Gaussian 09 GINC-KIMIK2034 CBGUSER 000284490 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.25719999999984 0 1 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,5,3,4,2,1/E:(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28SSO1O1C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s1;s5;s2s8;s6;s7;s7;s9;s11;s12;s14s15;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24551.inp" -scrdir="/scratch/" chk=000284490.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 000284490 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 0 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 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 1 1 1 1 2 2 5 5 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 3 4 5 7 6 9 6 8 10 11 12 9 17 13 18 19 20 14 21 15 22 23 24 25 16 26 16 27 28 1.4613 1.4544 1.7245 1.7414 1.7597 1.7613 1.3608 1.4465 1.4643 1.3968 1.3969 1.3582 1.086 1.4688 1.1178 1.1014 1.1016 1.3988 1.095 1.3985 1.0948 1.1024 1.1019 1.1027 1.399 1.0885 1.3993 1.0884 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 6 1 1 6 2 2 5 1 1 11 5 5 9 2 2 8 6 6 6 18 18 19 7 7 14 7 7 15 9 9 9 23 23 24 11 11 16 12 12 16 14 14 15 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 4 5 7 5 7 7 9 6 8 8 5 10 10 11 12 12 9 17 17 8 13 13 18 19 20 19 20 20 14 21 21 15 22 22 23 24 25 24 25 25 16 26 26 16 27 27 15 28 28 119.3078 108.2493 107.6571 108.876 107.9783 103.665 92.9048 126.1605 119.7472 114.0829 109.4699 119.3059 131.2241 119.9119 119.9138 120.1651 113.8929 121.1824 124.906 109.6378 119.4449 130.9154 111.4721 113.1156 112.3057 105.8112 106.6161 107.0666 119.9917 120.1683 119.8345 120.0087 120.1133 119.8721 111.8562 112.1277 111.9537 106.7882 106.5427 107.2196 119.8224 120.0314 120.1448 119.8102 120.0707 120.1176 120.19 119.9108 119.8984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 7 7 3 3 4 4 5 5 9 9 6 6 1 1 8 8 1 1 6 6 2 2 2 5 5 5 1 1 12 12 1 1 11 11 5 5 17 17 2 2 2 8 8 8 7 7 21 21 7 7 22 22 11 11 26 26 12 12 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 6 6 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 8 6 8 6 8 11 12 11 12 11 12 5 10 8 13 2 10 2 10 9 17 9 17 18 19 20 18 19 20 14 21 14 21 15 22 15 22 2 13 2 13 23 24 25 23 24 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 -18.8611 159.9561 -149.9675 28.8497 95.2719 -85.9109 -155.3986 23.5032 -25.3553 153.5465 90.0444 -91.0538 -0.7931 179.3161 0.2111 -179.3564 -179.9602 -0.0868 1.1647 -178.9619 179.9845 -1.5136 -1.0615 177.4404 -160.9883 -41.8938 79.4404 19.1485 138.2431 -100.4228 -179.8739 0.9829 1.2271 -177.9161 179.8808 -1.0007 -1.2202 177.8982 0.4061 179.9077 -178.0311 1.4705 179.675 -60.388 60.1734 0.2141 120.1511 -119.2875 -0.4694 179.9483 178.6766 -0.9057 0.4553 -179.9863 -178.6653 0.8931 -0.2931 -179.9549 179.2887 -0.3731 0.3002 179.962 -179.258 0.4038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 152 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7491 LenP2D= 23921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.38D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00389 0.01157 0.01178 0.01582 0.01649 0.01769 0.01815 0.02096 0.02100 0.02104 0.02107 0.02110 0.02121 0.02122 0.02128 0.02469 0.03405 0.03808 0.07314 0.07457 0.07504 0.07589 0.10122 0.10869 0.12938 0.13557 0.15728 0.15970 0.15978 0.15989 0.15998 0.16000 0.16000 0.16015 0.16066 0.16150 0.16227 0.17922 0.19214 0.21056 0.21983 0.22016 0.23777 0.24522 0.24641 0.24858 0.24989 0.25423 0.25782 0.28045 0.28850 0.31895 0.32206 0.33423 0.33448 0.33485 0.33510 0.33712 0.34233 0.34258 0.34831 0.34992 0.35015 0.35210 0.35474 0.36101 0.38537 0.41020 0.41864 0.42133 0.45634 0.45808 0.46120 0.48806 0.50078 0.55806 0.92184 RFO step: Lambda=-2.83579786D-08. 1 2 0.00063635 0.00000040 0.00000038 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.09648 3.09512 3.55647 3.59563 3.43351 3.44329 2.61244 2.72055 2.83867 2.65203 2.65179 2.61285 2.06348 2.83860 2.08512 2.08629 2.09170 2.67332 2.06927 2.67343 2.06950 2.08526 2.08989 2.08979 2.67472 2.06927 2.67433 2.06931 2.07017 2.13043 1.90810 1.86324 1.84643 1.86172 1.83315 1.60107 2.16758 2.06570 2.04926 1.88215 2.10006 2.30090 2.05535 2.06158 2.16472 1.96826 2.14288 2.17150 1.92392 2.09701 2.26215 1.91163 1.94223 1.94341 1.88615 1.90107 1.87788 2.05181 2.10124 2.12979 2.05205 2.10207 2.12857 1.91502 1.95429 1.95175 1.88201 1.88097 1.87689 2.09658 2.08922 2.09734 2.09645 2.08932 2.09737 2.10432 2.08929 2.08948 -0.53236 2.56982 -2.85616 0.24602 1.46145 -1.71955 -2.71285 0.37169 -0.40936 2.67519 1.54537 -1.65327 -0.01134 -3.14114 0.00438 -3.12332 3.11882 -0.03644 0.01630 -3.13895 -3.11859 -0.01109 -0.01373 3.09378 -2.82024 -0.73584 1.35919 0.33643 2.42083 -1.76733 3.11233 -0.00179 0.03145 -3.08266 -3.11084 -0.00276 -0.03017 3.07792 0.00372 3.12972 -3.10313 0.02287 3.13279 -1.06128 1.04661 0.00812 2.09723 -2.07807 -0.01039 3.14137 3.10325 -0.02818 0.00782 3.13893 -3.09972 0.03139 -0.01013 -3.13676 3.12125 -0.00538 0.01146 3.13808 -3.11960 0.00702 0.00004 0.00005 -0.00004 -0.00006 -0.00002 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00007 -0.00037 -0.00044 0.00002 0.00001 0.00004 -0.00001 0.00010 0.00003 0.00005 -0.00001 0.00000 0.00007 0.00000 -0.00003 0.00001 -0.00004 0.00000 -0.00005 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00001 0.00008 -0.00001 -0.00006 0.00011 -0.00005 0.00003 0.00002 -0.00005 0.00010 0.00003 -0.00013 0.00004 0.00001 -0.00006 -0.00001 0.00013 -0.00012 -0.00005 -0.00001 -0.00014 0.00023 0.00001 -0.00003 0.00006 -0.00006 0.00000 0.00008 -0.00011 0.00003 -0.00009 -0.00003 -0.00004 0.00006 0.00007 0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00037 0.00021 0.00042 0.00027 0.00038 0.00023 -0.00010 -0.00007 -0.00017 -0.00014 -0.00013 -0.00011 -0.00001 0.00026 -0.00004 0.00002 -0.00008 -0.00040 0.00007 -0.00025 0.00004 0.00003 -0.00011 -0.00011 0.00136 0.00161 0.00147 0.00171 0.00196 0.00182 -0.00005 0.00003 -0.00009 0.00000 0.00005 -0.00001 0.00008 0.00002 0.00009 0.00002 0.00009 0.00002 -0.00011 -0.00011 -0.00012 -0.00003 -0.00004 -0.00004 0.00003 0.00007 -0.00006 -0.00002 -0.00002 -0.00008 0.00004 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00006 0.00006 0.00002 -0.00002 -0.00010 0.00005 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00006 -0.00003 -0.00002 0.00003 -0.00004 0.00001 -0.00005 0.00001 0.00004 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00019 0.00017 0.00019 0.00017 0.00020 0.00018 0.00035 0.00032 0.00033 0.00031 0.00034 0.00032 0.00001 0.00001 0.00003 0.00001 -0.00006 -0.00007 -0.00005 -0.00005 0.00008 0.00004 0.00007 0.00002 0.00030 0.00028 0.00032 0.00030 0.00029 0.00033 0.00008 -0.00003 0.00011 0.00000 -0.00007 0.00001 -0.00010 -0.00002 -0.00006 -0.00004 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 -0.00005 -0.00003 0.00003 -0.00011 0.00015 0.00001 -0.00005 0.00011 -0.00013 0.00003 -0.00017 -0.00005 -0.00003 0.00009 0.00018 0.00006 0.00002 -0.00010 0.00014 0.00013 -0.00035 -0.00046 -0.00008 0.00006 0.00004 -0.00002 0.00011 0.00002 0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00002 -0.00001 0.00002 0.00000 0.00006 -0.00001 0.00000 0.00007 -0.00008 0.00006 -0.00003 -0.00004 0.00005 0.00005 -0.00009 0.00006 0.00005 -0.00011 -0.00004 0.00015 -0.00011 -0.00007 -0.00002 -0.00014 0.00023 0.00000 0.00001 0.00005 -0.00005 0.00001 0.00005 -0.00006 0.00001 -0.00010 -0.00002 -0.00003 0.00005 0.00006 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00055 0.00038 0.00061 0.00044 0.00058 0.00041 0.00025 0.00025 0.00016 0.00016 0.00021 0.00021 0.00000 0.00028 -0.00002 0.00003 -0.00015 -0.00047 0.00002 -0.00030 0.00012 0.00007 -0.00004 -0.00009 0.00166 0.00189 0.00179 0.00202 0.00225 0.00215 0.00003 0.00000 0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00008 0.00003 -0.00013 -0.00014 -0.00013 -0.00008 -0.00009 -0.00007 0.00006 -0.00004 0.00009 -0.00001 -0.00007 0.00004 -0.00009 0.00002 -0.00015 -0.00003 -0.00005 0.00007 0.00016 0.00004 0.00005 -0.00007 3.09663 3.09525 3.55612 3.59517 3.43343 3.44336 2.61248 2.72053 2.83877 2.65205 2.65182 2.61284 2.06348 2.83863 2.08511 2.08625 2.09171 2.67330 2.06927 2.67339 2.06950 2.08525 2.08988 2.08977 2.67470 2.06927 2.67433 2.06931 2.07016 2.13036 1.90812 1.86322 1.84645 1.86172 1.83321 1.60106 2.16758 2.06578 2.04918 1.88221 2.10003 2.30086 2.05540 2.06163 2.16462 1.96832 2.14292 2.17139 1.92388 2.09716 2.26204 1.91156 1.94221 1.94327 1.88638 1.90108 1.87789 2.05186 2.10119 2.12980 2.05210 2.10201 2.12857 1.91492 1.95428 1.95173 1.88206 1.88103 1.87693 2.09659 2.08920 2.09735 2.09645 2.08932 2.09737 2.10430 2.08930 2.08949 -0.53180 2.57020 -2.85554 0.24646 1.46203 -1.71915 -2.71260 0.37195 -0.40920 2.67535 1.54558 -1.65306 -0.01134 -3.14086 0.00436 -3.12329 3.11868 -0.03691 0.01633 -3.13926 -3.11847 -0.01102 -0.01376 3.09369 -2.81858 -0.73395 1.36098 0.33844 2.42307 -1.76518 3.11236 -0.00179 0.03147 -3.08267 -3.11087 -0.00277 -0.03018 3.07792 0.00375 3.12970 -3.10305 0.02290 3.13266 -1.06142 1.04648 0.00804 2.09715 -2.07814 -0.01033 3.14132 3.10333 -0.02820 0.00775 3.13897 -3.09981 0.03141 -0.01028 -3.13679 3.12120 -0.00530 0.01162 3.13812 -3.11955 0.00695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.002918 0.000636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.812582e-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 1 1 1 1 2 2 5 5 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 3 4 5 7 6 9 6 8 10 11 12 9 17 13 18 19 20 14 21 15 22 23 24 25 16 26 16 27 28 1.6386 1.6379 1.882 1.9027 1.8169 1.8221 1.3824 1.4397 1.5022 1.4034 1.4033 1.3827 1.0919 1.5021 1.1034 1.104 1.1069 1.4147 1.095 1.4147 1.0951 1.1035 1.1059 1.1059 1.4154 1.095 1.4152 1.095 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 6 1 1 6 2 2 5 1 1 11 5 5 9 2 2 8 6 6 6 18 18 19 7 7 14 7 7 15 9 9 9 23 23 24 11 11 16 12 12 16 14 14 15 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 4 5 7 5 7 7 9 6 8 8 5 10 10 11 12 12 9 17 17 8 13 13 18 19 20 19 20 20 14 21 21 15 22 22 23 24 25 24 25 25 16 26 26 16 27 27 15 28 28 122.0645 109.3262 106.7555 105.7926 106.6686 105.032 91.7343 124.1934 118.3561 117.414 107.8391 120.3245 131.832 117.7629 118.1201 124.0292 112.7729 122.7777 124.418 110.2325 120.1499 129.6117 109.5283 111.2816 111.349 108.0686 108.9236 107.5944 117.5602 120.3924 122.0279 117.5735 120.4395 121.958 109.7226 