -0.00003 0.00004 0.00000 0.00002 -0.00004 0.00004 -0.00001 -0.00003 -0.00013 0.00012 0.00006 -0.00004 -0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00010 0.00012 -0.00002 0.00005 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00005 -0.00009 0.00006 0.00003 -0.00004 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00005 0.00006 0.00010 -0.00046 -0.00046 0.00089 0.00078 0.00086 0.00045 0.00050 0.00038 0.00019 0.00012 -0.00007 -0.00008 -0.00010 -0.00010 -0.00013 -0.00017 -0.00016 -0.00018 -0.00022 -0.00009 -0.00012 -0.00016 -0.00031 -0.00040 -0.00028 -0.00037 -0.00032 -0.00041 -0.00028 -0.00024 -0.00025 -0.00028 -0.00024 -0.00026 -0.00027 -0.00023 -0.00025 -0.00009 -0.00006 0.00000 0.00002 0.00008 -0.00009 -0.00001 -0.00018 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00010 0.00017 0.00008 -0.00009 -0.00003 -0.00009 -0.00003 0.00009 0.00019 0.00002 0.00012 -0.00004 0.00001 0.00000 -0.00001 0.00009 0.00006 0.00007 0.00000 0.00002 0.00000 0.00001 0.00005 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00009 0.00032 0.00001 0.00009 -0.00003 -0.00002 0.00002 0.00012 0.00000 -0.00010 0.00004 -0.00006 0.00001 0.00011 0.00002 -0.00010 0.00005 -0.00002 -0.00003 -0.00013 0.00011 0.00009 -0.00003 -0.00007 0.00003 0.00006 -0.00001 -0.00005 -0.00001 -0.00005 0.00006 -0.00015 0.00018 -0.00002 0.00007 -0.00004 -0.00003 0.00004 0.00000 -0.00004 0.00008 0.00002 -0.00009 -0.00002 0.00004 -0.00003 -0.00004 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00006 -0.00005 0.00011 -0.00105 -0.00109 -0.00033 -0.00037 -0.00029 0.00029 0.00033 0.00017 0.00043 0.00027 -0.00013 -0.00013 -0.00017 0.00036 0.00036 0.00032 0.00024 0.00025 0.00020 0.00035 0.00036 0.00032 -0.00070 -0.00072 -0.00066 -0.00068 -0.00070 -0.00073 -0.00008 -0.00005 -0.00007 -0.00016 -0.00012 -0.00014 -0.00017 -0.00014 -0.00016 0.00000 0.00005 0.00002 0.00008 -0.00005 -0.00035 -0.00007 -0.00037 0.00005 0.00010 0.00000 0.00005 -0.00001 0.00003 0.00029 0.00033 -0.00030 -0.00015 -0.00035 -0.00019 0.00032 0.00027 0.00014 0.00010 2.81876 1.87354 2.65903 2.79207 2.76844 1.88094 2.66105 2.76777 2.91907 2.87322 2.08790 2.08822 2.91404 2.09881 2.67799 2.67422 2.08216 2.10439 2.66534 2.07112 2.67049 2.07165 2.70220 2.67360 2.06787 2.09310 2.08248 2.08029 2.07882 2.09285 2.09214 1.90588 2.05526 1.84906 2.04835 1.96954 1.86925 1.88088 1.93578 1.92790 1.87677 1.83216 1.88262 1.92618 1.99259 1.91513 1.91321 2.10870 2.11245 2.06198 1.93045 1.85687 1.93188 1.94033 1.90984 1.89383 2.12792 2.11102 2.04422 2.10984 2.08366 2.08968 2.03541 2.16350 2.08200 2.03614 2.16741 2.07954 2.10477 2.07967 2.09869 1.92570 1.93882 1.82947 1.91976 1.91591 1.93250 1.83392 1.94566 1.94031 1.91434 1.91520 1.91295 -2.85563 1.29642 -0.79328 -2.27347 0.94135 1.02283 -1.11096 3.08435 -0.75461 -2.86386 1.36515 3.07625 -0.04966 -3.10110 1.10967 -1.03043 3.09048 -1.13476 1.02066 0.95536 3.01331 -1.11446 -1.05939 0.99855 -3.12921 -1.53379 1.59564 0.56356 -2.59020 2.64271 -0.51105 0.97214 3.03102 -1.16058 -1.05671 1.00217 3.09375 3.07002 -1.15429 0.93730 3.11691 -0.03200 -0.01286 3.12142 -3.11468 0.02235 0.01506 -3.13110 -3.07864 -0.00668 0.07000 -3.14123 0.00234 3.13372 -3.13467 -0.00329 -0.03612 3.09061 -3.10265 0.02408 3.10345 -0.02782 -0.02209 3.12983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.003815 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.688271e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 6 24 11 14 8 25 12 15 6 7 16 17 8 18 9 10 19 20 11 21 13 22 12 13 23 26 27 28 29 30 31 1.4916 0.9914 1.4071 1.4775 1.4649 0.9953 1.4081 1.4646 1.5447 1.5204 1.1049 1.105 1.5421 1.1106 1.4171 1.4151 1.1018 1.1136 1.4104 1.096 1.4132 1.0963 1.4299 1.4148 1.0943 1.1076 1.102 1.1008 1.1001 1.1075 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 11 8 12 6 6 6 7 7 16 1 1 1 5 5 8 5 5 9 3 3 3 6 6 19 7 7 11 7 7 13 2 2 9 4 4 11 10 10 12 2 2 2 26 26 27 4 4 4 29 29 30 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 24 14 25 15 7 16 17 16 17 17 5 8 18 8 18 18 9 10 10 6 19 20 19 20 20 11 21 21 13 22 22 9 12 12 11 13 13 12 23 23 26 27 28 27 28 28 29 30 31 30 31 31 109.204 117.7393 105.943 117.3564 112.8481 107.1014 107.7656 110.9049 110.4604 107.5368 104.9726 107.8697 110.3617 114.1607 109.7279 109.6248 120.8165 121.0358 118.1442 110.6138 106.3845 110.6829 111.1741 109.4298 108.5065 121.9177 120.9528 117.1282 120.8856 119.3873 119.7267 116.6291 123.9492 119.2909 116.6581 124.1855 