Gaussian 09 GINC-KIMIK2080 CBGUSER 000283868 EM64L-G09RevD.01 26-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 279.1775031999998 0 1 AuxInfo=1/0/N:18,19,12,13,14,15,16,17,9,11,10,2,7,8,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:30SFOOO1O1O1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;;;s1;s1;;;;s3s4s9;s1;s9;s9;s11s12;s11s13;s3s7;s4s8;s16;s17;s10;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26782.inp" -scrdir="/scratch/" chk=000283868.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283868 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 32 19 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 3 4 4 7 8 9 9 9 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 2 5 6 11 10 16 10 17 16 17 10 12 13 20 14 15 14 21 15 22 23 24 18 19 25 26 27 28 29 30 1.5818 1.4307 1.4313 1.7218 1.4342 1.4017 1.4573 1.3895 1.2018 1.2065 1.5109 1.4032 1.3995 1.1143 1.4001 1.3988 1.3959 1.0962 1.3976 1.0931 1.0971 1.0969 1.4833 1.483 1.103 1.1036 1.1031 1.1037 1.1035 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 5 5 6 10 10 10 10 12 3 3 3 4 4 9 1 1 14 9 9 14 9 9 15 11 11 12 11 11 13 3 3 7 4 4 8 16 16 16 25 25 26 17 17 17 28 28 29 1 1 1 1 1 1 3 4 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 11 6 11 11 16 17 12 13 13 4 9 20 9 20 20 14 15 15 14 21 21 15 22 22 12 23 23 13 24 24 7 18 18 8 19 19 25 26 27 26 27 27 28 29 30 29 30 30 103.5213 103.4456 101.7331 123.0865 111.1481 110.9851 118.737 118.2099 117.7739 121.6275 120.598 102.1645 107.8701 111.5432 108.6071 110.0991 115.6611 119.9127 119.7686 120.3162 119.5446 120.1342 120.3182 119.5766 119.7241 120.699 119.9776 120.3439 119.6768 119.9829 120.3269 119.6881 121.1205 107.7964 131.0731 120.5478 108.7585 130.6809 110.9374 110.6502 112.7802 107.0419 107.8301 107.3534 110.6198 112.5762 111.0188 107.3584 107.0964 107.9363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 6 6 16 16 16 10 10 17 17 17 10 10 12 12 12 13 13 13 10 10 13 13 10 10 12 12 1 1 15 15 1 1 14 14 9 9 21 21 9 9 22 22 3 3 3 7 7 7 4 4 4 8 8 8 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 11 11 10 10 10 16 16 10 10 10 17 17 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 14 15 14 15 14 15 4 9 20 7 18 3 9 20 8 19 3 4 20 3 4 20 14 21 14 21 15 22 15 22 12 23 12 23 13 24 13 24 11 23 11 23 11 24 11 24 25 26 27 25 26 27 28 29 30 28 29 30 -89.558 91.0221 20.0986 -159.3213 160.9292 -18.4907 85.2847 -160.3564 -32.2987 4.7048 -176.3265 -149.2275 96.9568 -30.6155 -7.0298 174.1393 168.3294 -81.662 42.6725 -11.9339 98.0747 -137.5908 -179.7528 0.8786 0.5076 -178.861 179.7086 -0.5099 -0.562 179.2195 -179.9511 -0.4208 -0.5345 178.9958 179.8974 0.439 0.48 -178.9784 0.0418 -179.4917 179.4092 -0.1243 0.067 179.5288 -179.7124 -0.2505 -123.1688 118.1764 -2.0873 55.6599 -62.9949 176.7415 -112.3197 7.7906 128.925 69.008 -170.8817 -49.7473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 180 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8365 LenP2D= 26703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.33D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00033 0.00091 0.00665 0.01214 0.01418 0.01542 0.01840 0.01858 0.02043 0.02099 0.02110 0.02114 0.02119 0.02125 0.02177 0.02502 0.04240 0.04558 0.06585 0.07167 0.07443 0.07580 0.07706 0.09353 0.10021 0.10424 0.12308 0.14072 0.15562 0.15910 0.15991 0.16006 0.16011 0.16019 0.16046 0.16394 0.16524 0.16573 0.19423 0.20977 0.21412 0.22096 0.23467 0.23697 0.24636 0.24780 0.24985 0.25013 0.25051 0.25088 0.25672 0.25716 0.26404 0.27911 0.29434 0.32248 0.33042 0.33167 0.33278 0.33302 0.33366 0.33393 0.33493 0.33738 0.34017 0.34042 0.34167 0.34441 0.34551 0.36438 0.41342 0.41958 0.42559 0.44618 0.45425 0.45752 0.46179 0.46466 0.47210 0.68872 1.00929 1.02959 1.04941 RFO step: Lambda=-2.07501390D-08. 1 2 3 0.00264787 0.00000320 0.00000000 0.00000276 0.00000002 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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.51068 3.03513 3.03598 3.53914 2.74410 2.69898 2.82734 2.67381 2.35011 2.36039 2.85867 2.67900 2.67639 2.08900 2.65313 2.65362 2.66589 2.06953 2.66519 2.06517 2.06743 2.06770 2.84735 2.84958 2.07703 2.08763 2.08381 2.08854 2.08214 2.07779 1.84779 1.84859 1.70158 2.13895 1.93610 1.93312 2.02130 2.02034 2.06296 2.11646 2.10341 1.83790 1.90591 1.94221 1.92550 1.87380 1.97355 2.05653 2.05386 2.17277 2.09933 2.08950 2.09429 2.09781 2.08652 2.09878 2.04539 2.11579 2.12197 2.04765 2.11176 2.12375 2.13346 1.91523 2.23446 2.13846 1.92454 2.22019 1.91564 1.91298 1.92935 1.90741 1.92401 1.87390 1.90551 1.93339 1.91589 1.87810 1.90031 1.92986 -1.56020 1.58864 0.36349 -2.77086 2.79925 -0.33510 1.34537 -2.87025 -0.67943 0.04065 -3.09380 -2.49271 1.73610 -0.42151 -0.15586 2.98449 2.73740 -1.53379 0.56483 -0.43302 1.57897 -2.60558 3.11592 -0.01371 0.00293 -3.12670 -3.11543 0.03986 -0.00332 -3.13122 -3.12989 0.00321 0.00393 3.13702 3.12952 -0.00410 -0.00431 -3.13792 -0.00309 -3.13615 3.12651 -0.00655 0.00385 3.13740 3.13165 -0.01798 -2.98851 1.19970 -0.86250 0.16075 -1.93423 2.28676 -1.35092 0.71425 2.85044 1.78936 -2.42867 -0.29247 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00005 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 0.00001 0.00001 0.00001 -0.00002 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 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00019 0.00012 0.00011 -0.00025 -0.00012 0.00011 0.00023 -0.00018 -0.00004 0.00005 -0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00004 0.00015 0.00000 -0.00007 -0.00001 0.00000 -0.00002 0.00014 -0.00014 0.00000 -0.00015 0.00000 0.00008 0.00005 -0.00003 0.00004 0.00000 0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00005 0.00003 0.00003 -0.00006 0.00000 -0.00003 0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00010 0.00002 0.00006 -0.00098 -0.00089 -0.00090 -0.00082 -0.00100 -0.00092 0.00107 0.00104 0.00115 0.00016 0.00007 -0.00153 -0.00147 -0.00153 0.00083 0.00063 -0.00163 -0.00178 -0.00176 -0.00157 -0.00173 -0.00170 0.00013 0.00020 0.00008 0.00014 -0.00005 -0.00010 0.00001 -0.00004 0.00012 0.00005 0.00003 -0.00004 -0.00003 -0.00001 0.00006 0.00008 -0.00010 -0.00003 -0.00016 -0.00009 -0.00008 -0.00009 -0.00003 -0.00004 0.00009 0.00012 0.00015 -0.00001 0.00002 0.00005 0.00094 0.00083 0.00090 0.00072 0.00062 0.00069 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00011 -0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00007 0.00000 0.00003 -0.00002 0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00007 0.00006 0.00000 -0.00004 -0.00006 0.00009 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00005 -0.00009 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00002 0.00004 -0.00008 0.00005 -0.00065 -0.00071 -0.00062 -0.00067 -0.00059 -0.00064 0.00009 0.00004 0.00021 -0.00024 -0.00017 -0.00017 -0.00019 -0.00024 0.00006 0.00009 -0.00054 -0.00062 -0.00066 -0.00056 -0.00064 -0.00068 -0.00004 0.00004 -0.00002 0.00005 -0.00004 0.00006 -0.00006 0.00004 -0.00013 -0.00004 -0.00007 0.00001 0.00005 0.00006 0.00000 0.00001 0.00008 0.00000 0.00001 -0.00007 0.00007 0.00006 -0.00003 -0.00004 0.00035 0.00035 0.00036 0.00043 0.00043 0.00044 -0.00132 -0.00127 -0.00119 -0.00130 -0.00125 -0.00117 -0.00022 0.00011 0.00010 -0.00027 -0.00015 0.00017 0.00034 -0.00020 -0.00004 0.00008 -0.00004 -0.00004 0.00005 -0.00003 0.00000 0.00005 0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00005 -0.00010 0.00015 0.00002 -0.00010 0.00000 0.00003 -0.00004 0.00018 -0.00017 -0.00002 -0.00023 0.00006 0.00009 0.00001 -0.00009 0.00013 -0.00001 0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00005 -0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00006 0.00007 0.00008 -0.00015 0.00004 -0.00004 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00005 -0.00003 -0.00006 -0.00006 0.00011 -0.00163 -0.00160 -0.00153 -0.00149 -0.00159 -0.00155 0.00116 0.00108 0.00135 -0.00009 -0.00010 -0.00171 -0.00166 -0.00177 0.00089 0.00071 -0.00217 -0.00240 -0.00242 -0.00213 -0.00236 -0.00238 0.00010 0.00023 0.00006 0.00020 -0.00009 -0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00005 -0.00003 0.00002 0.00005 0.00006 0.00008 -0.00002 -0.00003 -0.00015 -0.00016 -0.00001 -0.00003 -0.00006 -0.00009 0.00044 0.00047 0.00051 0.00042 0.00046 0.00049 -0.00039 -0.00044 -0.00029 -0.00058 -0.00063 -0.00048 3.51046 3.03524 3.03609 3.53887 2.74396 2.69915 2.82768 2.67361 2.35007 2.36047 2.85862 2.67896 2.67644 2.08897 2.65313 2.65367 2.66590 2.06952 2.66515 2.06518 2.06744 2.06770 2.84732 2.84961 2.07703 2.08763 2.08380 2.08857 2.08212 2.07778 1.84784 1.84849 1.70173 2.13898 1.93601 1.93312 2.02133 2.02030 2.06314 2.11629 2.10339 1.83767 1.90597 1.94229 1.92551 1.87371 1.97368 2.05653 2.05392 2.17271 2.09932 2.08950 2.09430 2.09782 2.08652 2.09875 2.04544 2.11573 2.12198 2.04767 2.11175 2.12374 2.13345 1.91519 2.23452 2.13853 1.92461 2.22004 1.91568 1.91294 1.92935 1.90739 1.92405 1.87390 1.90550 1.93344 1.91586 1.87804 1.90025 1.92996 -1.56183 1.58704 0.36197 -2.77235 2.79767 -0.33665 1.34653 -2.86917 -0.67808 0.04056 -3.09390 -2.49442 1.73444 -0.42328 -0.15496 2.98520 2.73523 -1.53620 0.56241 -0.43515 1.57661 -2.60797 3.11602 -0.01348 0.00299 -3.12651 -3.11552 0.03982 -0.00337 -3.13122 -3.12990 0.00321 0.00388 3.13699 3.12954 -0.00405 -0.00425 -3.13784 -0.00310 -3.13618 3.12637 -0.00672 0.00384 3.13737 3.13159 -0.01807 -2.98808 1.20017 -0.86200 0.16117 -1.93377 2.28725 -1.35130 0.71381 2.85015 1.78878 -2.42929 -0.29295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.009922 0.002648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.585471e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 3 4 4 7 8 9 9 9 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 2 5 6 11 10 16 10 17 16 17 10 12 13 20 14 15 14 21 15 22 23 24 18 19 25 26 27 28 29 30 1.8578 1.6061 1.6066 1.8728 1.4521 1.4282 1.4962 1.4149 1.2436 1.2491 1.5127 1.4177 1.4163 1.1055 1.404 1.4042 1.4107 1.0951 1.4104 1.0928 1.094 1.0942 1.5068 1.5079 1.0991 1.1047 1.1027 1.1052 1.1018 