111.9727 111.8272 107.8311 107.7718 107.5381 120.1253 119.7035 120.1687 120.1175 119.7093 120.1705 120.5687 119.7073 119.7185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 7 7 3 3 4 4 5 5 9 9 6 6 1 1 8 8 1 1 6 6 2 2 2 5 5 5 1 1 12 12 1 1 11 11 5 5 17 17 2 2 2 8 8 8 7 7 21 21 7 7 22 22 11 11 26 26 12 12 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 5 5 5 7 7 7 7 7 7 6 6 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 8 6 8 6 8 11 12 11 12 11 12 5 10 8 13 2 10 2 10 9 17 9 17 18 19 20 18 19 20 14 21 14 21 15 22 15 22 2 13 2 13 23 24 25 23 24 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 -30.5017 147.2399 -163.6458 14.0959 83.7351 -98.5232 -155.4349 21.2965 -23.4546 153.2768 88.543 -94.7256 -0.6498 -179.9739 0.251 -178.9529 178.6954 -2.0876 0.9342 -179.8488 -178.6823 -0.6355 -0.7865 177.2603 -161.5877 -42.1604 77.876 19.2757 138.7031 -101.2606 178.3231 -0.1024 1.8018 -176.6237 -178.2381 -0.1582 -1.7283 176.3516 0.2131 179.3196 -177.7961 1.3103 179.4957 -60.8069 59.9661 0.4653 120.1626 -119.0644 -0.5951 179.9871 177.8029 -1.6149 0.4478 179.8473 -177.601 1.7985 -0.5807 -179.723 178.8344 -0.308 0.6567 179.799 -178.74 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.25719999999984 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,5,3,4,2,1/E:(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28SSO1O1C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s1;s5;s2s8;s6;s7;s7;s9;s11;s12;s14s15;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.254533 0.000000 1.461347 4.747132 0.000000 1.454404 5.059268 2.516264 0.000000 1.724536 2.558171 2.586104 2.590792 0.000000 2.755898 1.759657 3.026224 3.834918 1.360752 0.000000 1.741404 4.978004 2.590714 2.590607 2.724968 3.612291 0.000000 2.746249 2.560172 3.897115 2.987943 1.446509 2.355935 3.504393 0.000000 3.954474 1.761265 4.915195 4.316207 2.351258 2.551972 4.639042 1.358159 0.000000 3.355955 2.786241 2.963249 4.634698 2.573360 1.464334 4.109950 3.790602 3.974816 0.000000 2.722014 5.661667 3.843427 2.947264 3.517530 4.587757 1.396780 3.783033 4.934161 5.329734 0.000000 2.722158 5.419257 2.935074 3.835839 3.527801 3.981763 1.396922 4.525568 5.468280 4.038178 2.421427 0.000000 5.306856 2.793375 6.347064 5.452894 3.789735 3.979658 5.889735 2.571987 1.468821 5.355689 5.945031 6.767920 0.000000 4.023815 6.614094 4.980134 4.326922 4.720761 5.636079 2.420945 4.944300 5.949214 6.266766 1.398803 2.798073 6.848203 0.000000 4.023740 6.407375 4.316437 4.975783 4.728311 5.153827 2.420983 5.534033 6.399873 5.210600 2.798333 1.398466 7.574777 2.425743 0.000000 4.534181 6.942139 5.168020 5.171040 5.219469 5.871988 2.792779 5.706661 6.607013 6.213013 2.420797 2.420644 7.606750 1.398999 1.399333 0.000000 2.920429 3.620812 4.259468 2.664238 2.213218 3.359589 3.561981 1.085953 2.170681 4.741101 3.491276 4.788463 2.949851 4.675124 5.710976 5.660221 0.000000 2.969078 3.732867 2.140837 4.244902 2.791497 2.142949 3.845036 4.182260 4.659042 1.117849 5.177151 3.730393 6.098569 6.160232 5.003676 6.085114 4.981502 0.000000 4.275408 2.945058 3.773093 5.438007 3.379941 2.150294 5.185918 4.437267 4.384766 1.101420 6.392946 5.124140 5.646918 7.357562 6.284347 7.307223 5.434234 1.770212 0.000000 3.890692 3.216851 3.530250 5.280833 3.191769 2.140612 4.195357 4.356648 4.476362 1.101575 5.399218 3.802904 5.802992 6.121714 4.770658 5.851213 5.302969 1.779692 1.771654 0.000000 2.871224 5.745034 4.184102 2.576547 3.580436 4.825125 2.165048 3.509192 4.721983 5.768433 1.095045 3.414326 5.587826 2.163298 3.893183 3.412738 2.925235 5.640750 6.768353 6.003671 0.000000 2.870340 5.311225 2.553088 4.168946 3.597554 3.743561 2.164396 4.828157 5.674528 3.419151 3.413710 1.094813 7.062239 3.892687 2.163205 3.412720 5.263600 2.971183 4.443211 3.137199 4.318383 0.000000 5.461640 3.751361 6.653044 5.343286 4.173077 4.668026 5.980861 2.768728 2.139668 6.108402 5.806150 7.008182 1.102355 6.692824 7.760409 7.615953 2.716684 6.733923 6.497165 6.582772 5.274413 7.435341 0.000000 5.946324 3.067243 6.977858 6.239319 4.393644 4.424653 6.282020 3.292329 2.142646 5.713119 6.286149 7.020263 1.101908 7.008663 7.675108 7.665645 3.718209 6.564677 6.009728 5.973096 6.038999 7.340765 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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0.22136 0.50763 0.24619 0.50787 0.24987 0.50731 0.24734 0.51747 0.23997 0.51752 0.23986 0.51742 0.24230 0.0010 -3.0351 5.2322 6.0488 -93.5033 -101.7379 -120.1747 0.0555 4.4519 7.8319 11.6353 3.4007 -15.0361 0.0555 4.4519 7.8319 80.8972 -48.8220 27.9296 16.3612 -40.2302 25.2582 31.9378 -11.3125 13.0632 5.1708 -3498.4498 -1219.6057 -1009.7453 49.6235 209.7076 -14.5072 70.9958 133.5807 19.2838 -718.9928 -744.3529 -362.6650 -7.8004 37.9247 14.0590 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 0 240.25719999999984 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,5,3,4,2,1/E:(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28SSO1O1C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s1;s5;s2s8;s6;s7;s7;s9;s11;s12;s14s15;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.447302 0.000000 1.638589 5.048916 0.000000 1.637866 