119.1503 120.5926 119.1565 120.2483 110.3297 111.0851 104.8259 109.9955 109.7715 110.7259 105.0785 111.4765 111.17 109.6828 109.7344 109.6039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 14 14 11 11 11 25 25 25 15 15 12 12 12 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 1 1 1 5 5 5 18 18 18 5 5 10 10 5 5 9 9 7 7 21 21 7 7 22 22 2 2 9 9 4 4 11 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 11 11 14 14 14 8 8 8 12 12 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 5 8 18 9 12 26 27 28 6 19 20 11 13 29 30 31 1 8 18 1 8 18 1 8 18 9 10 9 10 9 10 3 19 20 3 19 20 3 19 20 11 21 11 21 13 22 13 22 2 12 2 12 12 23 12 23 4 13 4 13 10 23 10 -163.619 74.2822 -45.4574 -130.2002 53.9982 58.6223 -63.6322 176.7368 -43.2524 -164.1058 78.2072 176.231 -2.8604 -177.6723 63.5868 -59.0295 177.051 -65.0377 58.4613 54.7245 172.6357 -63.8652 -60.719 57.1922 -179.3087 -87.8397 91.4647 32.3274 -148.3682 151.4564 -29.2392 55.7045 173.6675 -66.4922 -60.5363 57.4267 177.2671 175.909 -66.128 53.7123 178.5858 -1.8363 -0.7383 178.8397 -178.4554 1.3001 0.8671 -179.3773 -176.396 -0.3889 4.0107 -179.9822 0.135 179.5475 -179.6197 -0.2072 -2.0523 177.087 -177.7489 1.3905 177.7963 -1.6097 -1.2739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,10,13,5,9,8,7,6,12,11,3,1,4,2/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:31OOOOCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s7;s2s9;s4s11;s10s12;s2;s4;s5;s5;s6;s8;s8;s9;s10;s13;s1;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466591 0.000000 2.726103 7.355322 0.000000 7.736356 2.859461 7.611481 0.000000 2.345951 4.817646 3.021331 5.694268 0.000000 1.446963 5.381517 2.447142 6.401197 1.533784 0.000000 3.685798 3.619628 3.949146 4.193586 1.501113 2.503882 0.000000 2.403913 6.278945 1.431173 6.729374 2.563697 1.541270 3.231863 0.000000 4.354787 2.308619 5.159027 3.666116 2.513094 3.249354 1.404315 4.222708 0.000000 4.665769 4.168598 4.086346 3.725432 2.516659 3.413841 1.397773 3.566024 2.424628 0.000000 5.700955 1.375071 6.220121 2.374109 3.800548 4.496354 2.429043 5.240459 1.399128 2.801277 0.000000 6.387886 2.511401 6.306297 1.387106 4.311022 5.068257 2.809916 5.454817 2.441624 2.421253 1.423739 0.000000 5.947116 3.743703 5.363866 2.467175 3.807408 4.621885 2.430962 4.729601 2.809024 1.401292 2.436785 1.394009 0.000000 7.878388 1.449870 8.581193 2.540457 6.158871 6.733305 4.847299 7.497941 3.653866 5.108103 2.424110 2.933110 4.323472 0.000000 8.658794 4.305656 8.117515 1.447720 6.557198 7.290545 5.084113 7.377898 4.859728 4.254598 3.699082 2.420114 2.854210 3.867742 0.000000 2.426393 4.881340 3.845824 6.170701 1.112331 2.167107 2.166860 3.479259 2.718873 3.354688 4.078812 4.826985 4.533261 6.277718 7.148480 0.000000 2.687569 5.706295 2.594266 6.206024 1.112750 2.173401 2.169906 2.688269 3.414271 2.659717 4.576262 4.829226 4.045992 6.978707 6.878995 1.760758 0.000000 2.094937 4.799340 3.407413 6.120868 2.202719 1.111048 2.690951 2.205956 2.960463 3.732432 4.120439 4.877834 4.713169 6.142900 7.141296 2.639370 3.108434 0.000000 3.375627 5.906659 2.010525 5.941401 2.793904 2.211577 2.948091 1.106719 3.984209 2.895787 4.767578 4.733616 3.904719 6.997224 6.460162 3.862515 2.890500 2.678255 0.000000 2.771719 6.853656 2.060399 7.402900 3.526795 2.205124 4.159010 1.104439 4.965725 4.527455 5.932435 6.199532 5.573659 8.046473 8.067988 4.334818 3.748480 2.507837 1.806471 0.000000 4.126329 2.472891 5.499554 4.520837 2.737055 3.279349 2.177292 4.527174 1.089336 3.419324 2.147383 3.422943 3.898205 3.921548 5.810202 2.574047 3.768923 2.811994 4.529433 5.159586 0.000000 4.678126 5.257516 3.523618 4.614987 2.728625 3.549460 2.161262 3.354156 3.414110 1.089531 3.890797 3.402943 2.154950 6.179308 4.900985 3.665203 2.438183 4.125679 2.657764 4.365404 4.325264 0.000000 6.764942 4.660616 5.797777 2.755894 4.666458 5.444330 3.407276 5.309882 3.895951 2.150706 3.430898 2.163681 1.087118 5.016769 2.552678 5.455010 4.718822 5.617737 4.370782 6.132493 4.985198 2.462172 0.000000 0.975929 6.908712 3.179149 8.302695 3.211823 2.010921 4.422380 2.723732 4.947011 5.410003 6.250936 6.995331 6.629240 8.309219 9.261411 3.288665 3.627153 2.284864 3.765729 2.693668 4.621980 5.454403 7.451578 0.000000 2.201720 7.663248 0.991585 8.197955 3.048861 2.472699 4.264519 1.990696 5.408919 4.636545 6.601926 6.848775 5.986451 8.967905 8.799525 3.621419 2.603190 3.492458 2.828273 2.494939 5.584219 4.145744 6.509200 