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 5 5 6 10 10 10 10 12 3 3 3 4 4 9 1 1 14 9 9 14 9 9 15 11 11 12 11 11 13 3 3 7 4 4 8 16 16 16 25 25 26 17 17 17 28 28 29 1 1 1 1 1 1 3 4 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 11 6 11 11 16 17 12 13 13 4 9 20 9 20 20 14 15 15 14 21 21 15 22 22 12 23 23 13 24 24 7 18 18 8 19 19 25 26 27 26 27 27 28 29 30 29 30 30 105.8706 105.9163 97.4931 122.5531 110.9306 110.7595 115.8119 115.757 118.1987 121.2641 120.5164 105.3039 109.2007 111.2803 110.323 107.3607 113.0761 117.8306 117.6774 124.4906 120.2828 119.7195 119.9942 120.1954 119.5485 120.2514 117.1923 121.226 121.5799 117.3219 120.9947 121.6818 122.2385 109.7347 128.0253 122.5246 110.2679 127.2075 109.758 109.6059 110.5435 109.2868 110.2378 107.3668 109.1774 110.7751 109.7722 107.6071 108.8796 110.5727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 6 6 16 16 16 10 10 17 17 17 10 10 12 12 12 13 13 13 10 10 13 13 10 10 12 12 1 1 15 15 1 1 14 14 9 9 21 21 9 9 22 22 3 3 3 7 7 7 4 4 4 8 8 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 11 11 11 11 11 11 10 10 10 16 16 10 10 10 17 17 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 14 15 14 15 14 15 4 9 20 7 18 3 9 20 8 19 3 4 20 3 4 20 14 21 14 21 15 22 15 22 12 23 12 23 13 24 13 24 11 23 11 23 11 24 11 24 25 26 27 25 26 27 28 29 30 28 29 -89.3927 91.0222 20.8266 -158.7586 160.3855 -19.1997 77.0842 -164.4531 -38.9287 2.329 -177.2618 -142.8218 99.4712 -24.1507 -8.93 170.9985 156.8415 -87.88 32.3626 -24.81 90.4685 -149.2889 178.5293 -0.7856 0.1679 -179.147 -178.5008 2.2836 -0.1903 -179.4059 -179.3294 0.1839 0.2249 179.7382 179.308 -0.2347 -0.2469 -179.7896 -0.1769 -179.6884 179.136 -0.3754 0.2205 179.7599 179.4305 -1.0301 -171.2292 68.7375 -49.4178 9.2102 -110.8231 131.0216 -77.4018 40.9233 163.3182 102.5225 -139.1524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.1775031999998 AuxInfo=1/0/N:18,19,12,13,14,15,16,17,9,11,10,2,7,8,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:30SFOOO1O1O1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;;;s1;s1;;;;s3s4s9;s1;s9;s9;s11s12;s11s13;s3s7;s4s8;s16;s17;s10;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.581765 0.000000 6.631560 7.059797 0.000000 6.628675 7.404418 2.249721 0.000000 1.430692 2.367927 7.496278 7.125206 0.000000 1.431332 2.367185 7.049799 7.218566 2.516226 0.000000 8.572878 8.854792 2.269380 3.189975 9.297071 9.160008 0.000000 7.090980 7.752267 3.986696 2.256221 7.205826 8.028762 4.080258 0.000000 4.509216 5.073963 2.381067 2.410711 5.200417 5.195164 4.142014 3.386569 0.000000 6.019486 6.527023 1.434159 1.457271 6.662396 6.675732 2.723534 2.706410 1.510898 0.000000 1.721808 2.564033 4.955265 4.958148 2.605567 2.603558 6.868929 5.536713 2.787410 4.297741 0.000000 4.004705 4.579151 3.675488 3.141211 4.356323 5.006700 5.081612 3.192986 1.403218 2.495540 2.421111 0.000000 4.004089 4.589370 2.703503 3.336566 5.005932 4.347246 4.850784 4.724397 1.399507 2.541479 2.421527 2.434512 0.000000 2.707221 3.370288 4.790214 4.388419 2.972003 3.863192 6.391085 4.451066 2.418543 3.784729 1.400056 1.395916 2.803948 0.000000 2.704217 3.381759 4.095482 4.531410 3.858190 2.959883 6.210841 5.649419 2.417179 3.816249 1.398784 2.803632 1.397596 2.427719 0.000000 7.979105 8.302665 1.401658 3.014115 8.834969 8.411077 1.201766 4.481739 3.677085 2.440169 6.302604 4.853891 4.076419 6.054794 5.454352 0.000000 7.185200 7.992632 3.500429 1.389476 7.427535 7.940598 3.822858 1.206543 3.273297 2.443067 5.586028 3.469120 4.428324 4.721863 5.464941 4.028610 0.000000 8.627598 8.919463 2.331488 4.174645 9.636087 8.844207 2.446827 5.898056 4.673222 3.687230 7.039976 5.983338 4.667131 7.046307 5.973701 1.483335 5.316752 0.000000 8.145172 9.121434 4.485394 2.335665 8.325710 8.779566 4.709573 2.447010 4.495843 3.706493 6.628044 4.735517 5.458438 5.856787 6.455334 4.882639 1.483028 5.981385 0.000000 6.560530 6.896634 2.114751 2.116933 7.100010 7.371271 2.414139 2.406284 2.232194 1.114317 4.868734 2.779372 3.410973 4.134860 4.583097 2.601494 2.573704 4.023660 3.973466 0.000000 4.873965 5.389750 4.058826 3.146515 4.988347 5.977834 5.008258 2.434847 2.171449 2.685944 3.417275 1.096220 3.426485 2.166843 3.899775 5.037866 3.043105 6.330662 4.364935 2.607239 0.000000 4.873900 5.404439 2.327807 3.481781 5.975068 4.979701 4.576334 5.237410 2.161145 2.754541 3.417068 3.421396 1.093110 3.896978 2.169805 3.604179 4.763423 3.888381 5.668214 3.700217 4.323287 0.000000 2.865363 3.448007 5.774512 5.164762 2.599743 4.200910 7.205149 4.803519 3.412931 4.655597 2.171547 2.160688 3.900964 1.097069 3.423164 6.985149 5.250915 8.052823 6.344682 4.850022 2.492468 4.993958 0.000000 2.860463 3.468281 4.725381 5.380161 4.190187 2.579438 6.917957 6.683031 3.410922 4.700965 2.170047 3.900441 2.162144 3.423054 1.096860 6.038254 6.408707 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0.76184 0.39444 0.89840 0.84732 0.85769 -0.18347 0.04677 -0.05918 1.17447 0.81394 0.75487 0.65026 0.90258 0.68916 0.91871 0.06773 