5.316246 2.866546 0.000000 1.882005 2.598341 2.875426 2.811117 0.000000 2.894379 1.816934 3.301411 4.109625 1.382446 0.000000 1.902726 5.256790 2.846574 2.844428 3.003299 3.763440 0.000000 2.861508 2.640907 4.117125 3.047142 1.439653 2.411729 3.876989 0.000000 4.101161 1.822113 5.164850 4.419407 2.350607 2.611845 5.005357 1.382660 0.000000 3.469990 2.883362 3.217290 4.967229 2.633946 1.502157 4.090972 3.877098 4.079333 0.000000 2.842109 5.903211 4.089259 3.096322 3.741713 4.692838 1.403394 4.163069 5.299871 5.274933 0.000000 2.847173 5.735835 3.097637 4.082546 3.810793 4.138673 1.403264 4.921720 5.887397 3.962173 2.478467 0.000000 5.465693 2.885462 6.602945 5.502771 3.817006 4.077696 6.310495 2.610848 1.502120 5.504927 6.386990 7.266392 0.000000 4.159036 6.893780 5.216959 4.483727 4.973407 5.747616 2.409964 5.397647 6.404898 6.163892 1.414662 2.844933 7.421742 0.000000 4.162581 6.753274 4.488515 5.208180 5.025840 5.309445 2.410070 5.998284 6.896019 5.096532 2.845166 1.414716 8.185812 2.458360 0.000000 4.676659 7.265662 5.375366 5.367547 5.503051 6.003133 2.774464 6.193106 7.115583 6.083394 2.452450 2.452224 8.248466 1.415399 1.415194 0.000000 3.016401 3.705288 4.445141 2.606604 2.228693 3.422605 3.997391 1.091945 2.193363 4.830683 3.997816 5.234671 2.968768 5.270750 6.254121 6.264244 0.000000 3.011063 3.796184 2.326161 4.568693 2.814449 2.140575 3.715159 4.212519 4.711504 1.103398 5.037138 3.487223 6.191212 5.957353 4.731862 5.826995 5.015426 0.000000 4.379047 3.013259 3.940091 5.791918 3.419288 2.163139 5.173665 4.510486 4.474384 1.104016 6.361041 5.019737 5.787184 7.267165 6.138473 7.166000 5.511386 1.786612 0.000000 4.014781 3.287815 3.879097 5.570883 3.245192 2.166166 4.130279 4.428508 4.560949 1.106881 5.252755 3.747608 5.933801 5.915791 4.644322 5.650991 5.380363 1.798567 1.784044 0.000000 2.938191 5.922674 4.403245 2.631352 3.728227 4.889025 2.173358 3.801960 4.997791 5.721602 1.095011 3.458316 5.930604 2.200763 3.939242 3.457307 3.371466 5.534081 6.760294 5.847320 0.000000 2.947719 5.631245 2.627463 4.396398 3.851806 3.919002 2.173842 5.153443 6.044337 3.394113 3.458693 1.095130 7.500495 3.939044 2.200184 3.456709 5.603197 2.738080 4.357861 3.238443 4.342231 0.000000 5.548560 3.823223 6.828816 5.266369 4.152391 4.723587 6.383896 2.756204 2.143070 6.210023 6.269157 7.488942 1.103472 7.319627 8.380741 8.299960 2.681396 6.771211 6.594803 6.668732 5.644183 7.829636 0.000000 6.119536 3.158030 7.292215 6.273047 4.427373 4.530062 6.697224 3.333184 2.173149 5.873946 6.689762 7.567449 1.105922 7.564096 8.345422 8.337002 3.738584 6.669475 6.163675 6.117562 6.305031 7.857044 1.785522 0.000000 6.095602 3.149211 7.061537 6.133364 4.416331 4.512485 7.141133 3.325973 2.171306 5.854196 7.333126 8.056734 1.105868 8.425023 9.057815 9.216783 3.717824 6.559228 5.941804 6.385733 6.879183 8.178523 1.784804 1.784121 0.000000 5.018032 7.591171 6.190581 5.076025 5.750361 6.601239 3.407850 5.954153 6.923746 7.139774 2.176114 3.939869 7.775856 1.095009 3.449507 2.181781 5.687041 6.988543 8.237634 6.889371 2.538211 5.033806 7.556850 7.856100 8.822683 0.000000 5.023158 7.364994 5.079671 6.180168 5.830922 5.916562 3.407955 6.897620 7.714551 5.450076 3.940104 2.176246 9.032773 3.449562 1.095033 2.181636 7.239657 5.064590 6.409145 4.868182 5.034005 2.537330 9.306670 9.151113 9.871221 4.352584 0.000000 5.772082 8.182786 6.429979 6.421175 6.551122 6.993691 3.869951 7.197260 8.060170 7.017812 3.442498 3.442401 9.133014 2.177213 2.177150 1.095487 7.256902 6.793348 8.080613 6.484159 4.364219 4.363611 9.177849 9.136354 10.128640 2.508592 2.508619 0.000000 0.6673411 0.2681936 0.2608540 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 195 195 195 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7388 LenP2D= 23387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1409.23110241078 -1409.23436525310 -0.003262842317 -1409.68813567015 -0.453770417056 -1409.75859951885 -0.070463848702 -1409.82673471766 -0.068135198809 -1409.83685218344 -0.010117465773 -1409.83762141641 -0.000769232973 -1409.83778188034 -0.000160463932 -1409.83781634664 -0.000034466300 -1409.83781707122 -0.000000724575 -1409.83785694637 -0.000039875157 -1409.83785705633 -0.000000109954 -1409.83785710549 -0.000000049164 -1409.83785732611 -0.000000220616 -1409.83785734117 -0.000000015060 -1409.83785734209 -0.000000000920 -1409.83785734211 -0.000000000023 -1409.83785734213 -0.000000000020 -1409.83785734215 -0.000000000020 -1409.83785734 19 1.406752449450e+03 -6.037109043280e+03 1.862523948199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78075475e-04 -1.19411259e+00 2.05850853e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002508791 -0.034764597 0.088865443 -0.022196185 0.011684754 0.023546554 0.020646327 0.172184135 -0.007513952 -0.012413405 -0.096317291 -0.154122835 -0.043152737 -0.034069150 0.018122210 -0.000442988 0.008250021 0.003023917 0.043510891 -0.022293968 0.031673789 0.020824667 0.000626881 -0.015217897 -0.001204824 -0.003968895 -0.000143140 0.012393961 0.032030094 -0.001612238 -0.007359184 -0.010849143 -0.010575881 -0.004182459 0.015888450 0.003345543 -0.011826663 -0.017489784 -0.000481105 0.001907344 -0.006165480 -0.001528286 0.003318266 0.003911468 0.003937790 0.008566017 -0.004228750 0.006381964 -0.000636829 -0.004467753 -0.002573625 -0.004802604 -0.007647230 0.005284429 -0.003589127 -0.001359450 0.001838005 0.000786022 -0.000559529 0.004619504 -0.000956961 0.000867164 -0.001261051 -0.001175243 0.000831716 -0.001223305 0.002092063 0.000556243 -0.001214641 -0.000527059 -0.000814056 0.002965196 -0.002698369 0.000661244 0.000222122 0.000972968 -0.004035301 -0.000958299 0.001815378 0.002896525 0.002693828 0.002839524 -0.001358319 0.001905961 0.172184135 0.031582163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1409.91400168850 -1409.91402427211 -0.000022583616 -1409.91402281978 0.000001452338 -1409.91402445056 -0.000001630780 -1409.91407705587 -0.000052605318 -1409.91407711579 -0.000000059912 -1409.91407682293 0.000000292857 -1409.91407732686 -0.000000503929 -1409.91407735609 -0.000000029230 -1409.91407735661 -0.000000000522 -1409.91407735682 -0.000000000215 -1409.91407735680 0.000000000028 -1409.91407735682 -0.000000000020 -1409.91407736 13 1.404746067986e+03 -5.923010113999e+03 1.807046426459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.291667 -88.128527 -18.755984 -18.755353 -9.965408 -9.959802 -9.955278 -9.952022 -9.937506 -9.937100 -9.933721 -9.933525 -9.932732 -9.924707 -9.916704 -9.911349 -7.883311 -7.730117 -5.903077 -5.901391 -5.900425 -5.752094 -5.747378 -5.741605 -0.961205 -0.869640 -0.826737 -0.807195 -0.730140 -0.718434 -0.704091 -0.698599 -0.668630 -0.643527 -0.603888 -0.574648 -0.558727 -0.514323 -0.504007 -0.484212 -0.459346 -0.434991 -0.432463 -0.415499 -0.405052 -0.403649 -0.399219 -0.395995 -0.387251 -0.383895 -0.380686 -0.357110 -0.350292 -0.344653 -0.334685 -0.330884 -0.325543 -0.319312 -0.259902 -0.253500 -0.244698 -0.244052 -0.233622 -0.231386 -0.227196 -0.215131 -0.081824 -0.067980 -0.066858 -0.062070 -0.025480 -0.020830 0.004407 0.016487 0.033090 0.043415 0.077828 0.084108 0.098693 0.103500 0.114332 0.116716 0.123967 0.136365 0.139881 0.146911 0.154056 0.160784 0.165639 0.170164 0.177865 0.198064 0.202646 0.218189 0.231306 0.234545 0.237384 0.241397 0.256926 0.262820 0.273710 0.286689 0.290830 0.308905 0.319827 0.324065 0.326449 0.334092 0.344948 0.351488 0.360004 0.365063 0.375655 0.377184 0.380557 0.387139 0.396436 0.399355 0.414207 0.417472 0.427598 0.439785 0.444979 0.454931 0.466171 0.482209 0.492280 0.506895 0.532406 0.563500 0.569579 0.573623 0.583039 0.593367 0.597154 0.605548 0.626421 0.639674 0.642780 0.663602 0.694111 0.701764 0.735807 0.759163 0.770064 0.793040 0.805492 0.814018 0.848573 0.856597 0.883206 0.885741 0.902585 0.921521 0.933092 0.948280 0.970751 1.014033 1.018299 1.025311 1.033734 1.050845 1.074840 1.076031 1.111491 1.117367 1.143000 1.170555 1.224858 1.247127 1.290538 1.308475 1.327511 1.426065 1.465755 1.526208 5.073925 5.082026 5.103303 5.118660 5.173941 5.253591 7.427151 7.491733 22.256565 22.317970 22.475129 22.517645 22.529215 22.598203 22.611673 22.621268 22.649348 22.670217 22.732185 22.754800 41.437896 41.455164 191.688956 191.755302 121.098050 121.095848 29.119179 29.119115 15.955648 15.953515 15.956380 15.953099 15.954688 15.954945 15.956098 15.955994 15.956270 15.954360 15.956395 15.955719 18.406706 18.392009 17.468865 17.474673 17.476467 17.453736 17.460036 17.470242 2.573978 2.832734 1.687171 1.536798 1.728971 1.791066 1.627254 1.842790 1.586130 2.263816 1.754745 1.490071 1.718304 1.568724 1.420589 1.503900 1.423641 1.800381 1.470904 1.329635 1.497432 1.248321 1.047647 1.623078 0.954978 2.073718 1.352355 1.234164 1.223675 1.437111 1.508050 1.382962 1.252684 1.812994 1.238577 1.166404 1.837721 2.023164 2.227169 2.328350 2.147009 1.305834 1.994587 2.592018 1.710378 1.628696 2.180207 2.123388 2.700139 2.549503 2.171086 2.247291 1.777427 1.210960 1.305213 1.273193 1.179150 1.161006 1.206080 1.262812 1.345598 1.008244 1.139770 1.020978 1.225404 1.211393 1.198610 1.310577 0.948793 1.155606 1.301912 1.324795 1.293441 1.299089 1.262099 1.379127 1.635103 1.325144 1.556277 1.700019 1.504117 1.779983 1.501440 1.939316 1.694033 1.672485 1.791719 1.556087 1.931687 1.813252 1.888382 1.948384 2.080841 1.621838 1.843679 1.854333 2.223722 2.098710 2.668324 2.043596 2.014447 1.818001 2.462949 2.328080 2.623656 2.460097 2.341796 2.409394 2.581977 2.517260 2.646797 2.687419 2.348114 2.267035 2.135060 2.255745 2.839206 2.617202 2.581710 2.535918 2.605307 2.680485 2.586680 2.627949 2.736786 2.782380 2.744702 3.017709 2.998704 2.872059 3.050517 2.904685 2.996916 3.045429 3.039845 3.000013 3.115454 2.576256 2.630321 2.836487 2.826462 2.772379 3.130281 2.649319 2.658882 2.684860 2.648333 2.715935 2.883922 4.768545 3.045109 4.742804 13.878406 13.840481 13.872886 13.828918 13.875162 13.866356 29.799973 29.823218 57.408591 57.405429 57.410000 57.407120 57.406185 57.401792 57.392382 57.391299 57.395016 57.396207 57.388921 57.384430 105.855847 105.853030 495.322344 495.488995 1.404746067986D+03 PT2871.600S 2018-03-29T20:01:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O C C C C C C C C C C C C H H H H H H H H H H H H 1.045512 0.263938 -0.587907 -0.559571 