Gaussian 09 GINC-KIMIK2026 CBGUSER 000242543 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,14,13,10,9,7,8,11,12,16,4,5,6,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s4;;s7s9;s1s5s8;s2s6s8;s7;s9;s13s14;s3s5s6;s9;s10;s13;s14;s5;s6;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22159.inp" -scrdir="/scratch/" chk=000242543.chk nprocshared=4 mem=7GB #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 000242543 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 13 13 14 14 15 17 17 17 11 12 16 7 8 11 16 21 12 16 22 10 13 11 12 10 14 17 18 15 19 15 20 23 24 25 26 1.2014 1.2081 1.2093 1.4188 1.2797 1.4304 1.4191 1.0337 1.4199 1.4262 1.0331 1.4036 1.4127 1.5196 1.5131 1.4038 1.4034 1.4927 1.0939 1.3935 1.0904 1.399 1.0893 1.0907 1.1008 1.1008 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 11 16 12 12 16 4 4 10 4 4 11 10 10 14 7 7 9 1 1 5 2 2 6 7 7 15 9 9 15 13 13 14 3 3 5 9 9 9 24 24 25 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 8 16 21 21 16 22 22 10 13 13 11 12 12 14 17 17 9 18 18 5 8 8 6 8 8 15 19 19 15 20 20 14 23 23 5 6 6 24 25 26 25 26 26 129.8775 125.9673 117.485 116.4733 125.4463 117.9057 116.5561 124.2493 114.924 120.6405 114.3095 129.1697 116.4443 119.6275 119.5824 120.79 119.6718 120.5418 119.7861 118.895 127.0712 114.0196 119.0678 125.9464 114.9575 119.045 120.0958 120.8591 120.368 119.9929 119.6387 120.6331 119.6664 119.6988 122.7145 121.8739 115.3744 111.663 110.9753 112.9303 106.9223 106.9251 107.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 16 16 21 21 11 11 21 21 16 16 22 22 12 12 22 22 4 4 13 13 4 4 10 10 4 4 12 12 4 4 11 11 14 14 17 17 10 10 17 17 10 10 10 14 14 14 7 7 19 19 9 9 20 20 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 7 7 8 8 11 11 11 11 16 16 16 16 12 12 12 12 16 16 16 16 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 10 13 11 12 1 8 1 8 3 6 3 6 2 8 2 8 3 5 3 5 9 18 9 18 15 19 15 19 1 5 1 5 2 6 2 6 7 18 7 18 15 20 15 20 24 25 26 24 25 26 14 23 14 23 13 23 13 23 42.8194 -142.1275 178.3482 1.6811 168.2314 -13.0386 -8.5085 170.2214 177.3792 -4.8027 -5.8516 171.9665 -169.1433 12.6768 7.2381 -170.9419 -177.0744 5.0873 6.5006 -171.3377 175.3342 -4.4576 0.5491 -179.2427 -176.5784 3.4211 -1.3306 178.6689 31.9265 -146.6799 -150.959 30.4346 -31.871 146.164 151.5214 -30.4437 0.4177 -179.7889 -179.4735 0.3199 -0.5988 179.6402 179.2911 -0.4699 -46.8031 72.3862 -167.3441 133.307 -107.5037 12.766 1.1513 -179.3196 -178.8481 0.681 -0.1976 -179.7266 179.5642 0.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6451 LenP2D= 21663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.97D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00278 0.00687 0.01148 0.01333 0.01370 0.01391 0.01663 0.01743 0.01903 0.02045 0.02127 0.02137 0.02186 0.02207 0.02283 0.03332 0.03600 0.03923 0.04194 0.04410 0.06588 0.07272 0.09874 0.15118 0.15770 0.15869 0.15986 0.16001 0.16012 0.16035 0.16292 0.17331 0.21608 0.21980 0.23245 0.23458 0.23663 0.24174 0.24548 0.24990 0.25005 0.25782 0.28890 0.29774 0.30409 0.33095 0.33550 0.34006 0.34344 0.34734 0.34778 0.34871 0.35504 0.38404 0.38976 0.39958 0.40730 0.41158 0.41702 0.41906 0.42268 0.42776 0.44340 0.46048 0.46956 0.60551 0.65974 0.84538 0.93105 1.01530 1.41578 RFO step: Lambda=-3.04139139D-08. 1 2 3 0.00203361 0.00000653 0.00000000 0.00000633 0.00000053 0.00000053 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 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 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 2.36990 2.39087 2.37455 2.63326 2.47305 2.68119 2.64312 1.93696 2.66221 2.66033 1.93817 2.71300 2.71052 2.88682 2.85854 2.66627 2.69103 2.87023 2.06458 2.65453 2.06714 2.67295 2.07373 2.06885 2.08338 2.09081 2.08963 2.42756 2.23265 2.02695 2.02359 2.24062 2.02663 2.01594 2.24660 1.96116 2.07542 1.97698 2.25099 2.05521 2.07703 2.10786 2.09829 2.10620 2.07182 2.10516 2.08442 2.17487 2.02390 2.06767 2.18901 2.02651 2.10226 2.04621 2.13472 2.11511 2.08011 2.08796 2.09033 2.09693 2.09592 2.15754 2.13816 1.98749 1.94454 1.93931 1.94286 1.88031 1.88388 1.86976 0.00686 -3.13660 -3.13791 0.00474 -3.14038 0.00200 0.00052 -3.14028 3.14118 -0.00029 0.00027 -3.14119 -3.14083 0.00136 -0.00011 -3.14111 3.14015 -0.00157 -0.00058 3.14089 3.13793 -0.00392 -0.00169 3.13965 -3.14050 0.00131 -0.00057 3.14123 -0.00028 3.14048 3.14039 -0.00204 0.00012 3.14107 -3.14038 0.00057 0.00307 -3.13827 -3.13464 0.00721 -0.00225 3.13917 3.13548 -0.00628 -0.08840 2.00850 -2.19225 3.05712 -1.12916 0.95327 0.00139 -3.14004 -3.14042 0.00132 0.00002 3.14146 -3.14140 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00005 -0.00006 0.00010 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00022 0.00016 -0.00020 0.00020 -0.00002 0.00047 0.00035 0.00025 0.00034 0.00024 0.00030 0.00001 0.00007 -0.00005 -0.00033 0.00018 -0.00010 0.00029 0.00025 0.00013 0.00009 -0.00025 0.00002 -0.00009 0.00019 -0.00003 -0.00021 0.00009 -0.00008 -0.00022 0.00004 -0.00033 -0.00006 0.00016 0.00010 0.00008 0.00002 -0.00039 -0.00035 -0.00030 -0.00026 0.00022 0.00040 0.00059 0.00077 -0.00031 -0.00025 -0.00068 -0.00062 -0.00725 -0.00760 -0.00766 -0.00688 -0.00723 -0.00729 0.00025 0.00033 -0.00003 0.00005 0.00008 -0.00001 0.00002 -0.00007 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00047 -0.00037 -0.00002 -0.00011 -0.00018 -0.00021 0.00004 0.00001 0.00011 0.00034 -0.00011 0.00011 -0.00026 -0.00026 -0.00013 -0.00013 0.00014 -0.00008 0.00002 -0.00021 -0.00012 0.00004 -0.00021 -0.00006 0.00020 0.00003 0.00028 0.00011 -0.00027 -0.00024 -0.00019 -0.00016 0.00046 0.00046 0.00037 0.00036 0.00004 -0.00012 0.00015 -0.00001 0.00008 0.00001 -0.00003 -0.00010 0.00060 0.00059 0.00064 0.00071 0.00070 0.00075 -0.00017 -0.00016 0.00000 0.00001 -0.00001 -0.00002 0.00006 0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00006 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00020 0.00019 -0.00018 0.00018 0.00000 0.00001 -0.00002 0.00023 0.00023 0.00006 0.00009 0.00005 0.00008 0.00006 0.00001 0.00007 0.00002 0.00003 0.00000 -0.00001 -0.00004 -0.00011 -0.00006 -0.00007 -0.00002 -0.00015 -0.00017 -0.00012 -0.00014 -0.00003 0.00008 -0.00005 0.00005 -0.00011 -0.00014 -0.00011 -0.00014 0.00007 0.00011 0.00007 0.00010 0.00026 0.00028 0.00073 0.00076 -0.00023 -0.00024 -0.00070 -0.00072 -0.00665 -0.00701 -0.00702 -0.00617 -0.00652 -0.00654 0.00008 0.00017 -0.00003 0.00006 0.00006 -0.00003 0.00007 -0.00002 2.36991 2.39087 2.37456 2.63325 2.47302 2.68118 2.64312 1.93696 2.66220 2.66033 1.93817 2.71299 2.71051 2.88682 2.85857 2.66629 2.69102 2.87023 2.06459 2.65453 2.06714 2.67296 2.07373 2.06885 2.08337 2.09088 2.08957 2.42761 2.23264 2.02696 2.02358 2.24061 2.02665 2.01592 2.24657 1.96118 2.07543 1.97701 2.25097 2.05521 2.07703 2.10783 2.09831 2.10620 2.07183 2.10515 2.08442 2.17487 2.02390 2.06769 2.18899 2.02651 2.10226 2.04623 2.13470 2.11511 2.08011 2.08797 2.09034 2.09693 2.09592 2.15753 2.13815 1.98750 1.94456 1.93911 1.94305 1.88012 1.88406 1.86975 0.00687 -3.13662 -3.13768 0.00497 -3.14032 0.00209 0.00057 -3.14020 3.14123 -0.00028 0.00034 -3.14118 -3.14080 0.00136 -0.00011 -3.14115 3.14004 -0.00163 -0.00065 3.14087 3.13778 -0.00409 -0.00181 3.13951 -3.14053 0.00138 -0.00063 3.14129 -0.00039 3.14033 3.14028 -0.00218 0.00019 3.14118 -3.14031 0.00068 0.00333 -3.13799 -3.13391 0.00796 -0.00248 3.13893 3.13477 -0.00700 -0.09505 2.00149 -2.19927 3.05096 -1.13569 0.94673 0.00148 -3.13987 -3.14045 0.00138 0.00008 3.14143 -3.14133 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.011192 0.002034 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.105665e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 13 13 14 14 15 17 17 17 11 12 16 7 8 11 16 21 12 16 22 10 13 11 12 10 14 17 18 15 19 15 20 23 24 25 26 1.2541 1.2652 1.2566 1.3935 1.3087 1.4188 1.3987 1.025 1.4088 1.4078 1.0256 1.4357 1.4343 1.5276 1.5127 1.4109 1.424 1.5189 1.0925 1.4047 1.0939 1.4145 1.0974 1.0948 1.1025 1.1064 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 11 16 12 12 16 4 4 10 4 4 11 10 10 14 7 7 9 1 1 5 2 2 6 7 7 15 9 9 15 13 13 14 3 3 5 9 9 9 24 24 25 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 8 16 21 21 16 22 22 10 13 13 11 12 12 14 17 17 9 18 18 5 8 8 6 8 8 15 19 19 15 20 20 14 23 23 5 6 6 24 25 26 25 26 26 139.0887 127.9212 116.1358 115.943 128.378 116.1171 115.5049 128.7206 112.3663 118.913 113.2727 128.9725 117.7548 119.0051 120.7716 120.2229 120.6764 118.7068 120.6168 119.4284 124.6109 115.9607 118.4685 125.4212 116.1103 120.4508 117.239 122.3102 121.1872 119.1815 119.6314 119.7672 120.1453 120.0875 123.6178 122.5074 113.8749 111.414 111.1144 111.3177 107.7335 107.9382 107.1291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 16 16 21 21 11 11 21 21 16 16 22 22 12 12 22 22 4 4 13 13 4 4 10 10 4 4 12 12 4 4 11 11 14 14 17 17 10 10 17 17 10 10 10 14 14 14 7 7 19 19 9 9 20 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 7 7 8 8 11 11 11 11 16 16 16 16 12 12 12 12 16 16 16 16 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 10 13 11 12 1 8 1 8 3 6 3 6 2 8 2 8 3 5 3 5 9 18 9 18 15 19 15 19 1 5 1 5 2 6 2 6 7 18 7 18 15 20 15 20 24 25 26 24 25 26 14 23 14 23 13 23 13 0.3931 -179.7139 -179.7888 0.2714 -179.9306 0.1148 0.0299 -179.9247 179.9761 -0.0166 0.0155 -179.9772 -179.9562 0.0778 -0.0062 -179.9721 179.9173 -0.0899 -0.033 179.9598 179.7899 -0.2244 -0.097 179.8887 -179.9375 0.0748 -0.0329 179.9794 -0.0158 179.9362 179.9313 -0.1167 0.0069 179.9702 -179.9305 0.0327 0.1759 -179.8095 -179.6016 0.413 -0.129 179.8614 179.6497 -0.3598 -5.0649 115.0785 -125.6069 175.1603 -64.6963 54.6183 0.0799 -179.9112 -179.9331 0.0759 0.0013 179.9924 -179.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:17,15,14,13,10,9,7,8,11,12,16,4,5,6,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s4;;s7s9;s1s5s8;s2s6s8;s7;s9;s13s14;s3s5s6;s9;s10;s13;s14;s5;s6;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690846 0.000000 4.575086 4.571263 0.000000 2.838629 3.078513 5.276737 0.000000 2.269393 4.051292 2.308980 3.538841 0.000000 4.054630 2.267726 2.306074 3.645944 2.404737 0.000000 4.235859 3.205527 6.309277 1.418791 4.836833 4.418244 0.000000 2.440028 2.428012 4.106614 1.279681 2.474843 2.473657 2.445135 0.000000 6.485050 3.943351 8.074203 3.755988 6.946050 5.892205 2.427276 4.503251 0.000000 5.152491 2.822875 6.818524 2.494911 5.586793 4.661580 1.403600 3.132899 1.403830 0.000000 1.201408 3.681272 3.635013 2.355406 1.430386 2.875228 3.747220 1.519629 5.947774 4.576742 0.000000 3.679424 1.208090 3.620448 2.524522 2.862639 1.419944 3.146365 1.513136 4.572819 3.287663 2.578145 0.000000 4.978471 4.500825 7.201470 2.387051 5.709844 5.510626 1.412704 3.553438 2.818552 2.446828 4.641705 4.376749 0.000000 6.985888 5.032680 8.771802 4.206206 7.566819 6.731302 2.792472 5.175214 