2.670155 0.000000 8.341988 2.095622 8.908310 2.316499 6.420462 7.201312 5.059161 7.947597 3.998470 5.153967 2.724179 2.913316 4.249007 1.094864 3.468817 6.518334 7.121251 6.749068 7.396414 8.603984 4.389347 6.182982 4.823540 8.871192 9.300400 0.000000 8.122708 2.094728 8.586309 2.264108 6.455724 6.876080 5.087793 7.446613 4.028282 5.169956 2.736376 2.904276 4.249028 1.095424 3.456262 6.740460 7.257315 6.251278 6.843197 7.913217 4.429995 6.199571 4.814463 8.500807 9.072031 1.805050 0.000000 8.336138 1.988478 9.308326 3.626590 6.794250 7.293712 5.602564 8.176713 4.292823 6.037561 3.258687 3.983594 5.361248 1.095584 4.914575 6.783378 7.687693 6.606116 7.773849 8.661557 4.301392 7.122682 6.097019 8.697891 9.625779 1.813598 1.814165 0.000000 9.600528 4.668033 9.165032 1.985359 7.525620 8.231718 6.033266 8.366376 5.639219 5.303143 4.357029 3.261046 3.910206 3.890050 1.097343 8.059536 7.907108 7.994651 7.458108 9.010073 6.503997 5.989160 3.648100 10.171037 9.841532 3.425051 3.397688 4.822615 0.000000 8.751076 4.764417 8.118728 2.097755 6.530003 7.444091 5.113802 7.545255 5.052888 4.175721 4.028925 2.721927 2.845969 4.453325 1.093797 7.082587 6.708726 7.439176 6.646279 8.341474 6.036376 4.701331 2.384677 9.440830 8.768059 3.859805 4.263004 5.499737 1.805764 0.000000 8.540682 4.818161 7.738493 2.096261 6.563444 7.128239 5.146536 6.999762 5.101323 4.183236 4.075533 2.741580 2.838032 4.520369 1.093758 7.293814 6.840790 6.998818 6.003591 7.612553 6.096442 4.695180 2.331537 9.094028 8.504301 4.326569 3.931352 5.569002 1.805371 1.812842 0.000000 1.2113465 0.2807394 0.2409677 -9.95488 -9.95354 -9.95212 -9.93414 -9.92734 -9.89997 -9.89908 -9.88958 -9.88893 -9.88777 -0.98720 -0.96542 -0.95579 -0.91715 -0.77959 -0.71851 -0.68611 -0.67880 -0.64851 -0.61506 -0.60299 -0.55387 -0.54599 -0.51242 -0.48386 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 29 H 1S 2S 30 H 1S 2S 31 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 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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 1.13231 0.85951 0.94151 0.91035 1.06150 1.25969 1.13671 0.29771 0.46743 0.38641 1.13228 0.85939 0.94327 0.89244 1.02782 1.12345 1.30038 0.18138 0.33978 0.46104 1.13229 0.85956 0.94306 0.88902 1.12241 1.14595 1.19218 0.33281 0.41119 0.39954 1.13227 0.85939 0.93973 0.89876 1.04251 1.10356 1.30894 0.25048 0.28019 0.48134 1.17421 0.81413 0.71995 0.70630 0.87580 0.94905 0.87096 0.08963 0.25287 0.12425 1.17448 0.81406 0.75087 0.54490 0.75061 0.87834 0.91211 0.03168 0.14642 0.15291 1.17434 0.81399 0.75366 0.36958 0.90421 0.92004 0.78335 -0.14869 -0.28425 0.18357 1.17439 0.81424 0.74640 0.59063 0.87536 0.86699 0.85869 0.19875 0.11723 0.10214 1.17429 0.81398 0.74569 0.56005 0.90314 0.94213 0.80472 0.13522 0.21275 0.24653 1.17432 0.81402 0.74620 0.55654 0.91413 0.92995 0.79576 0.13581 0.14249 0.25613 1.17436 0.81389 0.77167 0.30146 0.91117 0.82449 0.83074 -0.02834 -0.00155 0.19420 1.17435 0.81397 0.76774 0.29755 0.76965 0.94297 0.86038 -0.02408 -0.02622 0.21325 1.17428 0.81406 0.74591 0.51612 0.92254 0.92426 0.81010 0.03594 0.12295 0.27486 1.17434 0.81419 0.75413 0.67132 0.68864 0.98392 0.97113 0.05814 0.18705 0.20102 1.17433 0.81426 0.75121 0.67965 0.91892 0.75631 0.97406 0.19565 0.08458 0.18841 0.50706 0.25492 0.50734 0.25906 0.51716 0.25055 0.51346 0.25838 0.51947 0.28744 0.51452 0.21889 0.51810 0.22811 0.51874 0.23953 0.49493 0.15781 0.47865 0.17222 0.51615 0.25517 0.51540 0.25167 0.51854 0.26323 0.51510 0.24598 0.51652 0.25622 0.51710 0.25710 -2.3868 0.1310 1.6985 2.9323 -75.8438 -90.0630 -89.4425 -15.1289 6.2136 -3.6911 9.2726 -4.9466 -4.3261 -15.1289 6.2136 -3.6911 -72.8794 -6.3627 37.5777 -48.1187 -33.9926 40.6117 -1.5101 -2.6951 11.3466 -11.8807 -3892.9732 -1021.0513 -285.6238 -318.2871 91.8932 -180.2252 4.5721 -23.8964 21.1647 -905.0114 -732.0983 -214.6207 -78.6047 -5.8738 -32.7013 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,10,13,5,9,8,7,6,12,11,3,1,4,2/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:31OOOOCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s7;s2s9;s4s11;s10s12;s2;s4;s5;s5;s6;s8;s8;s9;s10;s13;s1;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.863795 0.000000 2.833708 7.252294 0.000000 7.930275 2.849319 7.244427 0.000000 2.408665 4.947835 3.033459 5.784965 0.000000 1.491644 5.604382 2.472803 6.508464 1.544696 0.000000 3.798037 3.719585 3.753854 4.265515 1.520442 2.553765 