0.021581 -0.181590 -0.091727 -0.241614 -0.041366 -0.811704 -0.243983 -0.238278 -0.765948 -0.211404 -0.210207 -0.222720 0.284816 0.309456 0.242804 0.242833 0.269174 0.268652 0.246180 0.242258 0.245352 0.242561 0.242617 0.240283 0.00000 -9.95980 -9.95528 -9.95202 -9.93751 -9.93710 -9.93372 -9.93353 -9.93273 -9.92471 -9.91670 -9.91135 -7.88331 -7.73012 -5.90308 -5.90139 -5.90042 -5.75209 -5.74738 -5.74160 -0.96121 -0.86964 -0.82674 -0.80720 -0.73014 -0.71843 -0.70409 -0.69860 -0.66863 -0.64353 -0.60389 -0.57465 -0.55873 -0.51432 -0.50401 -0.48421 -0.45935 -0.43499 -0.43246 -0.41550 -0.40505 -0.40365 -0.39922 -0.39600 -0.38725 -0.38389 -0.38069 -0.35711 -0.35029 -0.34465 -0.33468 -0.33088 -0.32554 -0.31931 -0.25990 -0.25350 -0.24470 -0.24405 -0.23362 -0.23139 -0.22720 -0.21513 -0.08182 -0.06798 -0.06686 -0.06207 -0.02548 -0.02083 0.00441 0.01649 0.03309 0.04341 0.07783 0.08411 0.09869 0.10350 0.11433 0.11672 0.12397 0.13636 0.13988 0.14691 0.15406 0.16078 0.16564 0.17016 0.17786 0.19806 0.20265 0.21819 0.23131 0.23455 0.23738 0.24140 0.25693 0.26282 0.27371 0.28669 0.29083 0.30890 0.31983 0.32407 0.32645 0.33409 0.34495 0.35149 0.36000 0.36506 0.37565 0.37718 0.38056 0.38714 0.39644 0.39936 0.41421 0.41747 0.42760 0.43979 0.44498 0.45493 0.46617 0.48221 0.49228 0.50690 0.53241 0.56350 0.56958 0.57362 0.58304 0.59337 0.59715 0.60555 0.62642 0.63967 0.64278 0.66360 0.69411 0.70176 0.73581 0.75916 0.77006 0.79304 0.80549 0.81402 0.84857 0.85660 0.88321 0.88574 0.90258 0.92152 0.93309 0.94828 0.97075 1.01403 1.01830 1.02531 1.03373 1.05084 1.07484 1.07603 1.11149 1.11737 1.14300 1.17056 1.22486 1.24713 1.29054 1.30847 1.32751 1.42606 1.46576 1.52621 5.07393 5.08203 5.10330 5.11866 5.17394 5.25359 7.42715 7.49173 22.25657 22.31797 22.47513 22.51764 22.52921 22.59820 22.61167 22.62127 22.64935 22.67022 22.73219 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74101 1.22740 0.97782 1.00488 1.11957 0.67658 1.79783 1.79670 1.79706 0.20941 0.20796 0.20906 0.70841 0.70789 0.70043 0.50292 0.30200 0.45287 0.74107 1.22730 0.97846 1.00675 1.08953 0.88774 1.79848 1.79457 1.80204 0.21056 0.21102 0.20993 0.70334 0.65486 0.75016 0.58221 0.45909 0.68220 1.13285 0.85893 0.97681 1.01875 1.25050 0.80106 1.21208 0.50651 0.28067 0.50375 1.13286 0.85892 0.97806 1.01658 1.25128 1.02567 0.98555 0.50305 0.41001 0.37353 1.17442 0.81390 0.74743 0.47915 0.81927 0.90821 0.85916 0.06718 0.05730 0.01107 1.17446 0.81393 0.74314 0.65188 0.80370 0.89916 0.84355 0.05011 0.08526 0.09166 1.17448 0.81388 0.74854 0.55799 0.80213 0.92790 0.82920 0.09038 -0.02954 0.12051 1.17434 0.81409 0.75117 0.48621 0.85722 0.88919 0.88498 0.03699 0.17201 0.16406 1.17447 0.81405 0.75199 0.55656 0.89517 0.82886 0.82372 0.08349 0.01040 0.11158 1.17415 0.81434 0.72125 0.73544 0.93640 0.86525 0.94311 0.21020 0.14895 0.21751 1.17440 0.81407 0.75654 0.53862 0.86423 0.91025 0.83664 0.09434 0.07372 0.18438 1.17439 0.81406 0.75631 0.54340 0.85555 0.94798 0.80920 0.04447 0.19416 0.10919 1.17418 0.81436 0.72312 0.72503 0.90592 0.88979 0.94017 0.18910 0.16495 0.22251 1.17443 0.81415 0.75821 0.52273 0.85305 0.93344 0.81324 0.07140 0.14465 0.12188 1.17443 0.81415 0.75775 0.52460 0.85877 0.91918 0.82269 0.10462 0.04026 0.19798 1.17444 0.81417 0.75925 0.52941 0.87454 0.90348 0.81852 0.17511 -0.00746 0.17608 0.50470 0.19624 0.49877 0.21708 0.50639 0.25084 0.50509 0.25451 0.50696 0.21231 0.50730 0.21944 0.50701 0.24902 0.50616 0.25329 0.50582 0.25010 0.51408 0.24530 0.51420 0.24511 0.51454 0.24846 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 S S O O C C C C C C C C C C C C H H H H H H H H H H H H 0.860206 0.210676 -0.541913 -0.535503 0.062915 -0.156853 -0.035463 -0.230284 -0.050293 -0.766602 -0.247170 -0.248717 -0.749134 -0.207181 -0.214434 -0.217533 0.299061 0.284151 0.242764 0.240400 0.280725 0.273265 0.243966 0.240559 0.244088 0.240619 0.240683 0.236998 0.00000 9.25558748e-02 -1.03789417e+00 2.20830346e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2353 -2.6381 5.6129 6.2064 -90.4324 -102.3405 -122.2928 2.1026 5.0962 8.0672 14.5895 2.6814 -17.2709 2.1026 5.0962 8.0672 85.9538 -40.2169 30.4050 21.0200 -42.0713 28.1569 30.4835 -6.1305 17.4170 2.3683 -3876.1598 -1171.2513 -1104.7623 17.3204 225.6628 -70.6218 42.4867 122.9236 -15.7384 -779.3138 -845.0092 -377.1246 -10.6975 39.1412 -9.2193 0 -1409.9140774 4.573E-9 2.147E-5 10.8469407,1.9935513,-12.8404921,1.5632545,3.7889163,5.9977789 C01 [X(C12H12O2S2)] 0.0925559 -1.0378942 2.2083035 @ 0.000003266 -0.000040100 0.000103686 0.000023455 0.000041102 0.000006263 0.000006493 0.000044546 -0.000009516 -0.000004930 -0.000023349 -0.000038339 0.000052742 -0.000001542 -0.000030604 -0.000046438 -0.000042819 -0.000003012 -0.000054912 0.000021825 -0.000038428 0.000007270 0.000024451 0.000013972 -0.000006188 -0.000026450 -0.000012527 0.000019314 0.000049385 0.000016786 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AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,5,3,4,2,1/E:(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28SSO1O1C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s1;s5;s2s8;s6;s7;s7;s9;s11;s12;s14s15;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000284490 