1.403436 2.426589 6.537498 5.474136 2.426028 0.000000 6.338665 5.255008 8.380864 3.672828 7.030066 6.563727 2.418480 4.789615 2.431448 2.804747 5.984933 5.389033 1.393493 1.398976 0.000000 3.589117 3.592540 1.209298 4.102530 1.419143 1.426216 5.166357 2.906551 6.986266 5.690511 2.538585 2.529675 6.120382 7.701971 7.321957 0.000000 7.587007 4.417537 8.874098 4.997055 7.934909 6.595570 3.791933 5.545439 1.492669 2.503547 7.007089 5.319045 4.311144 2.518409 3.802730 7.828733 0.000000 5.051309 2.140122 6.444202 2.768785 5.329231 4.205722 2.174168 2.995796 2.166308 1.093850 4.407960 2.824264 3.440094 3.417712 3.898595 5.328576 2.706679 0.000000 4.717615 5.131281 7.139381 2.581138 5.546256 5.739825 2.174723 3.726137 3.908784 3.432310 4.514875 4.766647 1.090357 3.418109 2.165501 6.108787 5.401289 4.338211 0.000000 8.066463 5.954306 9.780427 5.294838 8.642384 7.720726 3.881737 6.255505 2.164389 3.414895 7.626383 6.483609 3.408027 1.089283 2.156589 8.733714 2.733150 4.318664 4.312202 0.000000 2.495873 5.074980 2.537109 4.366055 1.033656 3.329195 5.717320 3.414212 7.906218 6.546166 2.116407 3.893061 6.491673 8.471366 7.847241 2.095293 8.928282 6.312138 6.201634 9.551273 0.000000 5.075770 2.497586 2.531175 4.518013 3.327501 1.033128 5.100124 3.413302 6.254429 5.143519 3.904270 2.111100 6.190905 7.151188 7.118496 2.102128 6.785445 4.614826 6.504331 8.073763 4.162629 0.000000 7.057181 6.286357 9.154106 4.538844 7.799220 7.461844 3.409434 5.686566 3.416788 3.895382 6.776276 6.357136 2.153095 2.158367 1.090654 8.135202 4.675152 4.989225 2.492640 2.478012 8.555818 8.023488 0.000000 7.645237 3.885063 8.395356 5.153085 7.706558 6.098977 4.100147 5.456609 2.157042 2.746984 6.935205 4.934406 4.831117 3.323096 4.506220 7.421877 1.100769 2.612518 5.902682 3.614038 8.726340 6.143201 5.429322 0.000000 7.669307 4.812138 9.310566 5.285671 8.226326 7.029754 4.199570 5.835724 2.148523 2.905614 7.209728 5.699981 4.808614 3.168920 4.384887 8.224196 1.100788 2.913185 5.873867 3.369530 9.191694 7.272341 5.256382 1.768848 0.000000 8.566631 5.373728 9.770542 5.890372 8.896874 7.509733 4.590404 6.506896 2.170225 3.427958 7.984428 6.277969 4.848824 2.657297 4.050068 8.755441 1.097733 3.766571 5.921908 2.419911 9.892043 7.647647 4.733818 1.766427 1.768415 0.000000 1.0076437 0.2584299 0.2262641 -14.04616 -10.07290 -10.05177 -10.04201 -9.99354 -9.95971 -9.92619 -9.91783 -9.91725 -9.91633 -9.91368 -9.89598 -1.03781 -1.02469 -1.01769 -0.90442 -0.89626 -0.85944 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182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78837 -18.77922 -18.77885 -14.07271 -14.06726 -14.04616 -10.07290 -10.05177 -10.04201 -9.99354 -9.95971 -9.92619 -9.91783 -9.91725 -9.91633 -9.91368 -9.89598 -1.03781 -1.02469 -1.01769 -0.90442 -0.89626 -0.85944 -0.80013 -0.72966 -0.70868 -0.66940 -0.63607 -0.62516 -0.61393 -0.58606 -0.55480 -0.53639 -0.51555 -0.48620 -0.46972 -0.45995 -0.45008 -0.43242 -0.42071 -0.40806 -0.40309 -0.39983 -0.39336 -0.38873 -0.38525 -0.37870 -0.35594 -0.34928 -0.33181 -0.31858 -0.31379 -0.28317 -0.27775 -0.27237 -0.26789 -0.26214 -0.23883 -0.23054 -0.21072 -0.14108 -0.05994 -0.05460 -0.04671 -0.02870 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13246 0.85919 0.97865 0.83144 1.31484 1.08600 1.00411 0.41380 0.18068 0.33640 1.13244 0.85920 0.97298 0.84617 1.16598 1.22281 1.02271 0.29919 0.36344 0.30744 1.13245 0.85923 0.97520 0.82681 1.11519 1.23451 1.06160 0.26117 0.35931 0.36127 1.15968 0.83030 0.88487 0.74452 0.95790 1.10167 0.88219 -0.11433 0.28145 0.23033 1.15922 0.83107 0.83264 0.72795 0.99897 0.96188 1.14658 0.20752 0.08918 0.46151 1.15922 0.83105 0.83202 0.73109 0.97969 1.00025 1.12808 0.08832 0.24741 0.41398 1.17435 0.81404 0.76661 0.35219 0.83096 0.83504 0.93210 0.00071 0.13407 -0.06867 1.17433 0.81407 0.76480 0.45217 0.89798 0.87931 0.82139 0.01336 0.14864 0.19076 1.17439 0.81398 0.76075 0.36522 0.91221 0.78710 0.89376 -0.20762 0.13887 -0.11242 1.17435 0.81388 0.75528 0.56545 0.92707 0.77796 0.92561 0.06193 0.19418 0.23564 1.17451 0.81394 0.79532 0.23708 0.88172 0.87894 0.74625 0.12203 0.05072 0.15131 1.17449 0.81396 0.79817 0.21000 0.83163 0.89217 0.79163 0.03792 0.13119 0.11929 1.17437 0.81402 0.75545 0.55360 0.91446 0.80009 0.90702 0.07535 0.21678 0.17164 1.17438 0.81402 0.75552 0.55118 0.93467 0.79235 0.89372 0.20968 0.21076 0.10180 1.17438 0.81412 0.75709 0.50224 0.91665 0.79313 0.91392 -0.00345 0.18628 0.12870 1.17444 0.81446 0.79666 0.12277 0.86223 0.86170 0.79335 0.09264 0.14507 0.14522 1.17415 0.81430 0.72377 0.72931 0.92536 0.91977 0.90748 0.22540 0.21220 0.19218 0.50699 0.20293 0.51358 0.22008 0.51873 0.23686 0.47640 0.15506 0.47607 0.15877 0.51773 0.24582 0.50945 0.24982 0.50929 0.25045 0.51321 0.26143 2.7389 -1.7354 0.0764 3.2433 -91.5061 -107.6128 -92.4466 -2.9997 2.6735 2.9909 5.6824 -10.4243 4.7419 -2.9997 2.6735 2.9909 99.8149 -22.0677 23.3320 12.5546 34.7955 1.7352 8.0378 15.2806 2.0198 -2.9421 -4743.5439 -880.0831 -570.8020 -377.9510 39.5913 15.6376 -147.5277 5.6617 -148.9318 -1035.2643 -829.3373 -234.6718 19.6358 12.8708 -2.6822 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 0 222.1359999999999 AuxInfo=1/0/N:17,15,14,13,10,9,7,8,11,12,16,4,5,6,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s4;;s7s9;s1s5s8;s2s6s8;s7;s9;s13s14;s3s5s6;s9;s10;s13;s14;s5;s6;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.906639 