0.000000 2.452485 6.263590 1.464945 6.572674 2.591144 1.542081 3.151342 0.000000 4.621958 2.397572 5.036780 3.709830 2.554932 3.387907 1.417141 4.180505 0.000000 4.682991 4.234196 3.700265 3.771646 2.555971 3.421464 1.415134 3.410688 2.429567 0.000000 5.960445 1.407095 6.015190 2.415449 3.862361 4.633825 2.472081 5.161032 1.410447 2.830848 0.000000 6.556894 2.504389 5.969458 1.408131 4.379782 5.159890 2.859636 5.311850 2.451036 2.456374 1.429944 0.000000 6.005100 3.769391 4.933962 2.494639 3.857374 4.653410 2.460245 4.547575 2.809311 1.413177 2.453013 1.414794 0.000000 8.158301 1.477503 8.472805 2.929382 6.097956 6.936372 4.823163 7.596408 3.586734 5.153266 2.469465 3.108868 4.455572 0.000000 8.752446 4.311198 7.612334 1.464641 6.638694 7.324034 5.149538 7.120193 4.903175 4.291285 3.749163 2.454273 2.879722 4.294488 0.000000 2.553220 4.979476 3.970084 6.263120 1.104861 2.147218 2.175151 3.506524 2.719687 3.414523 4.108954 4.890050 4.598754 6.062190 7.262730 0.000000 2.615513 5.802451 2.655174 6.283881 1.105009 2.156099 2.169650 2.792467 3.420219 2.702121 4.610435 4.886233 4.096167 6.841769 6.965859 1.782558 0.000000 2.147419 5.104532 3.427101 6.345485 2.185828 1.110646 2.797088 2.182201 3.168760 3.831471 4.352497 5.077866 4.855317 6.514452 7.290843 2.504658 3.081148 0.000000 3.423446 5.672876 2.066573 5.660506 2.845971 2.195335 2.831263 1.101832 3.793297 2.780223 4.526796 4.481765 3.702130 6.971072 6.121312 3.863722 3.132450 2.574963 0.000000 2.747177 6.908281 2.130377 7.320178 3.538617 2.181874 4.126579 1.113587 4.984316 4.434523 5.927150 6.131477 5.462926 8.305930 7.862415 4.318116 3.813927 2.473968 1.798063 0.000000 4.503024 2.557699 5.517198 4.559147 2.784123 3.473078 2.192525 4.563736 1.095987 3.435026 2.144830 3.427926 3.904742 3.758189 5.853655 2.548482 3.774589 3.044421 4.380649 5.247980 0.000000 4.584548 5.330215 3.052823 4.664820 2.759083 3.502594 2.174161 3.188476 3.425412 1.096276 3.927112 3.445810 2.176075 6.226570 4.937542 3.736853 2.493758 4.168724 2.668949 4.246412 4.348564 0.000000 6.774732 4.675895 5.296060 2.766112 4.723083 5.456670 3.442774 5.106130 3.903476 2.168255 3.450114 2.181485 1.094280 5.193704 2.554343 5.539258 4.785704 5.747302 4.197142 5.993720 4.998997 2.489914 0.000000 0.991431 7.349779 3.293331 8.514175 3.270877 2.044707 4.543156 2.744928 5.241878 5.429595 6.542023 7.180814 6.691716 8.708238 9.348579 3.387926 3.574794 2.334876 3.758267 2.627007 5.041288 5.356113 7.457923 0.000000 2.292784 7.710716 0.995322 7.958056 3.080479 2.488198 4.140655 1.984376 5.398080 4.322535 6.520957 6.627773 5.650266 8.935414 8.418105 3.814048 2.602097 3.514935 2.859780 2.477440 5.724392 3.714160 6.090100 2.769605 0.000000 8.126700 2.132369 8.523369 3.424746 5.973085 7.008601 4.784830 7.777947 3.641861 5.151982 2.760308 3.403471 4.578841 1.107632 4.710246 5.827608 6.619607 6.705862 7.236171 8.579364 3.774743 6.177063 5.324705 8.763149 8.910844 0.000000 8.740840 2.137502 8.719403 2.261642 6.605794 7.433212 5.204002 7.900057 4.128693 5.243425 2.804640 2.920307 4.282363 1.101995 3.460275 6.723744 7.270931 7.072096 7.153600 8.620648 4.527267 6.275198 4.822717 9.304749 9.277997 1.809973 0.000000 8.752652 2.056024 9.287155 3.849566 6.845187 7.577100 5.666077 8.311911 4.331642 6.126212 3.340327 4.110238 5.480296 1.100835 5.180389 6.711166 7.668087 7.029801 7.726205 8.937740 4.277564 7.213818 6.233206 9.227508 9.716642 1.806545 1.812419 0.000000 9.747367 4.729979 8.673501 2.047829 7.641261 8.303237 6.134468 8.122550 5.734243 5.360149 4.461514 3.331203 3.952843 4.465151 1.100068 8.213156 8.018404 8.188784 7.109733 8.816294 6.603911 6.034866 3.648192 10.314404 9.485021 4.970428 3.467883 5.203944 0.000000 8.882943 4.861027 7.623627 2.135281 6.677459 7.523917 5.237295 7.326534 5.167825 4.240695 4.144383 2.795663 2.879538 4.737226 1.107481 7.300510 6.847380 7.637034 6.378560 8.166474 6.163076 4.750045 2.338470 9.563927 8.399434 4.910895 3.950483 5.711392 1.804812 0.000000 8.504349 4.777569 7.127644 2.131204 6.566555 7.057266 5.146396 6.640462 5.079979 4.176695 4.080621 2.758419 2.850029 5.042173 1.107106 7.316454 6.871642 7.042972 5.583269 7.298522 6.070306 4.694252 2.362392 9.036776 8.001551 5.542759 4.297297 5.897063 1.805076 1.809682 0.000000 1.1218343 0.2838204 0.2395574 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= 176 176 176 176 177 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 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= 