0.01054 0.17058 1.17418 0.81391 0.74897 0.56916 0.85032 0.91763 0.92427 -0.07082 0.14252 0.12543 1.17435 0.81398 0.75273 0.56949 0.92453 0.84818 0.85791 0.01997 0.20206 0.19093 1.17435 0.81398 0.75305 0.56148 0.93118 0.84228 0.85459 0.03547 0.19239 0.18654 1.17437 0.81398 0.75309 0.55504 0.94301 0.83439 0.84281 0.02149 0.14387 0.14087 1.17437 0.81399 0.75323 0.55146 0.93119 0.83360 0.85547 -0.03330 0.17030 0.15630 1.17462 0.81397 0.81673 0.18681 0.78524 0.83227 0.84465 0.08442 0.06628 0.08412 1.17460 0.81400 0.81748 0.18203 0.75928 0.83582 0.87288 0.12135 0.04421 0.05245 1.17413 0.81434 0.72688 0.71328 0.95315 0.90046 0.91051 0.22000 0.17604 0.18695 1.17413 0.81435 0.72658 0.71460 0.93001 0.91485 0.91961 0.20831 0.17978 0.18956 0.49829 0.21263 0.50772 0.19671 0.50942 0.20470 0.50712 0.20967 0.50733 0.21018 0.50189 0.24284 0.50125 0.24260 0.50450 0.23412 0.50076 0.24171 0.50357 0.23208 0.50245 0.24629 -6.6055 0.4789 -2.3309 7.0211 -148.4082 -105.8534 -120.0928 -4.0207 13.7658 0.2875 -23.6234 18.9314 4.6920 -4.0207 13.7658 0.2875 -292.4349 -28.9077 -12.1412 -90.3875 -12.8930 -41.7135 -34.7495 -1.2744 -31.6861 1.7244 -8169.2138 -1536.3470 -552.4730 -231.9210 228.0196 -209.9080 168.8728 15.7209 144.2359 -1366.6358 -1377.2801 -386.9522 43.7468 46.4763 -115.9156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.1775031999998 AuxInfo=1/0/N:18,19,12,13,14,15,16,17,9,11,10,2,7,8,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:30SFOOO1O1O1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;;;s1;s1;;;;s3s4s9;s1;s9;s9;s11s12;s11s13;s3s7;s4s8;s16;s17;s10;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.857771 0.000000 6.802889 7.163621 0.000000 6.790309 7.633310 2.343930 0.000000 1.606121 2.768190 7.772351 7.379994 0.000000 1.606574 2.769363 7.314624 7.413471 2.817372 0.000000 8.798271 9.086477 2.341255 3.074880 9.555322 9.495199 0.000000 7.306645 8.057610 4.040123 2.337220 7.453706 8.315870 3.849369 0.000000 4.640094 5.227043 2.417003 2.469622 5.424522 5.417879 4.194677 3.474174 0.000000 6.152001 6.674804 1.452116 1.496162 6.878704 6.888317 2.736279 2.758684 1.512741 0.000000 1.872832 2.804686 4.977124 4.980601 2.869888 2.867320 6.933343 5.616259 2.767310 4.279403 0.000000 4.125244 4.731140 3.697141 3.271398 4.545747 5.247796 5.080969 3.337456 1.417665 2.514935 2.402396 0.000000 4.124557 4.744151 2.785634 3.334725 5.248263 4.533896 4.998499 4.797169 1.416286 2.553051 2.403958 2.460634 0.000000 2.816696 3.544241 4.842524 4.510567 3.151666 4.111958 6.438658 4.594873 2.452945 3.820511 1.403976 1.410728 2.848222 0.000000 2.814697 3.560764 4.179887 4.556200 4.108201 3.138613 6.372160 5.752935 2.450352 3.844686 1.404237 2.845498 1.410356 2.485126 0.000000 8.193500 8.460608 1.428239 3.000276 9.121156 8.735389 1.243625 4.390464 3.720997 2.440204 6.358640 4.856822 4.211736 6.105019 5.599202 0.000000 7.386641 8.283938 3.556881 1.414919 7.696157 8.183054 3.562295 1.249064 3.343936 2.465838 5.648285 3.626174 4.456406 4.877369 5.527874 3.932171 0.000000 8.953002 9.116444 2.400725 4.262209 10.051795 9.295677 2.474975 5.876529 4.797986 3.745042 7.204114 6.058710 4.912874 7.182706 6.235526 1.506752 5.318481 0.000000 8.429432 9.508845 4.615939 2.398760 8.681545 9.083378 4.411730 2.472233 4.636254 3.778490 6.777120 4.970348 5.550898 6.102880 6.588347 4.818582 1.507930 6.037916 0.000000 6.657522 7.020014 2.120343 2.108923 7.237829 7.577334 2.457539 2.334872 2.195749 1.105454 4.814832 2.700326 3.435842 4.090247 4.612778 2.603883 2.498261 4.048981 3.935720 0.000000 4.992234 5.529642 4.051938 3.319188 5.152707 6.223447 4.929780 2.628929 2.179104 2.702598 3.403928 1.095149 3.448909 2.175820 3.940510 4.978438 3.260875 6.327197 4.651470 2.481645 0.000000 4.990878 5.541050 2.438020 3.435960 6.222480 5.140714 4.772316 5.283333 2.174114 2.761977 3.404614 3.445812 1.092841 3.940900 2.176327 3.794039 4.748788 4.213604 5.705591 3.752678 4.343448 0.000000 2.935332 3.594966 5.823730 5.322964 2.709571 4.428160 7.234897 4.989653 3.454198 4.705336 2.181888 2.191706 3.942030 1.094037 3.468847 7.019873 5.457672 8.162772 6.649315 4.807368 2.531200 5.034787 0.000000 2.927681 3.619317 4.843349 5.393437 4.414879 2.683948 7.133905 6.778069 3.452634 4.742220 2.179807 3.939383 2.192553 3.467304 1.094178 6.239675 6.456748 6.661981 7.420174 5.577795 5.034439 2.535676 4.358122 0.000000 9.973742 10.070302 3.346387 5.020478 11.038354 10.364505 2.649892 6.398885 5.736292 4.568063 8.209867 6.921575 5.963260 8.102636 7.291655 2.144305 5.905345 1.099118 6.543637 4.675496 7.073119 5.303096 9.041930 7.740127 0.000000 9.080821 9.410083 2.728336 4.286016 10.217758 9.264269 3.123424 6.190386 5.049000 4.066645 7.368321 6.396238 4.983343 7.468342 6.286973 2.146576 5.431916 1.104724 5.937245 4.588186 6.750918 4.140890 8.492671 6.608234 1.797382 0.000000 8.563268 8.552615 2.590887 4.794640 9.760623 8.859553 3.229294 6.407360 4.769522 3.997714 6.906852 6.029743 4.685286 7.017697 5.889467 2.156936 5.942421 1.102707 6.810369 4.337425 6.418417 