0.000000 4.649559 4.632715 0.000000 2.762278 3.069083 5.515742 0.000000 2.309616 4.113593 2.341228 3.639547 0.000000 4.096053 2.298827 2.337115 3.734453 2.352032 0.000000 4.085958 3.321719 6.704157 1.393460 4.988304 4.686848 0.000000 2.466335 2.471305 4.215948 1.308682 2.498873 2.479633 2.531926 0.000000 6.547890 4.165463 8.504863 3.802191 7.168851 6.236976 2.473607 4.678012 0.000000 5.310002 2.918362 7.107535 2.550609 5.770523 4.863886 1.435660 3.291038 1.410929 0.000000 1.254099 3.797927 3.672771 2.371947 1.418822 2.845411 3.762529 1.527640 6.096677 4.747317 0.000000 3.780239 1.265193 3.664863 2.547741 2.853869 1.408779 3.323609 1.512677 4.847177 3.462392 2.602714 0.000000 4.503854 4.756023 7.865123 2.349509 5.924262 5.997287 1.434344 3.652714 2.849290 2.471773 4.563410 4.683235 0.000000 6.784182 5.359066 9.417721 4.217663 7.817529 7.246786 2.833905 5.338802 1.424032 2.442758 6.589416 5.838029 2.438621 0.000000 5.905212 5.603244 9.141119 3.662185 7.286100 7.150065 2.464309 4.931864 2.472786 2.840736 5.947090 5.776560 1.404718 1.414465 0.000000 3.633118 3.638426 1.256559 4.259513 1.398679 1.407784 5.455254 2.959506 7.324922 5.918546 2.531519 2.535569 6.608767 8.190725 7.886591 0.000000 7.857119 4.624253 9.216311 5.096138 8.185253 6.884247 3.870336 5.766498 1.518859 2.547635 7.261598 5.584679 4.368002 2.551913 3.859422 8.120122 0.000000 5.449552 1.989783 6.470511 2.835009 5.454773 4.152536 2.182092 3.131112 2.180476 1.092530 4.658194 2.820236 3.456034 3.441100 3.933111 5.354344 2.768572 0.000000 3.946253 5.343513 7.835708 2.485444 5.710014 6.211513 2.165686 3.745044 3.942407 3.447036 4.295311 5.020669 1.093882 3.446381 2.193727 6.597269 5.461239 4.336233 0.000000 7.854880 6.314884 10.485443 5.314082 8.913858 8.285881 3.931278 6.432018 2.180817 3.433915 7.685495 6.878510 3.430591 1.097373 2.177109 9.265743 2.746585 4.346654 4.356380 0.000000 2.492464 5.137140 2.545840 4.447167 1.024996 3.274310 5.830045 3.421672 8.096823 6.712553 2.084442 3.878627 6.635906 8.662668 8.026247 2.064289 9.163703 6.452429 6.284392 9.759762 0.000000 5.120311 2.470773 2.528248 4.589302 3.270369 1.025634 5.383842 3.402280 6.623371 5.321495 3.870690 2.075737 6.757821 7.757313 7.818757 2.068141 7.061897 4.457052 7.073927 8.749994 4.105799 0.000000 6.471289 6.674774 10.036625 4.521206 8.071466 8.130067 3.457826 5.822839 3.461692 3.935478 6.688132 6.780594 2.171731 2.179886 1.094788 8.780186 4.730999 5.027886 2.539295 2.505875 8.737385 8.840762 0.000000 7.819441 3.979434 8.611627 5.114424 7.833108 6.278012 4.084379 5.543064 2.178330 2.651596 7.069646 5.082081 4.889730 3.470494 4.649271 7.591454 1.102475 2.412886 5.956089 3.815390 8.841704 6.322114 5.611419 0.000000 8.462039 5.286186 9.844047 5.727484 8.823212 7.526028 4.491852 6.418985 2.177568 3.249834 7.894351 6.245994 4.869920 2.903941 4.231817 8.758749 1.106411 3.488666 5.945338 2.863033 9.794036 7.683323 4.997687 1.784005 0.000000 8.543345 5.401723 9.973164 5.798998 8.933537 7.649614 4.541334 6.513866 2.179642 3.311930 7.989607 6.359561 4.876774 2.839827 4.191486 8.881228 1.105784 3.586352 5.954440 2.740458 9.903489 7.813197 4.933846 1.785819 1.779770 0.000000 1.0551591 0.2475948 0.2007955 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6386 LenP2D= 21356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.51D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -813.056823229501 -813.128842561208 -0.072019331707 -813.370899652573 -0.242057091364 -812.632405870351 0.738493782221 -813.434133669733 -0.801727799382 -813.487296616059 -0.053162946327 -813.493700308550 -0.006403692491 -813.494239498552 -0.000539190001 -813.494266642603 -0.000027144051 -813.494277803357 -0.000011160754 -813.494309049962 -0.000031246605 -813.494308608340 0.000000441622 -813.494309301746 -0.000000693406 -813.494309328248 -0.000000026503 -813.494309356083 -0.000000027834 -813.494309357155 -0.000000001073 -813.494309357194 -0.000000000038 -813.494309357221 -0.000000000028 -813.494309357 18 8.106316014670e+02 -4.140346848166e+03 1.396015400525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07756186e+00 -6.82759951e-01 3.00760367e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.001897672 0.078586941 0.000920845 0.056972943 -0.035776946 -0.040830934 -0.057455394 -0.035863920 0.012475112 0.030813709 0.006623262 0.012792609 0.006970299 -0.011493509 -0.003274263 -0.004211036 0.014060252 0.006569225 -0.019673588 0.008921236 0.001245955 -0.029386450 -0.005492327 -0.010788723 0.001687212 -0.001872173 -0.002480466 0.002128542 -0.003889755 -0.009883123 -0.011962809 -0.070141905 0.001013817 -0.052979580 0.020378560 0.033556994 -0.000049814 0.005022831 0.005770981 0.005994315 -0.002264172 0.000209162 0.003142220 0.003146744 0.012758059 0.048633131 0.030825458 -0.010301563 0.005216364 -0.006713449 -0.010734863 0.001308182 0.001312494 0.002242050 -0.002785680 0.001728772 -0.000141622 0.004401279 -0.001237436 -0.000515469 0.006107972 -0.003920441 -0.002572419 0.000192975 0.006944247 0.001564131 0.001294965 0.000812384 0.002896649 -0.002332993 -0.001565497 -0.001343308 0.000548692 0.002082055 -0.003688387 0.003526871 -0.000213704 0.002539551 0.078586941 0.020829889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -813.513073780010 -813.514016264566 -0.000942484556 -813.514015867646 0.000000396921 -813.514016640666 -0.000000773020 -813.514016441074 0.000000199592 -813.514014935854 0.000001505221 -813.514016799003 -0.000001863149 -813.514016799014 -0.000000000011 -813.514016821047 -0.000000022034 -813.514016823453 -0.000000002405 -813.514016823578 -0.000000000125 -813.514016823618 -0.000000000040 -813.514016823624 -0.000000000006 -813.514016824 13 8.098375777723e+02 -4.101719732175e+03 1.377287642713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782908 -18.776196 -18.768818 -14.076579 -14.071221 -14.036859 -10.072533 -10.050832 -10.038610 -9.992124 -9.968650 -9.938374 -9.934088 -9.928445 -9.927890 -9.920289 -9.905166 -1.014931 -0.990778 -0.981370 -0.900366 -0.881835 -0.862708 -0.797735 -0.731607 -0.710419 -0.670197 -0.640501 -0.631648 -0.617192 -0.591309 -0.554597 -0.533092 -0.514696 -0.482007 -0.467439 -0.454345 -0.453954 -0.431413 -0.418465 -0.401037 -0.397312 -0.389473 -0.389218 -0.385981 -0.381646 -0.376446 -0.355246 -0.354382 -0.335779 -0.321170 -0.311226 -0.273540 -0.268090 -0.265122 -0.257320 -0.246029 -0.238570 -0.230168 -0.215558 -0.152016 -0.067567 -0.061335 -0.053839 -0.028389 0.042955 0.050117 0.068788 0.085591 0.090562 0.091990 0.102722 0.120246 0.128231 0.130109 0.132409 0.140964 0.145143 0.152757 0.164487 0.168673 0.182777 0.191669 0.205940 0.207433 0.221460 0.222772 0.234377 0.236288 0.251546 0.266836 0.275434 0.281590 0.288138 0.290913 0.300230 0.306211 0.310655 0.320826 0.329037 0.339196 0.344740 0.348783 0.354104 0.361224 0.369090 0.378297 0.388370 0.389097 0.395820 0.398782 0.417486 0.428152 0.448742 0.450121 0.458008 0.474221 0.483534 0.491989 0.499729 0.506114 0.514304 0.553165 0.559220 0.581378 0.591420 0.599086 0.616546 0.638110 0.650779 0.654016 0.676283 0.686603 0.714056 0.736914 0.751853 0.752682 0.753191 0.783988 0.799931 0.813899 0.825493 0.843213 0.851560 0.876312 0.887442 0.904071 0.922963 0.932683 0.948963 0.983145 0.997417 1.018854 1.047895 1.056084 1.057148 1.079570 1.098703 1.129223 1.152205 1.184982 1.222850 1.270803 1.293836 1.377838 1.405576 1.450429 1.465870 1.607996 1.668018 1.769319 22.253007 22.306076 22.374305 22.493096 22.535182 22.547980 22.578149 22.611323 22.630224 22.686317 22.765056 31.414195 31.447041 31.527775 41.501752 41.513553 41.554607 29.116802 29.117499 29.116952 22.043181 22.043330 22.043894 15.959082 15.956759 15.956801 15.955599 15.956478 15.955919 15.954933 15.955049 15.954458 15.952506 15.955882 2.283363 2.565702 2.565226 2.358284 2.014672 2.219962 1.541130 1.666713 1.617369 1.830223 1.588992 1.688523 1.878221 1.602287 1.436075 1.559534 1.604817 1.434497 1.598038 1.266889 1.432066 1.440727 2.002150 2.054767 1.275491 1.442448 2.241776 1.188927 1.601455 2.009081 1.186798 1.341275 1.427312 1.448364 1.348049 2.106483 2.375595 2.205987 2.380465 1.276718 1.277995 2.399364 2.139855 1.864160 2.018766 2.157488 1.425867 1.984163 1.422219 2.249304 1.437276 1.221332 1.679996 1.447313 2.441919 1.437414 1.604557 1.284145 2.422519 2.560611 1.216497 1.772141 1.428220 0.925499 1.161506 1.919139 1.390180 1.149937 1.528158 1.817550 1.404925 1.070959 1.241419 1.261205 2.129844 2.415183 1.299038 1.316781 1.290946 2.413329 1.299045 1.934131 1.632288 1.374378 2.110596 2.330496 1.368557 1.764670 1.907249 1.988954 2.376019 1.396748 1.568043 2.170393 2.433540 3.424197 1.999233 2.950050 2.186098 2.730061 2.198868 1.562409 2.028787 2.310439 1.874642 3.007704 2.169363 2.579005 2.269562 2.282905 3.268656 2.133254 2.165279 2.421679 2.796916 2.518281 2.569897 2.498823 2.582099 2.256800 2.596235 3.072917 2.785750 2.542549 2.651568 2.791845 2.489071 2.826605 2.692063 2.892944 2.869913 2.828942 2.875525 2.953195 2.881150 2.968756 2.839572 2.809231 2.610211 2.722708 2.755004 2.681414 2.797417 2.963800 2.622906 2.611108 3.381881 3.667671 3.189704 3.089171 4.027074 5.085871 5.058879 5.122412 57.413001 57.408966 57.408624 57.399827 57.409338 57.404029 57.384737 57.398435 57.385087 57.397402 57.383784 80.075576 80.076320 80.067415 105.847073 105.844043 105.840746 8.098375777723D+02 PT6121S 2018-01-17T03:22:17.000+01:00 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 O O O N N N C C C C C C C C C C C H H H H H H H H H -0.137561 -0.192362 -0.186735 0.041423 -0.416521 -0.411122 0.228602 -0.156812 0.473755 -0.431373 0.148171 0.199574 -0.382777 -0.438078 -0.183065 0.191464 -0.823915 0.290086 0.266342 0.244410 0.368533 0.365165 0.236450 0.240734 0.240260 0.225355 0.00000 -14.03686 -10.07253 -10.05083 -10.03861 -9.99212 -9.96865 -9.93837 -9.93409 -9.92844 -9.92789 -9.92029 -9.90517 -1.01493 -0.99078 -0.98137 -0.90037 -0.88183 -0.86271 -0.79774 -0.73161 -0.71042 -0.67020 -0.64050 -0.63165 -0.61719 -0.59131 -0.55460 -0.53309 -0.51470 -0.48201 -0.46744 -0.45435 -0.45395 -0.43141 -0.41846 -0.40104 -0.39731 -0.38947 -0.38922 -0.38598 -0.38165 -0.37645 -0.35525 -0.35438 -0.33578 -0.32117 -0.31123 -0.27354 -0.26809 -0.26512 -0.25732 -0.24603 -0.23857 -0.23017 -0.21556 -0.15202 -0.06757 -0.06133 -0.05384 -0.02839 0.04295 0.05012 0.06879 0.08559 0.09056 0.09199 0.10272 0.12025 0.12823 0.13011 0.13241 0.14096 0.14514 0.15276 0.16449 0.16867 0.18278 0.19167 0.20594 0.20743 0.22146 0.22277 0.23438 0.23629 0.25155 0.26684 0.27543 0.28159 0.28814 0.29091 0.30023 0.30621 0.31066 0.32083 0.32904 0.33920 0.34474 0.34878 0.35410 0.36122 0.36909 0.37830 0.38837 0.38910 0.39582 0.39878 0.41749 0.42815 0.44874 0.45012 0.45801 0.47422 0.48353 0.49199 0.49973 0.50611 0.51430 0.55317 0.55922 0.58138 0.59142 0.59909 