7503 NPrTT= 38038 LenC2= 6772 LenP2D= 22390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.26D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.415411203694 -728.470857618812 -0.055446415119 -728.654502632479 -0.183645013666 -728.668232876516 -0.013730244037 -728.682879802671 -0.014646926156 -728.684896459760 -0.002016657089 -728.684930396891 -0.000033937131 -728.684939298708 -0.000008901817 -728.685004842470 -0.000065543762 -728.685005014226 -0.000000171756 -728.685005115914 -0.000000101688 -728.685005253812 -0.000000137899 -728.685005261024 -0.000000007211 -728.685005261191 -0.000000000167 -728.685005261239 -0.000000000048 -728.685005261241 -0.000000000002 -728.685005261 16 7.259883108521e+02 -3.732142797658e+03 1.263703674334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.39036615e-01 5.15265520e-02 6.68222680e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019578721 -0.007966517 -0.013743836 -0.001298069 -0.005696990 0.001152028 0.011895004 0.015425330 -0.016529240 -0.007198982 0.006646316 0.000765920 0.002550717 -0.001256510 -0.010228475 -0.005473856 0.002494580 0.002011985 0.007584412 -0.002509164 -0.005855943 -0.011126024 0.004184097 0.006517602 0.003294857 0.008077265 -0.001454578 0.001042462 0.007877250 -0.000916794 0.014505868 -0.001004458 -0.001542660 0.001486074 -0.012682889 0.001542388 0.001112120 0.007684370 -0.000839292 -0.005556622 -0.016041233 0.003911245 -0.008191853 -0.009421010 0.003695384 -0.000627123 0.000702694 0.006562098 -0.001175783 -0.000929732 0.005714832 -0.004265561 0.003820720 -0.001077153 -0.001162634 -0.005856527 0.003945436 -0.002830332 -0.005923326 0.007107206 -0.000158737 -0.003632661 -0.000009190 0.003297944 0.002401039 -0.001507169 -0.002685239 0.004110050 -0.000088530 0.007493853 -0.004949299 0.010039869 0.000215550 -0.003705765 0.001224745 -0.006221958 -0.000546079 -0.000633232 -0.005782581 -0.000730925 0.002012846 -0.007473570 -0.002902543 0.001463729 -0.004062912 0.007565948 -0.000450492 -0.000145648 0.006371131 -0.006490610 0.001379903 0.008394839 0.003699882 0.019578721 0.006398831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.699809227675 -728.699822549564 -0.000013321889 -728.699822435326 0.000000114238 -728.699822625778 -0.000000190453 -728.699822636608 -0.000000010830 -728.699822638077 -0.000000001469 -728.699822638167 -0.000000000090 -728.699822638158 0.000000000009 -728.699822638 8 7.252211586109e+02 -3.708446509986e+03 1.252356834423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79584 -18.77302 -18.77244 -18.75021 -9.96310 -9.95811 -9.95572 -9.95448 -9.93962 -9.93066 -9.90790 -9.90559 -9.89812 -9.89787 -9.89502 -0.97247 -0.94327 -0.94166 -0.91233 -0.77490 -0.71693 -0.67923 -0.67533 -0.64497 -0.61549 -0.60524 -0.55030 -0.54169 -0.51028 -0.47901 -0.46749 -0.44714 -0.43522 -0.43381 -0.41651 -0.41526 -0.39401 -0.39348 -0.39144 -0.38259 -0.37619 -0.37245 -0.34594 -0.33362 -0.33227 -0.31586 -0.30780 -0.29510 -0.29065 -0.27659 -0.27246 -0.26716 -0.23939 -0.23529 -0.21196 -0.20482 -0.18078 -0.03191 -0.02486 0.02542 0.02978 0.06226 0.06586 0.08696 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85946 0.94513 0.92511 1.00250 1.30689 1.11772 0.27262 0.51424 0.38047 1.13232 0.85942 0.94159 0.90775 1.05068 1.16778 1.21042 0.22530 0.36675 0.43253 1.13236 0.85950 0.94681 0.90688 1.14085 1.14847 1.14610 0.35014 0.42682 0.37994 1.13232 0.85938 0.94254 0.90530 1.06095 1.07184 1.29879 0.28153 0.25964 0.47163 1.17423 0.81415 0.72190 0.69085 0.86371 0.94589 0.87849 0.07939 0.24976 0.13867 1.17453 0.81406 0.74895 0.54867 0.71967 0.89204 0.90758 0.02676 0.14757 0.17996 1.17438 0.81403 0.75191 0.39448 0.89088 0.90704 0.78965 -0.12860 -0.26747 0.16434 1.17441 0.81424 0.74361 0.60241 0.92726 0.82888 0.83123 0.23778 0.08356 0.08701 1.17436 0.81398 0.74767 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-0.000012378 0.000024788 -0.000010841 -0.000017653 -0.000010478 0.000010880 0.000009752 0.000022484 -0.000018648 0.000011644 0.000006776 0.000007085 -0.000020416 -0.000026255 0.000046095 -0.000032549 0.000015628 0.000001174 -0.000016522 -0.000005346 -0.000021981 0.000038598 0.000014042 0.000001373 0.000006009 -0.000014081 0.000011239 0.000016982 0.000010811 -0.000003650 0.000002949 -0.000014137 -0.000014771 -0.000010670 -0.000004440 -0.000009502 0.000012902 -0.000001110 -0.000004303 0.000005306 -0.000002853 -0.000014476 0.000002478 