3.955319 8.012211 6.220182 1.806247 1.778653 0.000000 9.299443 10.289399 4.675054 2.796774 9.648375 9.913865 4.036781 3.070361 5.219908 4.113103 7.579509 5.723584 6.098623 6.946075 7.260666 4.559836 2.142491 5.665784 1.105209 4.206780 5.401578 6.093437 7.551854 8.057115 6.021598 5.539302 6.559866 0.000000 8.162945 9.384643 4.752031 2.542338 8.472201 8.646153 4.972938 3.262736 4.674015 4.023820 6.591704 5.116519 5.348070 6.107205 6.303838 5.135377 2.160210 6.212297 1.101819 4.450258 5.007593 5.433246 6.714593 7.028750 6.825468 5.937085 6.941257 1.781066 0.000000 8.839382 9.964606 5.577740 3.328734 8.898168 9.584940 5.239127 2.652026 5.337280 4.595654 7.278628 5.413008 6.342421 6.469010 7.271536 5.772672 2.145817 7.050587 1.099518 4.596463 4.935603 6.618570 6.854763 8.146633 7.508732 7.003969 7.819189 1.793560 1.809518 0.000000 0.6210811 0.1474128 0.1299856 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= 211 211 212 212 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 50517 LenC2= 8283 LenP2D= 26245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.55D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1372.84108495415 -1372.67140412240 0.169680831755 -1373.30870745756 -0.637303335162 -1373.38610316930 -0.077395711742 -1373.51878122337 -0.132678054069 -1373.53942912729 -0.020647903923 -1373.54298571446 -0.003556587172 -1373.54317150469 -0.000185790226 -1373.54319134592 -0.000019841227 -1373.54319486075 -0.000003514836 -1373.54327072427 -0.000075863516 -1373.54327066699 0.000000057284 -1373.54327090933 -0.000000242347 -1373.54327100045 -0.000000091116 -1373.54327102770 -0.000000027256 -1373.54327102962 -0.000000001916 -1373.54327102966 -0.000000000043 -1373.54327102967 -0.000000000002 -1373.54327103 18 1.370677202190e+03 -6.443972516040e+03 2.094140754398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59880920e+00 1.88406695e-01 -9.17054168e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 9 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.099720917 -0.007459606 0.003413391 0.025576515 0.103682539 0.096269941 0.016295789 0.009888555 -0.008112709 -0.005698280 -0.000810826 -0.017928784 0.083398698 -0.166968870 0.073107165 0.054192025 0.073182176 -0.177672858 -0.042423623 -0.024297672 0.049512047 0.013146279 -0.016061664 0.066705740 -0.010593977 0.000601772 0.010086322 0.001165198 0.006895511 0.000233831 -0.058826302 -0.002847656 0.004484773 -0.000559909 -0.005383757 0.005755735 -0.002576083 0.004693070 -0.006922635 0.009902499 -0.010561796 0.011162914 0.005621384 0.010926727 -0.011963999 0.033172910 0.018470077 -0.036277715 -0.009133167 0.010254493 -0.048244108 -0.008722894 0.016450130 -0.013685006 -0.008497183 -0.017182721 -0.012740262 0.003995256 -0.001676889 -0.003993225 0.000567355 0.001566515 -0.000382766 0.000752533 -0.000021436 0.001330370 0.000483286 0.001057552 -0.001092885 0.000847212 -0.000947876 0.000933586 -0.001911015 -0.000755616 0.001953951 -0.001879580 -0.000928193 0.001611757 0.000060336 -0.003157647 0.003419715 -0.000241753 -0.000267307 0.002491348 0.001328945 0.002338266 0.003719238 0.000278463 -0.000677850 0.002825128 0.177672858 0.038326464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1373.65018227243 -1373.65024709101 -0.000064818580 -1373.65023851558 0.000008575435 -1373.65024793381 -0.000009418226 -1373.65024793091 0.000000002896 -1373.65024812230 -0.000000191390 -1373.65024814777 -0.000000025470 -1373.65024814939 -0.000000001623 -1373.65024814952 -0.000000000127 -1373.65024814952 -0.000000000001 -1373.65024814954 -0.000000000014 -1373.65024815 11 1.368275269932e+03 -6.334294941716e+03 2.041361673445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.344123 -24.260805 -18.840024 -18.832456 -18.814564 -18.814546 -18.796006 -18.788159 -10.064292 -10.057752 -10.048939 -9.997132 -9.968837 -9.965565 -9.965439 -9.956400 -9.956135 -9.933353 -9.926592 -7.934828 -5.954711 -5.953243 -5.951907 -1.063430 -1.054757 -1.026453 -1.000246 -0.976189 -0.948844 -0.933162 -0.841180 -0.771237 -0.732763 -0.729311 -0.709995 -0.683546 -0.640176 -0.609678 -0.576133 -0.564081 -0.539549 -0.520980 -0.490351 -0.472565 -0.466465 -0.462729 -0.458863 -0.444179 -0.440903 -0.434837 -0.434151 -0.427864 -0.425171 -0.414818 -0.392236 -0.388540 -0.385143 -0.379027 -0.365745 -0.360603 -0.352461 -0.351804 -0.334279 -0.330725 -0.324128 -0.313907 -0.302851 -0.294816 -0.289243 -0.286366 -0.278888 -0.277938 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74109 1.22730 0.97833 1.00460 1.17567 0.52735 1.79820 1.79551 1.79595 0.20866 0.20902 0.20831 0.71957 0.67907 0.69396 0.45793 0.38006 0.30858 1.13116 0.86131 1.02640 0.95761 1.39061 1.18275 1.27346 0.54940 0.46909 0.50179 1.13241 0.85924 0.95041 0.90699 1.05779 1.13205 1.22877 0.23860 0.34267 0.43066 1.13247 0.85919 0.95640 0.90018 1.23062 0.99707 1.17335 0.44197 0.17948 0.37036 1.13291 0.85880 0.98997 1.01184 1.19593 0.93357 1.12030 0.45977 0.33934 0.43226 1.13290 0.85880 0.98975 1.01173 1.23015 1.16328 0.85681 