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.25719999999984 0 1 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,5,3,4,2,1/E:(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28SSO1O1C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s1;s5;s2s8;s6;s7;s7;s9;s11;s12;s14s15;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20018.inp" -scrdir="/scratch/" chk=000284490-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 000284490 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 0 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 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| 0.000238 0.000051 0.095713 0.032527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.911571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.3035289784 200 456 200 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.25719999999984 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,5,3,4,2,1/E:(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28SSO1O1C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s1;s5;s2s8;s6;s7;s7;s9;s11;s12;s14s15;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.447302 0.000000 1.638589 5.048916 0.000000 1.637866 5.316246 2.866546 0.000000 1.882005 2.598340 2.875426 2.811117 0.000000 2.894379 1.816935 3.301411 4.109625 1.382446 0.000000 1.902727 5.256790 2.846574 2.844428 3.003299 3.763441 0.000000 2.861508 2.640907 4.117124 3.047142 1.439653 2.411730 3.876989 0.000000 4.101161 1.822112 5.164850 4.419408 2.350606 2.611846 5.005357 1.382660 0.000000 3.469990 2.883362 3.217289 4.967229 2.633946 1.502156 4.090972 3.877098 4.079333 0.000000 2.842109 5.903211 4.089259 3.096321 3.741713 4.692838 1.403393 4.163068 5.299871 5.274933 0.000000 2.847174 5.735836 3.097637 4.082547 3.810793 4.138673 1.403265 4.921720 5.887397 3.962173 2.478468 0.000000 5.465693 2.885461 6.602944 5.502771 3.817005 4.077696 6.310495 2.610848 1.502120 5.504927 6.386990 7.266392 0.000000 4.159036 6.893781 5.216959 4.483727 4.973408 5.747616 2.409964 5.397647 6.404898 6.163892 1.414662 2.844933 7.421743 0.000000 4.162582 6.753274 4.488515 5.208180 5.025840 5.309445 2.410070 5.998284 6.896018 5.096532 2.845166 1.414716 8.185812 2.458359 0.000000 4.676660 7.265663 5.375366 5.367548 5.503052 6.003134 2.774464 6.193106 7.115583 6.083394 2.452451 2.452224 8.248466 1.415399 1.415194 0.000000 3.016401 3.705288 4.445140 2.606603 2.228693 3.422606 3.997391 1.091945 2.193363 4.830683 3.997816 5.234671 2.968769 5.270750 6.254121 6.264244 0.000000 3.011063 3.796184 2.326161 4.568693 2.814449 2.140575 3.715159 4.212520 4.711503 1.103398 5.037137 3.487222 6.191212 5.957353 4.731862 5.826995 5.015426 0.000000 4.379047 3.013260 3.940090 5.791918 3.419288 2.163139 5.173665 4.510487 4.474384 1.104016 6.361040 5.019737 5.787185 7.267165 6.138472 7.166000 5.511386 1.786611 0.000000 4.014781 3.287815 3.879097 5.570883 3.245191 2.166166 4.130279 4.428508 4.560948 1.106881 5.252755 3.747607 5.933801 5.915791 4.644322 5.650991 5.380362 1.798567 1.784044 0.000000 2.938191 5.922675 4.403245 2.631352 3.728227 4.889026 2.173357 3.801960 4.997791 5.721601 1.095010 3.458316 5.930604 2.200763 3.939242 3.457308 3.371466 5.534081 6.760294 5.847320 0.000000 2.947720 5.631245 2.627463 4.396398 3.851806 3.919001 2.173843 5.153443 6.044337 3.394112 3.458692 1.095130 7.500495 3.939044 2.200184 3.456710 5.603197 2.738080 4.357861 3.238443 4.342231 0.000000 5.548560 3.823223 6.828816 5.266369 4.152391 4.723588 6.383896 2.756204 2.143071 6.210023 6.269157 7.488942 1.103472 7.319628 8.380741 8.299961 2.681397 6.771211 6.594804 6.668732 5.644183 7.829636 0.000000 6.119536 3.158029 7.292215 6.273048 4.427372 4.530063 6.697224 3.333184 2.173149 5.873946 6.689762 7.567449 1.105922 7.564097 8.345422 8.337002 3.738585 6.669475 6.163675 6.117562 6.305032 7.857044 1.785522 0.000000 6.095601 3.149211 7.061536 6.133363 4.416331 4.512485 7.141133 3.325973 2.171306 5.854196 7.333125 8.056734 1.105868 8.425023 9.057815 9.216783 3.717824 6.559229 5.941805 6.385733 6.879182 8.178523 1.784803 1.784121 0.000000 5.018032 7.591171 6.190580 5.076025 5.750361 6.601238 3.407849 5.954152 6.923745 7.139773 2.176115 3.939869 7.775856 1.095009 3.449506 2.181781 5.687041 6.988542 8.237634 6.889370 2.538210 5.033805 7.556850 7.856100 8.822682 0.000000 5.023159 7.364995 5.079671 6.180168 5.830922 5.916562 3.407955 6.897620 7.714551 5.450076 3.940104 2.176246 9.032773 3.449561 1.095033 2.181636 7.239657 5.064590 6.409145 4.868182 5.034004 2.537330 9.306670 9.151112 9.871221 4.352583 0.000000 5.772082 8.182787 6.429979 6.421176 6.551122 6.993691 3.869951 7.197260 8.060170 7.017812 3.442498 3.442401 9.133014 2.177213 2.177150 1.095487 7.256901 6.793348 8.080613 6.484159 4.364218 4.363611 9.177849 9.136354 10.128640 2.508591 2.508618 0.000000 C12H12O2S2 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 0 240.25719999999984 AuxInfo=1/0/N:13,10,16,14,15,11,12,8,9,6,7,5,3,4,2,1/E:(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:28SSO1O1C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s1;s5;s2s8;s6;s7;s7;s9;s11;s12;s14s15;s8;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6673411 