0.000007279 0.000012330 -0.000005934 -0.000010180 0.000000678 -0.000002180 -0.000012336 0.000005879 -0.000001294 -0.000003255 0.000002525 0.000009988 -0.000005963 0.000016939 0.000005592 -0.000008937 0.000000920 -0.000000718 -0.000000700 0.000013683 0.000023982 -0.000016940 -0.000014959 -0.000003689 0.000002047 0.000004150 -0.000007712 0.000004931 0.000005622 -0.000001559 0.000007019 0.000008240 0.000002953 0.000001889 -0.000002847 0.000002137 0.000004441 -0.000003153 0.000000279 0.000006766 -0.000000861 196.11529999999993 AuxInfo=1/0/N:15,14,10,13,5,9,8,7,6,12,11,3,1,4,2/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:31OOOOCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s7;s2s9;s4s11;s10s12;s2;s4;s5;s5;s6;s8;s8;s9;s10;s13;s1;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000117804 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,10,13,5,9,8,7,6,12,11,3,1,4,2/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:31OOOOCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s7;s2s9;s4s11;s10s12;s2;s4;s5;s5;s6;s8;s8;s9;s10;s13;s1;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1765.inp" -scrdir="/scratch/" chk=000117804-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 000117804 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000193 0.000041 0.081362 0.031067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.1687106358 182 424 182 57 57 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,10,13,5,9,8,7,6,12,11,3,1,4,2/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:31OOOOCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s7;s2s9;s4s11;s10s12;s2;s4;s5;s5;s6;s8;s8;s9;s10;s13;s1;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.863795 0.000000 2.833707 7.252295 0.000000 7.930275 2.849319 7.244427 0.000000 2.408664 4.947836 3.033459 5.784965 0.000000 1.491644 5.604383 2.472803 6.508464 1.544696 0.000000 3.798036 3.719586 3.753853 4.265516 1.520442 2.553765 0.000000 2.452485 6.263590 1.464945 6.572673 2.591144 1.542081 3.151341 0.000000 4.621958 2.397572 5.036780 3.709830 2.554932 3.387907 1.417142 4.180505 0.000000 4.682991 4.234196 3.700265 3.771646 2.555972 3.421464 1.415134 3.410687 2.429567 0.000000 5.960445 1.407095 6.015189 2.415449 3.862362 4.633825 2.472082 5.161032 1.410447 2.830848 0.000000 6.556894 2.504389 5.969459 1.408131 4.379783 5.159890 2.859637 5.311850 2.451036 2.456374 1.429944 0.000000 6.005100 3.769391 4.933962 2.494638 3.857375 4.653410 2.460246 4.547575 2.809312 1.413177 2.453013 1.414794 0.000000 8.158301 1.477503 8.472805 2.929383 6.097956 6.936371 4.823163 7.596407 3.586734 5.153266 2.469465 3.108868 4.455572 0.000000 8.752445 4.311198 7.612334 1.464640 6.638694 7.324033 5.149539 7.120193 4.903175 4.291284 3.749163 2.454272 2.879721 4.294488 0.000000 2.553220 4.979476 3.970084 6.263119 1.104861 2.147218 2.175150 3.506524 2.719687 3.414523 4.108954 4.890050 4.598754 6.062189 7.262729 0.000000 2.615512 5.802451 2.655174 6.283881 1.105009 2.156100 2.169650 2.792467 3.420220 2.702122 4.610435 4.886233 4.096167 6.841769 6.965858 1.782558 0.000000 2.147419 5.104532 3.427101 6.345485 2.185828 1.110646 2.797088 2.182201 3.168760 3.831471 4.352497 5.077866 4.855317 6.514452 7.290843 2.504658 3.081148 0.000000 3.423446 5.672877 2.066573 5.660506 2.845971 2.195336 2.831263 1.101831 3.793298 2.780223 4.526796 4.481766 3.702130 6.971072 6.121312 3.863722 3.132450 2.574964 0.000000 2.747177 6.908281 2.130377 7.320178 3.538617 2.181874 4.126579 1.113588 4.984316 4.434523 5.927150 6.131478 5.462926 8.305930 7.862415 4.318116 3.813927 2.473968 1.798063 0.000000 4.503024 2.557700 5.517198 4.559147 2.784123 3.473077 2.192525 4.563736 1.095987 3.435026 2.144831 3.427927 3.904743 3.758189 5.853655 2.548482 3.774589 3.044421 4.380650 5.247980 0.000000 4.584548 5.330215 3.052823 4.664819 2.759083 3.502595 2.174161 3.188476 3.425412 1.096276 3.927112 3.445810 2.176075 6.226569 4.937541 3.736853 2.493758 4.168724 2.668950 4.246412 4.348564 0.000000 6.774731 4.675894 5.296060 2.766111 4.723083 5.456669 3.442773 5.106130 3.903476 2.168255 3.450113 2.181485 1.094279 5.193704 2.554343 5.539257 4.785703 5.747301 4.197142 5.993720 4.998997 2.489914 0.000000 0.991431 7.349779 3.293331 8.514174 3.270876 2.044707 4.543155 2.744928 5.241877 5.429595 6.542023 7.180814 6.691716 8.708238 9.348578 3.387925 3.574794 2.334875 3.758266 2.627007 5.041287 5.356113 7.457922 0.000000 2.292783 7.710716 