0.61655 0.63811 0.65078 0.65402 0.67628 0.68660 0.71406 0.73691 0.75185 0.75268 0.75319 0.78399 0.79993 0.81390 0.82549 0.84321 0.85156 0.87631 0.88744 0.90407 0.92296 0.93268 0.94896 0.98315 0.99742 1.01885 1.04790 1.05608 1.05715 1.07957 1.09870 1.12922 1.15220 1.18498 1.22285 1.27080 1.29384 1.37784 1.40558 1.45043 1.46587 1.60800 1.66802 1.76932 22.25301 22.30608 22.37430 22.49310 22.53518 22.54798 22.57815 22.61132 22.63022 22.68632 22.76506 31.41420 31.44704 31.52778 41.50175 41.51355 41.55461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78291 -18.77620 -18.76882 -14.07658 -14.07122 -14.03686 -10.07253 -10.05083 -10.03861 -9.99212 -9.96865 -9.93837 -9.93409 -9.92844 -9.92789 -9.92029 -9.90517 -1.01493 -0.99078 -0.98137 -0.90037 -0.88183 -0.86271 -0.79774 -0.73161 -0.71042 -0.67020 -0.64050 -0.63165 -0.61719 -0.59131 -0.55460 -0.53309 -0.51470 -0.48201 -0.46744 -0.45435 -0.45395 -0.43141 -0.41846 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13256 0.85911 0.98116 0.85338 1.32862 1.01843 1.01798 0.44074 0.27696 0.27895 1.13252 0.85916 0.97256 0.87172 1.17839 1.10289 1.09438 0.33207 0.36065 0.35616 1.13254 0.85915 0.97807 0.85206 1.06743 1.15269 1.15291 0.24818 0.38997 0.39254 1.15956 0.83045 0.87627 0.70852 0.95974 1.00475 1.00136 -0.18728 0.27742 0.28014 1.15918 0.83108 0.83308 0.71817 0.99611 1.06276 1.06610 0.15758 0.27415 0.28341 1.15919 0.83106 0.83304 0.72382 0.96814 1.07663 1.07898 0.02441 0.34251 0.34577 1.17438 0.81408 0.76335 0.38421 0.83297 0.87409 0.87431 0.00403 0.06779 0.06834 1.17434 0.81415 0.75625 0.49389 0.88589 0.84943 0.84868 0.02050 0.15578 0.15564 1.17443 0.81399 0.75958 0.39152 0.91825 0.82533 0.82669 -0.21174 0.01486 0.01848 1.17442 0.81379 0.75934 0.59565 0.93242 0.83553 0.83418 0.06487 0.23365 0.23007 1.17457 0.81398 0.79388 0.25469 0.86310 0.80662 0.80636 0.11297 0.10689 0.10973 1.17457 0.81395 0.79733 0.23598 0.82899 0.82722 0.82405 0.00599 0.13981 0.13945 1.17447 0.81395 0.76329 0.57956 0.93179 0.82477 0.82708 0.03840 0.20125 0.20277 1.17444 0.81401 0.75850 0.57603 0.94521 0.82162 0.82351 0.18974 0.12267 0.11994 1.17440 0.81415 0.75613 0.51787 0.92511 0.84374 0.84423 0.00709 0.15876 0.15395 1.17446 0.81446 0.79634 0.13118 0.86892 0.81946 0.81785 0.07269 0.16754 0.16918 1.17419 0.81432 0.72284 0.73673 0.92621 0.90514 0.90346 0.23097 0.19885 0.19396 0.50266 0.17020 0.50991 0.20651 0.51481 0.24540 0.48034 0.14847 0.47988 0.15227 0.51461 0.24688 0.51017 0.24927 0.50691 0.25806 0.50758 0.26130 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 O O O N N N C C C C C C C C C C C H H H H H H H H H -0.187883 -0.260491 -0.225542 0.089073 -0.381619 -0.383544 0.142457 -0.154579 0.468598 -0.473924 0.157204 0.212658 -0.357326 -0.345664 -0.195436 0.167919 -0.806672 0.327134 0.283575 0.239785 0.371193 0.367852 0.238512 0.240562 0.235033 0.231123 0.00000 1.73070775e+00 -2.79060517e-01 -3.42982727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3990 -0.7093 -0.8718 4.5403 -90.2247 -100.0406 -99.8691 -0.2577 -0.3248 -1.4310 6.4867 -3.3291 -3.1576 -0.2577 -0.3248 -1.4310 176.3275 18.3761 -6.0900 11.5144 41.9539 28.4121 10.2362 3.1755 -3.8562 20.6545 -5384.8310 -715.8103 -700.9515 -345.0379 -245.2923 -87.4688 -292.6207 -7.9271 -296.7771 -994.7515 -973.1008 -229.1656 -69.7783 34.1416 8.0775 0 -813.5140168 5.248E-9 7.851E-6 4.8227372,-2.4751018,-2.3476354,-0.191599,-0.2415077,-1.0639306 C01 [X(C11H9N3O3)] 1.7307077 -0.2790605 -0.3429827 @ -0.000000403 0.000006364 0.000009682 -0.000003453 0.000007569 0.000006819 -0.000002215 -0.000002664 -0.000007231 -0.000010383 -0.000018872 -0.000013086 0.000001406 -0.000002346 0.000000211 0.000002136 0.000000298 -0.000003535 0.000002011 0.000014895 0.000005714 0.000013320 0.000013892 0.000014639 -0.000008545 -0.000008532 0.000001972 -0.000006883 0.000003859 -0.000000556 -0.000008753 -0.000013498 -0.000013392 0.000010639 -0.000015234 -0.000011102 -0.000015090 -0.000001510 -0.000004850 -0.000001977 0.000009324 0.000006125 0.000007953 0.000000517 -0.000008847 0.000004027 -0.000011222 0.000008302 -0.000014010 -0.000004083 -0.000002002 0.000004309 -0.000001630 0.000006215 -0.000000156 -0.000000292 0.000002802 0.000000941 0.000003550 0.000002953 -0.000001323 -0.000005433 -0.000001744 0.000000282 -0.000002680 -0.000001633 -0.000002936 0.000002204 0.000002875 0.000006163 0.000020310 -0.000001567 0.000014469 0.000005095 0.000001804 0.000008471 0.000000120 -0.000000568 222.1359999999999 AuxInfo=1/0/N:17,15,14,13,10,9,7,8,11,12,16,4,5,6,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s4;;s7s9;s1s5s8;s2s6s8;s7;s9;s13s14;s3s5s6;s9;s10;s13;s14;s5;s6;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000242543 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,14,13,10,9,7,8,11,12,16,4,5,6,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s4;;s7s9;s1s5s8;s2s6s8;s7;s9;s13s14;s3s5s6;s9;s10;s13;s14;s5;s6;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23380.inp" -scrdir="/scratch/" chk=000242543-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242543 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000095 0.000031 0.141947 0.033900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.046617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.0804507742 188 444 188 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 222.1359999999999 