0.47846 0.45783 0.29707 1.13255 0.85913 0.97988 0.85732 1.21444 1.12690 1.03173 0.37886 0.32959 0.30331 1.13254 0.85915 0.97618 0.86230 1.06129 1.26385 1.05122 0.38008 0.43335 0.22420 1.17438 0.81393 0.75947 0.41244 0.89380 0.82794 0.87004 -0.18520 0.08373 -0.10172 1.17451 0.81392 0.75319 0.65625 0.89369 0.68189 0.91838 0.06003 0.00592 0.18100 1.17446 0.81387 0.75452 0.61068 0.75496 0.89310 0.92394 -0.05358 0.15884 0.07158 1.17439 0.81400 0.75478 0.57908 0.91455 0.82002 0.87666 0.04204 0.20220 0.18726 1.17439 0.81399 0.75483 0.56775 0.92099 0.81941 0.86977 0.04341 0.19433 0.17440 1.17438 0.81402 0.75497 0.55456 0.93309 0.81574 0.86635 0.03148 0.15930 0.12212 1.17438 0.81403 0.75460 0.55564 0.92265 0.81628 0.87682 -0.01431 0.17484 0.14404 1.17473 0.81398 0.81682 0.22954 0.77362 0.84822 0.78800 0.08092 0.05374 0.11062 1.17472 0.81400 0.81796 0.22127 0.74481 0.81677 0.85158 0.13110 0.04954 0.05152 1.17415 0.81433 0.72714 0.71861 0.94748 0.88389 0.92026 0.20938 0.16199 0.19448 1.17416 0.81434 0.72770 0.71722 0.92321 0.90294 0.92418 0.20043 0.17326 0.18916 0.50244 0.20575 0.50801 0.20106 0.50962 0.20813 0.50559 0.20392 0.50583 0.20502 0.50428 0.24134 0.50067 0.24190 0.50234 0.24173 0.50019 0.23907 0.50315 0.24341 0.50419 0.24466 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S F O O O O O O C C C C C C C C C C C H H H H H H H H H H H 1.090853 -0.343596 -0.279580 -0.241086 -0.474681 -0.476782 -0.213710 -0.244150 0.451179 -0.138772 -0.102367 -0.364982 -0.333264 -0.226010 -0.218959 0.309813 0.326735 -0.751715 -0.746603 0.291804 0.290927 0.282251 0.290487 0.289148 0.254375 0.257426 0.255927 0.260740 0.253442 0.251149 0.00000 -2.73059639e+00 1.35504081e-01 -1.07260874e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9405 0.3444 -2.7263 7.4647 -151.9877 -108.6939 -119.5216 -8.9012 10.9509 -0.2994 -25.2533 18.0405 7.2128 -8.9012 10.9509 -0.2994 -336.8375 -28.5909 -3.8323 -103.7397 -15.2554 -46.0141 -41.6227 -0.2769 -30.0754 -8.4726 -8834.3000 -1560.0232 -579.9438 -386.6666 171.0779 -248.2741 147.6252 22.9074 125.4297 -1467.5939 -1489.2502 -392.0078 37.3785 30.4153 -125.1296 0 -1373.6502481 3.078E-9 1.657E-5 -18.7751948,13.4126795,5.3625153,-6.6178364,8.1417439,-0.2226221 C01 [X(C11H11F1O6S1)] -2.7305964 0.1355041 -1.0726087 @ -0.000013197 -0.000004002 0.000011267 0.000000779 -0.000002734 -0.000011528 0.000021537 -0.000021171 -0.000007741 -0.000020409 -0.000057320 -0.000022463 -0.000005010 -0.000000104 0.000007591 0.000002580 0.000002506 0.000001805 0.000009376 0.000004482 -0.000004962 -0.000006219 -0.000013821 0.000029428 -0.000011145 -0.000023280 0.000011034 0.000029260 0.000074116 0.000038351 0.000021152 -0.000009155 0.000006878 -0.000003631 0.000005690 -0.000009588 0.000010338 0.000003670 -0.000003527 -0.000004570 -0.000013674 -0.000009651 -0.000006198 0.000015240 0.000008721 -0.000037261 0.000005902 0.000009881 0.000008942 0.000032224 -0.000053941 -0.000003827 0.000002578 0.000018921 0.000024245 -0.000017132 -0.000000936 -0.000007126 -0.000006286 -0.000007656 0.000002403 -0.000002089 0.000000966 0.000001062 0.000000907 0.000001505 0.000002421 -0.000003128 -0.000001303 -0.000000247 0.000000560 0.000002497 0.000002675 0.000000502 -0.000001242 0.000007774 0.000003778 -0.000001968 0.000003636 0.000000745 -0.000000362 -0.000011010 0.000002716 -0.000004464 -0.000011832 0.000011787 -0.000005347 -0.000006498 0.000006492 -0.000002165 279.1775031999998 AuxInfo=1/0/N:18,19,12,13,14,15,16,17,9,11,10,2,7,8,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:30SFOOO1O1O1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;;;s1;s1;;;;s3s4s9;s1;s9;s9;s11s12;s11s13;s3s7;s4s8;s16;s17;s10;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000283868 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H11FO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.1775031999998 0 1 AuxInfo=1/0/N:18,19,12,13,14,15,16,17,9,11,10,2,7,8,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:30SFOOO1O1O1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;;;s1;s1;;;;s3s4s9;s1;s9;s9;s11s12;s11s13;s3s7;s4s8;s16;s17;s10;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28036.inp" -scrdir="/scratch/" chk=000283868-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 000283868 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 32 19 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000042 0.108798 0.031431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056156e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1551.0077008451 220 512 220 75 75 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.1775031999998 AuxInfo=1/0/N:18,19,12,13,14,15,16,17,9,11,10,2,7,8,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:30SFOOO1O1O1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;;;s1;s1;;;;s3s4s9;s1;s9;s9;s11s12;s11s13;s3s7;s4s8;s16;s17;s10;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.857771 0.000000 6.802888 7.163620 0.000000 6.790309 7.633310 2.343930 0.000000 1.606122 2.768189 7.772351 