0.995322 7.958056 3.080478 2.488198 4.140655 1.984376 5.398080 4.322535 6.520957 6.627773 5.650266 8.935413 8.418105 3.814048 2.602097 3.514934 2.859780 2.477440 5.724392 3.714160 6.090099 2.769605 0.000000 8.126701 2.132369 8.523369 3.424747 5.973085 7.008601 4.784831 7.777947 3.641861 5.151982 2.760309 3.403471 4.578841 1.107633 4.710246 5.827608 6.619607 6.705862 7.236172 8.579364 3.774743 6.177063 5.324705 8.763149 8.910844 0.000000 8.740840 2.137501 8.719403 2.261642 6.605794 7.433212 5.204002 7.900056 4.128693 5.243424 2.804640 2.920306 4.282363 1.101996 3.460274 6.723744 7.270931 7.072096 7.153600 8.620648 4.527268 6.275197 4.822717 9.304749 9.277997 1.809974 0.000000 8.752652 2.056023 9.287155 3.849567 6.845187 7.577100 5.666078 8.311911 4.331642 6.126212 3.340327 4.110238 5.480297 1.100835 5.180389 6.711166 7.668087 7.029801 7.726206 8.937740 4.277564 7.213818 6.233206 9.227508 9.716642 1.806545 1.812420 0.000000 9.747366 4.729979 8.673500 2.047829 7.641262 8.303236 6.134468 8.122550 5.734243 5.360148 4.461513 3.331203 3.952842 4.465151 1.100067 8.213155 8.018404 8.188784 7.109733 8.816294 6.603911 6.034865 3.648192 10.314404 9.485020 4.970429 3.467883 5.203945 0.000000 8.882943 4.861027 7.623627 2.135281 6.677459 7.523917 5.237295 7.326534 5.167826 4.240695 4.144383 2.795662 2.879538 4.737226 1.107481 7.300510 6.847381 7.637034 6.378560 8.166474 6.163077 4.750045 2.338471 9.563927 8.399434 4.910896 3.950483 5.711392 1.804811 0.000000 8.504348 4.777569 7.127643 2.131203 6.566555 7.057265 5.146396 6.640461 5.079979 4.176695 4.080621 2.758419 2.850028 5.042173 1.107106 7.316454 6.871642 7.042971 5.583269 7.298521 6.070306 4.694251 2.362392 9.036775 8.001550 5.542760 4.297296 5.897063 1.805076 1.809682 0.000000 C11H16O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,10,13,5,9,8,7,6,12,11,3,1,4,2/CRV:3.3,4.3,6.3,8.3,10.3,11.3/rA:31OOOOCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s3s6;s7;s7;s2s9;s4s11;s10s12;s2;s4;s5;s5;s6;s8;s8;s9;s10;s13;s1;s3;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1218343 0.2838204 0.2395574 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= 7503 NPrTT= 38038 LenC2= 6772 LenP2D= 22390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.26D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.449821898157 -728.497163346699 -0.047341448542 -728.671400457494 -0.174237110796 -728.689492317547 -0.018091860052 -728.697783851728 -0.008291534181 -728.699782093931 -0.001998242203 -728.699806677173 -0.000024583243 -728.699811809671 -0.000005132498 -728.699855687380 -0.000043877709 -728.699855874288 -0.000000186908 -728.699855918064 -0.000000043776 -728.699855993834 -0.000000075770 -728.699855999419 -0.000000005585 -728.699855999842 -0.000000000423 -728.699855999858 -0.000000000015 -728.699855999884 -0.000000000026 -728.699856000 16 7.252209193059e+02 -3.708446191141e+03 1.252356705200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742811. 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= 16653 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= 7.42D-15 1.04D-09 XBig12= 2.85D+02 8.32D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 9.46D+01 1.53D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 3.79D-01 4.74D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 1.36D-04 9.77D-04. 54 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 1.09D-08 1.05D-05. 3 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 1.23D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 5.43D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.833 -4.731 136.449 -10.326 -4.900 88.588 294.963 -4.524 256.015 -36.626 -22.137 147.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1459.600S Tue Oct 3 16:09:53 2017 -18.79585 -18.77303 -18.77244 -18.75021 -9.96311 -9.95811 -9.95573 -9.95448 -9.93962 -9.93066 -9.90791 -9.90560 -9.89812 -9.89788 -9.89502 -0.97248 -0.94327 -0.94166 -0.91233 -0.77491 -0.71693 -0.67923 -0.67533 -0.64497 -0.61549 -0.60524 -0.55030 -0.54170 -0.51028 -0.47901 -0.46750 -0.44714 -0.43522 -0.43381 -0.41652 -0.41526 -0.39401 -0.39348 -0.39145 -0.38259 -0.37619 -0.37244 -0.34594 -0.33361 -0.33227 -0.31586 -0.30780 -0.29510 -0.29065 -0.27659 -0.27246 -0.26717 -0.23939 -0.23529 -0.21196 -0.20481 -0.18077 -0.03191 -0.02486 0.02542 0.02977 0.06226 0.06587 0.08695 0.09110 0.10442 0.10541 0.11895 0.12849 0.13325 0.13624 0.14903 0.15383 0.16032 0.16458 0.16642 0.16777 0.17821 