AuxInfo=1/0/N:17,15,14,13,10,9,7,8,11,12,16,4,5,6,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s4;;s7s9;s1s5s8;s2s6s8;s7;s9;s13s14;s3s5s6;s9;s10;s13;s14;s5;s6;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.906639 0.000000 4.649559 4.632715 0.000000 2.762279 3.069082 5.515742 0.000000 2.309616 4.113593 2.341228 3.639547 0.000000 4.096053 2.298827 2.337116 3.734452 2.352033 0.000000 4.085959 3.321719 6.704157 1.393460 4.988304 4.686847 0.000000 2.466336 2.471305 4.215949 1.308682 2.498873 2.479632 2.531926 0.000000 6.547890 4.165463 8.504863 3.802191 7.168851 6.236976 2.473607 4.678012 0.000000 5.310003 2.918362 7.107536 2.550610 5.770523 4.863886 1.435660 3.291038 1.410928 0.000000 1.254099 3.797927 3.672771 2.371947 1.418822 2.845410 3.762530 1.527641 6.096677 4.747318 0.000000 3.780239 1.265193 3.664863 2.547740 2.853870 1.408779 3.323609 1.512676 4.847176 3.462392 2.602715 0.000000 4.503855 4.756023 7.865124 2.349509 5.924262 5.997286 1.434344 3.652714 2.849290 2.471773 4.563411 4.683235 0.000000 6.784183 5.359067 9.417722 4.217663 7.817529 7.246786 2.833906 5.338802 1.424032 2.442758 6.589417 5.838029 2.438621 0.000000 5.905213 5.603244 9.141119 3.662185 7.286100 7.150064 2.464309 4.931863 2.472786 2.840736 5.947090 5.776560 1.404718 1.414465 0.000000 3.633118 3.638426 1.256560 4.259512 1.398679 1.407784 5.455254 2.959506 7.324921 5.918546 2.531518 2.535569 6.608767 8.190726 7.886590 0.000000 7.857119 4.624253 9.216311 5.096138 8.185253 6.884246 3.870335 5.766498 1.518859 2.547634 7.261599 5.584678 4.368002 2.551914 3.859423 8.120122 0.000000 5.449553 1.989783 6.470511 2.835009 5.454773 4.152536 2.182093 3.131112 2.180476 1.092531 4.658194 2.820236 3.456035 3.441101 3.933112 5.354343 2.768571 0.000000 3.946254 5.343513 7.835708 2.485444 5.710014 6.211512 2.165686 3.745044 3.942407 3.447036 4.295311 5.020668 1.093882 3.446381 2.193727 6.597268 5.461239 4.336233 0.000000 7.854881 6.314885 10.485443 5.314083 8.913858 8.285880 3.931278 6.432018 2.180817 3.433914 7.685495 6.878510 3.430591 1.097373 2.177110 9.265743 2.746585 4.346655 4.356380 0.000000 2.492464 5.137140 2.545839 4.447166 1.024995 3.274310 5.830045 3.421673 8.096822 6.712553 2.084442 3.878627 6.635907 8.662668 8.026247 2.064288 9.163703 6.452428 6.284392 9.759762 0.000000 5.120312 2.470774 2.528249 4.589303 3.270370 1.025635 5.383842 3.402281 6.623371 5.321496 3.870690 2.075738 6.757821 7.757314 7.818758 2.068141 7.061897 4.457051 7.073927 8.749994 4.105799 0.000000 6.471290 6.674774 10.036626 4.521206 8.071466 8.130066 3.457826 5.822839 3.461693 3.935477 6.688132 6.780594 2.171730 2.179886 1.094788 8.780186 4.730999 5.027886 2.539295 2.505876 8.737385 8.840763 0.000000 7.819442 3.979434 8.611627 5.114424 7.833109 6.278011 4.084379 5.543064 2.178331 2.651596 7.069646 5.082080 4.889730 3.470495 4.649272 7.591454 1.102475 2.412886 5.956090 3.815390 8.841704 6.322114 5.611419 0.000000 8.462039 5.286186 9.844047 5.727483 8.823212 7.526027 4.491851 6.418984 2.177567 3.249833 7.894351 6.245993 4.869920 2.903941 4.231817 8.758748 1.106411 3.488665 5.945338 2.863032 9.794035 7.683323 4.997686 1.784005 0.000000 8.543345 5.401723 9.973164 5.798998 8.933537 7.649614 4.541334 6.513866 2.179643 3.311930 7.989607 6.359560 4.876775 2.839827 4.191487 8.881228 1.105784 3.586353 5.954440 2.740458 9.903489 7.813198 4.933846 1.785819 1.779770 0.000000 C11H9N3O3 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 0 222.1359999999999 AuxInfo=1/0/N:17,15,14,13,10,9,7,8,11,12,16,4,5,6,1,2,3/E:(9,10)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:26O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4;s4;;s7s9;s1s5s8;s2s6s8;s7;s9;s13s14;s3s5s6;s9;s10;s13;s14;s5;s6;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0551589 0.2475948 0.2007955 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= 7260 NPrTT= 38059 LenC2= 6386 LenP2D= 21356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.51D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -813.073634849559 -813.121089795173 -0.047454945614 -813.396162521608 -0.275072726435 -812.714434414577 0.681728107031 -813.462238473841 -0.747804059264 -813.511426239891 -0.049187766050 -813.513567613283 -0.002141373391 -813.513878415434 -0.000310802151 -813.513917328806 -0.000038913372 -813.513923346382 -0.000006017576 -813.514075623956 -0.000152277574 -813.514073792056 0.000001831901 -813.514076089649 -0.000002297593 -813.514076052002 0.000000037647 -813.514076107880 -0.000000055878 -813.514076110568 -0.000000002688 -813.514076110663 -0.000000000095 -813.514076110712 -0.000000000048 -813.514076110715 -0.000000000003 -813.514076111 19 8.098372292946e+02 -4.101718797909e+03 1.377287041729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207710. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 1.30D+03 2.30D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 2.47D+02 2.68D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 1.99D+00 2.03D-01. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 3.18D-03 8.34D-03. 68 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 2.05D-06 2.17D-04. 16 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 2.52D-10 1.99D-06. 2 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 3.45D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 398 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.433 -10.468 159.957 0.051 -0.177 62.305 668.845 -44.813 350.883 0.328 -0.246 94.