7.379995 0.000000 1.606574 2.769363 7.314624 7.413471 2.817372 0.000000 8.798271 9.086478 2.341255 3.074880 9.555323 9.495199 0.000000 7.306645 8.057610 4.040124 2.337220 7.453706 8.315870 3.849369 0.000000 4.640094 5.227043 2.417003 2.469622 5.424522 5.417879 4.194677 3.474174 0.000000 6.152000 6.674804 1.452116 1.496162 6.878704 6.888317 2.736279 2.758684 1.512740 0.000000 1.872832 2.804686 4.977124 4.980601 2.869888 2.867320 6.933343 5.616259 2.767310 4.279403 0.000000 4.125244 4.731140 3.697141 3.271398 4.545747 5.247796 5.080969 3.337456 1.417664 2.514934 2.402397 0.000000 4.124557 4.744151 2.785634 3.334725 5.248263 4.533895 4.998499 4.797170 1.416287 2.553051 2.403958 2.460634 0.000000 2.816696 3.544241 4.842524 4.510567 3.151666 4.111959 6.438658 4.594873 2.452945 3.820510 1.403976 1.410728 2.848222 0.000000 2.814697 3.560765 4.179887 4.556200 4.108201 3.138613 6.372160 5.752935 2.450352 3.844685 1.404237 2.845497 1.410355 2.485126 0.000000 8.193500 8.460608 1.428239 3.000276 9.121156 8.735389 1.243626 4.390464 3.720997 2.440204 6.358640 4.856822 4.211736 6.105019 5.599201 0.000000 7.386641 8.283938 3.556881 1.414919 7.696157 8.183054 3.562295 1.249064 3.343936 2.465838 5.648285 3.626173 4.456407 4.877368 5.527874 3.932172 0.000000 8.953002 9.116444 2.400725 4.262209 10.051795 9.295676 2.474976 5.876528 4.797985 3.745043 7.204114 6.058709 4.912874 7.182706 6.235526 1.506752 5.318482 0.000000 8.429432 9.508845 4.615940 2.398760 8.681545 9.083378 4.411731 2.472234 4.636255 3.778491 6.777121 4.970348 5.550899 6.102880 6.588347 4.818583 1.507931 6.037917 0.000000 6.657521 7.020014 2.120343 2.108922 7.237828 7.577333 2.457539 2.334871 2.195748 1.105453 4.814832 2.700325 3.435842 4.090246 4.612777 2.603883 2.498261 4.048981 3.935721 0.000000 4.992234 5.529642 4.051939 3.319188 5.152707 6.223447 4.929780 2.628930 2.179104 2.702598 3.403928 1.095149 3.448909 2.175819 3.940509 4.978438 3.260875 6.327197 4.651471 2.481645 0.000000 4.990877 5.541050 2.438019 3.435960 6.222480 5.140714 4.772316 5.283333 2.174114 2.761977 3.404614 3.445812 1.092841 3.940900 2.176326 3.794039 4.748788 4.213604 5.705592 3.752678 4.343448 0.000000 2.935333 3.594966 5.823729 5.322963 2.709571 4.428161 7.234897 4.989652 3.454198 4.705335 2.181888 2.191706 3.942031 1.094037 3.468848 7.019873 5.457672 8.162771 6.649315 4.807367 2.531199 5.034787 0.000000 2.927680 3.619317 4.843349 5.393437 4.414879 2.683948 7.133905 6.778069 3.452634 4.742220 2.179807 3.939383 2.192553 3.467304 1.094178 6.239675 6.456749 6.661980 7.420174 5.577795 5.034439 2.535676 4.358122 0.000000 9.973742 10.070302 3.346388 5.020478 11.038355 10.364505 2.649893 6.398886 5.736292 4.568063 8.209867 6.921576 5.963260 8.102636 7.291655 2.144305 5.905346 1.099118 6.543638 4.675497 7.073120 5.303097 9.041930 7.740128 0.000000 9.080822 9.410083 2.728336 4.286016 10.217758 9.264269 3.123425 6.190386 5.049001 4.066646 7.368321 6.396238 4.983343 7.468342 6.286973 2.146576 5.431917 1.104725 5.937245 4.588187 6.750919 4.140890 8.492671 6.608235 1.797382 0.000000 8.563268 8.552615 2.590887 4.794640 9.760623 8.859553 3.229294 6.407360 4.769522 3.997714 6.906852 6.029743 4.685286 7.017696 5.889466 2.156936 5.942421 1.102707 6.810369 4.337425 6.418417 3.955319 8.012211 6.220182 1.806248 1.778653 0.000000 9.299443 10.289398 4.675054 2.796773 9.648375 9.913864 4.036780 3.070361 5.219907 4.113103 7.579509 5.723583 6.098622 6.946074 7.260665 4.559836 2.142490 5.665784 1.105209 4.206780 5.401578 6.093436 7.551853 8.057114 6.021598 5.539302 6.559866 0.000000 8.162945 9.384643 4.752032 2.542338 8.472201 8.646153 4.972938 3.262736 4.674015 4.023820 6.591704 5.116519 5.348070 6.107205 6.303838 5.135377 2.160210 6.212297 1.101818 4.450258 5.007593 5.433246 6.714593 7.028750 6.825468 5.937085 6.941257 1.781065 0.000000 8.839382 9.964605 5.577741 3.328734 8.898167 9.584940 5.239128 2.652026 5.337280 4.595655 7.278628 5.413007 6.342422 6.469009 7.271536 5.772672 2.145817 7.050588 1.099518 4.596463 4.935603 6.618570 6.854762 8.146633 7.508733 7.003970 7.819190 1.793561 1.809519 0.000000 C11H11FO6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.1775031999998 AuxInfo=1/0/N:18,19,12,13,14,15,16,17,9,11,10,2,7,8,5,6,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:30SFOOO1O1O1O1C3CC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;;;s1;s1;;;;s3s4s9;s1;s9;s9;s11s12;s11s13;s3s7;s4s8;s16;s17;s10;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6210810 0.1474128 0.1299856 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= 9870 NPrTT= 50517 LenC2= 8283 LenP2D= 26245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.55D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1372.88220859357 -1371.99317961055 0.889028983027 -1372.77407389890 -0.780894288352 -1370.60737902547 2.166694873432 -1373.32715482214 -2.719775796668 -1373.40025731093 -0.073102488795 -1373.61515133971 -0.214894028781 -1373.63654982561 -0.021398485894 -1373.64631397374 -0.009764148135 -1373.64926195783 -0.002947984090 -1373.65007544800 -0.000813490165 -1373.65011456239 -0.000039114398 -1373.65013626070 -0.000021698308 -1373.65013889840 -0.000002637696 -1373.65028130238 -0.000142403986 -1373.65028080176 0.000000500621 -1373.65028143763 -0.000000635874 -1373.65028162855 -0.000000190912 -1373.65028172141 -0.000000092859 -1373.65028173766 -0.000000016253 -1373.65028173841 -0.000000000754 -1373.65028173849 -0.000000000081 -1373.65028173850 -0.000000000003 -1373.65028173851 -0.000000000015 -1373.65028174 24 1.368275142650e+03 -6.334294782444e+03 2.041361657210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906120. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.17D-14 1.08D-09 XBig12= 3.84D+02 8.76D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.17D-14 1.08D-09 XBig12= 3.93D+02 5.11D+00. 90 vectors produced by pass 2 Test12= 1.17D-14 1.08D-09 XBig12= 1.50D+00 2.61D-01. 90 vectors produced by pass 3 Test12= 1.17D-14 1.08D-09 XBig12= 1.31D-03 1.05D-02. 78 vectors produced by pass 4 Test12= 1.17D-14 1.08D-09 XBig12= 4.64D-07 7.25D-05. 12 vectors produced by pass 5 Test12= 1.17D-14 1.08D-09 XBig12= 5.35D-11 7.36D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.08D-09 XBig12= 1.00D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 453 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.201 0.479 154.052 3.129 -21.945 121.966 359.548 -0.489 334.650 18.783 -99.050 299.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1861.200S 2018-03-26T22:32:10.000+02:00 -88.34412 -24.26081 -18.84001 -18.83246 -18.81457 -18.81455 -18.79601 -18.78815 -10.06428 -10.05775 -10.04894 -9.99713 -9.96884 -9.96557 -9.96544 -9.95640 -9.95615 -9.93336 -9.92659 -7.93483 -5.95471 -5.95325 -5.95191 -1.06343 -1.05475 -1.02645 -1.00025 -0.97619 -0.94884 -0.93316 -0.84118 -0.77124 -0.73276 -0.72931 -0.70999 -0.68355 -0.64018 -0.60968 -0.57613 -0.56408 -0.53955 -0.52098 -0.49035 -0.47257 -0.46646 -0.46273 -0.45886 -0.44418 -0.44090 -0.43484 -0.43415 -0.42786 -0.42517 -0.41482 -0.39224 -0.38854 -0.38514 -0.37903 -0.36574 -0.36060 -0.35246 -0.35180 -0.33428 -0.33073 -0.32413 -0.31391 -0.30285 -0.29482 -0.28924 -0.28637 -0.27889 -0.27794 -0.27555 -0.26152 -0.25323 -0.15717 -0.11469 -0.08851 -0.08009 -0.07219 -0.06792 -0.01951 -0.00369 0.02797 0.03741 0.06884 0.07051 0.08003 0.08516 0.10448 0.10876 0.11839 0.11901 0.12190 0.12931 0.14486 0.14688 0.14863 0.15431 0.15987 0.16063 0.16751 0.18354 0.19636 0.21739 0.22339 0.22696 0.23756 0.24215 0.24707 0.25151 0.25404 0.26902 0.27369 0.27796 0.29802 0.30433 0.31275 0.31829 0.32332 0.33666 0.34491 0.35197 0.35980 0.36350 0.37419 0.37900 0.38155 0.39067 0.40095 0.42126 0.42521 0.43693 0.45087 0.46796 0.48993 0.49608 0.50939 0.51426 0.51826 0.56934 0.57946 0.58086 0.58679 0.59844 0.60634 0.61651 0.62399 0.63968 0.66155 0.67833 0.68234 0.69140 0.70445 0.73815 0.74786 0.76273 0.77357 0.78183 0.78699 0.80712 0.82434 0.82941 0.84708 0.86681 0.87162 0.89308 0.90249 0.90428 0.91490 0.92785 0.93477 0.96453 0.98774 1.00519 1.01451 1.03485 1.04051 1.05004 1.06939 1.08022 1.08359 1.13311 1.17872 1.20424 1.24295 1.26585 1.27907 1.33366 1.34593 1.39863 1.43257 1.58438 1.64196 1.66710 1.72417 1.78015 4.97078 5.02368 5.05871 7.25565 22.26531 22.33677 22.35530 22.46628 22.52525 22.54038 22.58236 22.59069 22.60514 22.67244 22.73341 41.38989 41.39687 41.46725 41.49154 41.50253 41.51421 52.84767 191.48301 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S F O O O O O O C C C C C C C C C C C H H H H H H H H H H H 1.090849 -0.343610 -0.279647 -0.241064 -0.474669 -0.476789 -0.213759 -0.244127 0.451025 -0.138985 -0.102377 -0.364947 -0.333199 -0.225902 -0.219009 0.310033 0.326749 -0.751701 -0.746629 0.291910 0.290952 0.282207 0.290453 0.289178 0.254376 0.257411 0.255926 0.260749 0.253441 0.251152 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 18 19 S F O O O O O O C C C C C C C C C C C 1.090849 -0.343610 -0.279647 -0.241064 -0.474669 -0.476789 -0.213759 -0.244127 0.451025 0.152926 -0.102377 -0.073995 -0.050991 0.064551 0.070170 0.310033 0.326749 0.016012 0.018713 0.00000 -2.71784150e+00 -5.79950811e-01 9.49628193e-01 2.24200816e+02 4.79395324e-01 1.54052360e+02 3.12899105e+00 -2.19449273e+01 1.21966176e+02 -4.6391 -3.5291 -0.0015 -0.0010 0.0017 2.4169 14.8876 29.2292 34.0914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7022 29.2068 34.0805 41.9531 48.5069 65.0953 69.0745 77.5994 86.3462 91.1372 132.2278 147.7350 176.1053 212.1447 223.7085 228.6717 257.4744 291.9653 309.9251 330.9583 356.0873 366.8928 403.5644 442.6652 449.3837 507.1214 524.2590 554.8590 562.9261 566.5781 587.8211 614.7991 629.3615 663.6556 723.1953 803.5884 833.4428 846.5173 848.7687 856.3280 877.5588 901.3765 975.4659 978.5624 985.4711 990.7303 992.1043 995.5011 1026.1203 1042.9208 1043.3836 1047.4844 1117.2083 1169.9244 1185.0406 1197.2186 1210.7822 1295.1056 1321.5040 1334.6022 1385.1673 1386.3600 1389.4348 1407.8429 1451.2688 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