0.18342 0.18885 0.19019 0.19598 0.20718 0.21101 0.21791 0.22358 0.23494 0.24948 0.26665 0.27785 0.28596 0.29398 0.30566 0.31243 0.31946 0.32305 0.32901 0.33591 0.34174 0.34834 0.36193 0.37147 0.38811 0.39145 0.40027 0.40503 0.41069 0.41662 0.42340 0.44197 0.44767 0.44872 0.48094 0.51165 0.52775 0.53846 0.54959 0.56885 0.58753 0.59801 0.63413 0.64156 0.64818 0.66693 0.70080 0.72400 0.74165 0.75161 0.77056 0.78969 0.80620 0.82434 0.84573 0.86434 0.87130 0.89350 0.90552 0.90835 0.92538 0.94979 0.97117 0.98189 1.00346 1.01420 1.02861 1.05672 1.05916 1.06966 1.07897 1.09111 1.09517 1.10039 1.12548 1.14153 1.15792 1.16959 1.19355 1.21405 1.26901 1.29731 1.33397 1.36656 1.46220 1.62704 1.69878 1.74963 1.79366 22.29820 22.47412 22.51140 22.52864 22.54611 22.58734 22.61075 22.65087 22.67596 22.71936 22.79529 41.47691 41.49693 41.55891 41.56616 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 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.456542 -0.294534 -0.437871 -0.283932 -0.556921 -0.159802 0.509342 -0.330456 -0.539337 -0.433052 0.219182 0.213046 -0.344901 -0.522094 -0.535824 0.233168 0.230701 0.219531 0.239051 0.190598 0.258763 0.263454 0.238687 0.345268 0.348257 0.210115 0.257821 0.227810 0.242796 0.221009 0.226667 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 O O O O C C C C C C C C C C C -0.111274 -0.294534 -0.089613 -0.283932 -0.093052 0.059729 0.509342 0.099194 -0.280574 -0.169598 0.219182 0.213046 -0.106214 0.173652 0.154649 0.00000 -5.19145885e-01 1.48713449e-01 2.88816745e-01 1.83832957e+02 -4.73101078e+00 1.36448785e+02 -1.03263946e+01 -4.89972545e+00 8.85880906e+01 -14.2365 -0.0009 -0.0005 -0.0005 5.1066 6.4307 28.6725 36.0944 53.5229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9384 36.0301 53.4285 66.8656 101.5598 120.5080 133.1469 163.1461 193.3204 212.2006 220.9639 247.8228 274.9732 285.6648 311.4771 322.5235 346.1824 376.3748 412.6349 454.1927 483.2457 518.2854 538.7526 587.0368 628.7971 640.7330 712.1266 728.9015 739.2562 794.9289 816.6950 874.8123 896.1574 899.8842 933.1547 942.3781 981.4705 986.9640 996.7982 1035.6832 1060.8528 1111.0732 1111.4793 1112.0594 1143.7010 1151.2738 1158.1183 1168.8436 1173.7434 1207.0200 1218.5286 1254.4866 1271.5829 1295.6408 1310.4164 1335.3786 1375.1010 1379.2174 1384.0424 1404.4075 1431.9827 1441.3696 1455.8542 1465.2051 1467.0708 1468.9188 1473.8336 1481.8347 1496.6363 1580.3413 1615.7694 2930.4956 2960.8213 2972.5126 2980.5842 3012.7293 3049.8014 3074.3509 3079.3742 3080.4071 3123.1464 3124.4326 3131.9187 3141.8206 3160.3588 3496.6421 3556.4594 4.4761 5.5106 3.7616 2.1547 4.2847 4.8416 1.6874 2.0165 3.3582 3.0509 3.5900 1.3408 3.5260 2.7870 1.2937 3.3756 3.2195 2.9136 3.1131 4.2686 3.6726 2.0341 1.6487 4.4646 3.7650 4.0665 5.4768 3.7290 4.5761 2.2383 1.7176 3.0239 2.2847 2.1703 2.0178 1.5678 3.6318 4.9166 3.4675 1.7781 2.0758 1.7885 1.3797 1.3765 1.4724 1.1736 1.3319 1.1642 1.4868 1.8386 1.3961 2.6928 1.6059 1.3270 1.5212 1.3981 2.0305 2.2623 1.4664 2.0880 1.2377 1.3818 1.0744 1.0508 1.0979 1.0851 1.1047 1.0533 2.5710 7.3040 6.6912 1.0711 1.0326 1.0348 1.0858 1.0595 1.1040 1.1026 1.0914 1.0969 1.0996 1.1044 1.0892 1.0915 1.0945 1.0647 1.0662 0.0021 0.0042 0.0063 0.0057 0.0260 0.0414 0.0176 0.0316 0.0739 0.0809 0.1033 0.0485 0.1571 0.1340 0.0740 0.2069 0.2273 0.2432 0.3123 0.5188 0.5053 0.3219 0.2819 0.9065 0.8771 0.9836 1.6364 1.1673 1.4734 0.8334 0.6750 1.3635 1.0810 1.0355 1.0352 0.8203 2.0612 2.8218 2.0300 1.1237 1.3764 1.3008 1.0042 1.0030 1.1347 0.9165 1.0525 0.9371 1.2068 1.5782 1.2213 2.4968 1.5299 1.3125 1.5390 1.4689 2.2622 2.5355 1.6551 2.4264 1.4953 1.6914 1.3417 1.3291 1.3923 1.3795 1.4138 1.3627 3.3929 10.7477 10.2923 5.4193 5.3337 5.3872 5.6833 5.6658 6.0503 6.1402 6.0978 6.1326 6.3192 6.3519 6.2945 6.3481 6.4410 7.6697 7.9454 3.1139 3.1753 5.5303 4.5464 4.5654 9.6993 2.9570 4.8743 5.3654 9.2547 2.9019 0.1482 3.9853 7.4688 81.1888 2.4188 7.1952 3.0313 11.4050 8.1120 0.7838 73.7724 155.9849 4.7807 26.0027 7.1741 16.2309 3.1935 4.1765 11.4111 36.9229 38.3542 16.1917 29.6182 19.7608 10.7328 40.4933 54.2412 51.0354 38.9918 18.8870 58.4455 25.2508 11.0448 24.4226 29.7617 36.4528 14.6794 8.0142 63.1702 11.5240 156.1636 40.4949 10.6354 11.7643 5.9777 2.3935 32.8637 19.7447 11.0536 0.3081 23.7975 13.5392 13.5704 11.6115 14.0944 70.7301 20.7854 123.6864 21.4155 10.4885 85.4914 67.2735 87.7830 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