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1327.400S 2018-01-17T03:28:00.000+01:00 -18.78294 -18.77619 -18.76882 -14.07659 -14.07122 -14.03689 -10.07254 -10.05085 -10.03861 -9.99215 -9.96866 -9.93837 -9.93409 -9.92845 -9.92789 -9.92029 -9.90517 -1.01494 -0.99079 -0.98137 -0.90037 -0.88185 -0.86271 -0.79774 -0.73161 -0.71042 -0.67020 -0.64050 -0.63165 -0.61720 -0.59131 -0.55460 -0.53310 -0.51470 -0.48201 -0.46744 -0.45435 -0.45396 -0.43141 -0.41847 -0.40104 -0.39732 -0.38948 -0.38922 -0.38598 -0.38165 -0.37645 -0.35525 -0.35438 -0.33578 -0.32117 -0.31123 -0.27355 -0.26810 -0.26512 -0.25733 -0.24603 -0.23857 -0.23017 -0.21558 -0.15202 -0.06758 -0.06134 -0.05384 -0.02840 0.04294 0.05011 0.06879 0.08559 0.09056 0.09199 0.10268 0.12021 0.12821 0.13009 0.13241 0.14090 0.14513 0.15275 0.16447 0.16867 0.18276 0.19165 0.20590 0.20740 0.22146 0.22276 0.23436 0.23625 0.25153 0.26681 0.27542 0.28158 0.28808 0.29091 0.30026 0.30619 0.31065 0.32077 0.32903 0.33920 0.34469 0.34877 0.35406 0.36124 0.36909 0.37832 0.38839 0.38909 0.39584 0.39877 0.41750 0.42815 0.44875 0.45012 0.45800 0.47417 0.48352 0.49197 0.49972 0.50608 0.51427 0.55315 0.55922 0.58137 0.59141 0.59908 0.61656 0.63809 0.65078 0.65397 0.67628 0.68657 0.71401 0.73690 0.75184 0.75264 0.75319 0.78397 0.79996 0.81386 0.82550 0.84322 0.85154 0.87626 0.88746 0.90402 0.92296 0.93266 0.94896 0.98314 0.99740 1.01883 1.04781 1.05603 1.05713 1.07952 1.09870 1.12922 1.15222 1.18506 1.22283 1.27079 1.29387 1.37783 1.40555 1.45040 1.46584 1.60798 1.66801 1.76931 22.25300 22.30607 22.37430 22.49308 22.53518 22.54797 22.57813 22.61132 22.63022 22.68632 22.76506 31.41419 31.44704 31.52774 41.50175 41.51354 41.55459 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 O O O N N N C C C C C C C C C C C H H H H H H H H H -0.187897 -0.260301 -0.225530 0.089253 -0.381647 -0.383465 0.142242 -0.154828 0.468760 -0.473678 0.157292 0.212403 -0.357333 -0.345756 -0.195377 0.167832 -0.806758 0.327092 0.283573 0.239829 0.371193 0.367863 0.238478 0.240573 0.235057 0.231130 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N N C C C C C C C C C C C -0.187897 -0.260301 -0.225530 0.089253 -0.010454 -0.015602 0.142242 -0.154828 0.468760 -0.146586 0.157292 0.212403 -0.073760 -0.105926 0.043101 0.167832 -0.099997 0.00000 -1.70488246e+00 -5.32293080e-01 7.96314928e-03 3.12433272e+02 -1.04683792e+01 1.59956690e+02 5.10049337e-02 -1.77338784e-01 6.23046517e+01 -2.2565 -0.0005 -0.0003 0.0002 6.2512 7.9603 22.0043 26.4729 36.7087 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 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 21.7335 26.3328 36.7033 98.2939 102.8280 139.3134 158.2379 196.7887 211.4713 258.3309 263.8678 339.0818 364.6023 390.9788 395.9077 466.6370 471.5812 493.5449 508.3113 534.6494 554.4261 599.3561 632.6409 657.0196 685.5463 695.3752 696.7904 740.7733 767.5757 800.7392 801.7406 819.6388 924.3054 926.4267 978.0338 984.4436 996.2718 1001.0329 1005.9123 1017.4853 1057.9980 1094.8272 1156.0303 1175.1051 1194.4127 1235.3026 1304.1824 1309.7252 1366.8149 1368.4428 1373.1831 1376.4636 1398.1884 1406.2611 1466.7604 1472.5634 1477.4255 1537.0444 1573.6566 1597.7839 1610.6929 1643.6503 1673.5582 2981.0530 3059.3197 3095.2976 3124.8257 3153.3262 3167.9274 3178.5622 3516.5196 3526.9141 6.1375 1.2243 3.3468 6.3757 5.4517 6.0532 12.2561 6.6690 3.0105 7.5895 5.9429 4.2337 8.6555 8.0589 4.6182 3.5151 9.8083 7.4424 5.3255 7.8992 3.9592 12.0304 2.9928 5.4247 2.6587 1.9439 6.5085 1.6904 2.0726 6.7674 3.6187 1.7361 1.3243 2.9460 1.3843 5.3168 2.6701 1.3664 2.0294 5.8630 1.5601 1.5127 2.2762 1.1393 8.6488 3.4071 4.7853 1.3550 6.0374 2.6247 3.6289 1.5607 1.5350 2.0288 2.1873 1.0462 1.2128 7.2659 5.6700 5.9121 7.2296 9.1523 5.4055 1.0379 1.0975 1.0987 1.0890 1.0922 1.0933 1.0981 1.0768 1.0774 0.0017 0.0005 0.0027 0.0363 0.0340 0.0692 0.1808 0.1522 0.0793 0.2984 0.2438 0.2868 0.6779 0.7258 0.4265 0.4510 1.2852 1.0681 0.8107 1.3304 0.7170 2.5462 0.7057 1.3797 0.7362 0.5538 1.8618 0.5465 0.7195 2.5566 1.3705 0.6872 0.6666 1.4897 0.7802 3.0359 1.5614 0.8067 1.2099 3.5763 1.0289 1.0683 1.7923 0.9269 7.2697 3.0632 4.7956 1.3695 6.6454 2.8959 4.0317 1.7422 1.7680 2.3638 2.7726 1.3366 1.5597 10.1138 8.2728 8.8925 11.0507 14.5680 8.9200 5.4343 6.0520 6.2021 6.2650 6.3987 6.4645 6.5366 7.8453 7.8961 0.5216 0.8850 0.1452 0.0205 0.5707 0.1195 9.4710 0.7133 1.2558 5.9226 0.3206 9.1259 28.0351 1.1769 2.2529 2.6085 7.9285 55.0074 7.9463 19.0538 1.3360 0.3027 0.2665 0.3853 34.9419 25.5549 9.5246 4.1963 113.2955 17.2264 159.2495 14.3546 0.5056 7.2555 8.3729 6.7152 1.1797 0.0462 6.0865 15.5177 15.3670 24.9807 162.1667 22.4287 47.9985 198.6124 390.1815 24.9121 225.1679 32.2428 14.7416 5.5989 24.9498 9.9698 29.5626 14.6476 18.1979 318.6744 68.0552 206.9170 81.2038 124.7178 649.3475 27.7782 18.3301 10.4544 10.3525 17.8777 32.3374 15.2931 73.8726 81.6337 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.30 0.00 0.00 0.07 0.00 0.00 -0.24 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 0.15 0.00 0.00 0.03 0.00 0.00 -0.19 0.00 0.00 -0.16 0.00 0.00 -0.28 0.00 0.00 -0.12 0.00 0.00 0.20 0.00 0.00 0.24 0.00 0.00 -0.26 0.00 0.00 -0.22 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 -0.43 -0.01 0.00 0.19 0.08 0.07 0.26 -0.07 -0.06 0.27 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 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