0.2681936 0.2608540 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= 8256 NPrTT= 40840 LenC2= 7388 LenP2D= 23387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1409.27040844509 -1408.76008142722 0.510327017873 -1409.42507530420 -0.664993876979 -1409.64548767673 -0.220412372537 -1409.79320861582 -0.147720939082 -1409.88289196045 -0.089683344632 -1409.90719262537 -0.024300664923 -1409.91321887761 -0.006026252237 -1409.91393064372 -0.000711766114 -1409.91402341259 -0.000092768862 -1409.91403417966 -0.000010767071 -1409.91403612009 -0.000001940437 -1409.91407113120 -0.000035011111 -1409.91407135873 -0.000000227531 -1409.91407114771 0.000000211030 -1409.91407139884 -0.000000251132 -1409.91407143634 -0.000000037505 -1409.91407143799 -0.000000001649 -1409.91407143813 -0.000000000140 -1409.91407143815 -0.000000000023 -1409.91407143815 -0.000000000001 -1409.91407144 21 1.404746101611e+03 -5.923010046743e+03 1.807046344716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083702. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 4.37D+02 5.88D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 2.13D+02 2.43D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 6.50D-01 1.07D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 4.19D-04 3.34D-03. 67 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 6.40D-08 2.60D-05. 10 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 6.70D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 1.86D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 416 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.462 -6.892 178.751 6.886 -10.350 130.871 339.637 -21.151 434.934 1.219 -46.090 272.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1557.800S 2018-03-29T20:08:25.000+02:00 -88.29167 -88.12854 -18.75597 -18.75537 -9.96542 -9.95979 -9.95528 -9.95203 -9.93749 -9.93709 -9.93372 -9.93352 -9.93273 -9.92470 -9.91670 -9.91136 -7.88331 -7.73012 -5.90308 -5.90139 -5.90043 -5.75210 -5.74739 -5.74161 -0.96121 -0.86964 -0.82675 -0.80719 -0.73014 -0.71843 -0.70409 -0.69860 -0.66863 -0.64353 -0.60389 -0.57464 -0.55873 -0.51432 -0.50401 -0.48421 -0.45935 -0.43499 -0.43246 -0.41550 -0.40505 -0.40365 -0.39922 -0.39600 -0.38725 -0.38390 -0.38069 -0.35711 -0.35029 -0.34465 -0.33469 -0.33088 -0.32555 -0.31932 -0.25990 -0.25349 -0.24470 -0.24406 -0.23362 -0.23139 -0.22720 -0.21513 -0.08183 -0.06798 -0.06686 -0.06207 -0.02548 -0.02083 0.00441 0.01648 0.03308 0.04341 0.07783 0.08410 0.09870 0.10350 0.11434 0.11671 0.12396 0.13636 0.13988 0.14691 0.15405 0.16078 0.16563 0.17015 0.17787 0.19805 0.20267 0.21820 0.23130 0.23454 0.23739 0.24139 0.25693 0.26283 0.27373 0.28668 0.29084 0.30891 0.31981 0.32405 0.32644 0.33410 0.34496 0.35149 0.36005 0.36509 0.37563 0.37724 0.38055 0.38716 0.39644 0.39940 0.41421 0.41747 0.42759 0.43975 0.44498 0.45494 0.46619 0.48220 0.49229 0.50691 0.53238 0.56349 0.56958 0.57364 0.58304 0.59340 0.59714 0.60556 0.62643 0.63968 0.64276 0.66361 0.69412 0.70176 0.73578 0.75917 0.77005 0.79305 0.80548 0.81401 0.84858 0.85660 0.88322 0.88573 0.90257 0.92156 0.93308 0.94828 0.97076 1.01408 1.01830 1.02530 1.03377 1.05084 1.07484 1.07601 1.11149 1.11737 1.14302 1.17056 1.22483 1.24712 1.29054 1.30847 1.32751 1.42607 1.46576 1.52620 5.07393 5.08203 5.10330 5.11865 5.17394 5.25359 7.42714 7.49173 22.25657 22.31796 22.47513 22.51765 22.52922 22.59820 22.61168 22.62127 22.64935 22.67021 22.73218 22.75480 41.43790 41.45516 191.68895 191.75530 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 S S O O C C C C C C C C C C C C H H H H H H H H H H H H 0.860306 0.210685 -0.541990 -0.535426 0.062646 -0.156856 -0.035240 -0.230210 -0.050115 -0.766669 -0.247279 -0.248810 -0.749192 -0.207207 -0.214486 -0.217527 0.299030 0.284159 0.242793 0.240426 0.280767 0.273280 0.243966 0.240568 0.244090 0.240633 0.240684 0.236976 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 S S O O C C C C C C C C C C C C 0.860306 0.210685 -0.541990 -0.535426 0.062646 -0.156856 -0.035240 0.068820 -0.050115 0.000708 0.033487 0.024470 -0.020568 0.033426 0.026198 0.019449 0.00000 1.09795998e-01 -5.69841096e-01 -2.37181991e+00 2.06461918e+02 -6.89191474e+00 1.78751478e+02 6.88604940e+00 -1.03495118e+01 1.30870840e+02 -6.8887 -0.0020 -0.0012 0.0007 3.9826 5.3447 20.9888 36.9681 42.1925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8811 36.9577 42.1787 103.4331 125.3723 134.1784 145.9620 157.2771 161.5831 201.0478 228.6014 234.9724 246.6421 267.6451 304.4736 339.4447 391.7134 398.8657 403.9590 452.9044 480.0906 485.4856 511.6285 603.0294 611.8999 619.9173 655.0622 660.2916 692.8927 751.0640 763.5798 791.2923 851.9426 872.0181 918.1804 933.5339 974.7564 979.5672 981.7364 997.4659 1004.2998 1009.0609 1041.1428 1045.0119 1049.3742 1076.8621 1131.3917 1145.6966 1173.0735 1176.4733 1178.4411 1301.6462 1306.1435 1383.5971 1400.4102 1401.8790 1435.5213 1453.1527 1458.8572 1460.2651 1468.6014 1480.2700 1556.7156 1574.7260 1578.2134 1605.4414 2976.4108 2980.0357 3058.6967 3062.6696 3090.2379 3090.6432 3135.7789 3145.9596 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