Gaussian 09 GINC-KIMIK2032 CBGUSER 000257590 EM64L-G09RevD.01 22-Feb-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 375.22699999999986 0 1 AuxInfo=1/0/N:16,18,17,19,12,14,13,15,20,21,10,11,1,2,6,7,8,9,5,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:29ClClSSSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14105.inp" -scrdir="/scratch/" chk=000257590.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 000257590 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 35 35 32 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 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 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 2 3 3 3 3 4 4 4 4 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 5 6 7 10 5 8 9 11 12 14 13 15 16 22 17 23 18 24 19 25 20 26 21 27 20 28 21 29 1.7206 1.7225 2.1097 1.4403 1.4261 1.7154 2.1386 1.4302 1.4252 1.7106 1.4012 1.4015 1.4037 1.4013 1.3964 1.0969 1.3943 1.0981 1.3964 1.098 1.3988 1.1039 1.3985 1.0908 1.4001 1.0904 1.3983 1.0911 1.3954 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 5 5 5 8 8 9 3 3 3 12 4 4 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 1 1 16 2 2 17 3 3 3 3 3 3 4 4 4 4 4 4 5 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 19 19 19 20 20 20 21 21 21 6 7 10 7 10 10 8 9 11 9 11 11 4 12 14 14 13 15 15 16 22 22 17 23 23 18 24 24 19 25 25 20 26 26 21 27 27 20 28 28 21 29 29 16 18 18 17 19 19 103.7532 109.0688 97.7714 121.8365 110.9967 110.4254 101.8792 106.0078 101.4642 122.4924 110.4314 111.7564 112.3795 119.9328 119.699 120.3668 119.3235 120.3372 120.339 120.1541 120.2963 119.5486 120.2469 120.1398 119.6126 120.1484 120.2993 119.5512 120.0063 120.7138 119.2742 118.5882 120.7324 120.6793 118.4928 120.8131 120.6941 118.5888 120.6912 120.72 118.6848 120.3311 120.9838 118.9098 118.9369 122.1532 118.7561 119.0139 122.2299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 6 7 10 5 5 6 6 7 7 8 9 11 5 5 8 8 9 9 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 10 10 22 22 11 11 23 23 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 14 14 28 28 15 15 29 29 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 10 10 10 10 10 10 5 5 5 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 4 4 12 14 12 14 12 14 3 3 3 13 15 13 15 13 15 16 22 16 22 18 24 18 24 17 23 17 23 19 25 19 25 20 26 20 26 21 27 21 27 20 28 20 28 21 29 21 29 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 17 -36.4185 94.8207 -150.3543 86.5686 -93.0171 -21.4537 158.9606 -159.6857 20.7285 -169.1747 -40.0184 76.8309 97.4211 -82.7937 -10.0177 169.7675 -150.0035 29.7817 -179.4837 0.888 0.0992 -179.5291 179.4407 -0.9237 -0.1432 179.4924 179.6279 -0.0896 -0.1573 -179.8748 -179.5847 1.283 0.1983 -178.9339 0.095 179.9993 179.726 -0.3697 0.0566 -179.8593 179.7756 -0.1403 -0.0089 -179.9307 -179.6472 0.431 -0.1377 -179.9403 179.007 -0.7956 179.8711 -0.2535 -0.0333 179.8422 179.9017 0.0022 -0.1823 179.9183 -179.9142 0.2104 0.0076 -179.8678 -179.8608 0.0384 -0.0596 179.8397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 13203 NPrTT= 64006 LenC2= 10590 LenP2D= 31336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.87D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00389 0.00565 0.01499 0.01635 0.01868 0.01955 0.02072 0.02091 0.02103 0.02110 0.02115 0.02118 0.02121 0.02123 0.02124 0.02131 0.02133 0.02166 0.02184 0.02301 0.02476 0.06625 0.08807 0.11166 0.11873 0.13187 0.13953 0.15497 0.15809 0.15960 0.15990 0.15999 0.16001 0.16011 0.16034 0.16549 0.17183 0.18127 0.19816 0.21518 0.21952 0.22066 0.22216 0.22981 0.23031 0.23690 0.23991 0.24655 0.24879 0.25023 0.25453 0.29073 0.33230 0.33455 0.33561 0.33900 0.33915 0.34038 0.34371 0.34673 0.34713 0.34730 0.34768 0.41382 0.41649 0.42047 0.42445 0.42877 0.45351 0.45399 0.45595 0.45972 0.46195 0.46539 0.46781 0.48594 0.52909 1.01640 1.04141 1.06502 RFO step: Lambda=-4.20162868D-08. 1 2 3 0.00232508 0.00000212 0.00000000 0.00000122 0.00000008 0.00000008 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 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 D65 D66 3.42561 3.42937 4.68250 3.08462 3.06613 3.55999 4.71811 3.07219 3.06767 3.56309 2.65493 2.65548 2.65425 2.65440 2.66840 2.06742 2.66900 2.06781 2.66913 2.06805 2.67000 2.07109 2.66726 2.06595 2.66582 2.06583 2.66615 2.06584 2.66671 2.06594 1.88836 1.94525 1.70001 2.11551 1.88475 1.88328 1.84973 1.86774 1.80566 2.13278 1.87676 1.90397 1.70276 2.06368 2.05279 2.16655 2.04655 2.06271 2.17363 2.05526 2.11300 2.11472 2.05252 2.11093 2.11958 2.05520 2.11146 2.11637 2.04817 2.12295 2.11192 2.07599 2.10338 2.10381 2.07501 2.10279 2.10539 2.07586 2.10276 2.10457 2.07874 2.09834 2.10610 2.07242 2.07329 2.13747 2.07168 2.07326 2.13824 -0.93264 1.43510 -2.88301 1.52092 -1.63930 -0.43239 2.69058 -2.74744 0.37552 -2.77656 -0.47519 1.53444 1.82483 -1.34196 -0.12765 2.98875 -2.47477 0.64163 3.12115 0.00097 -0.00051 -3.12069 -3.12257 0.00019 -0.00080 3.12196 3.10161 -0.02117 -0.01302 -3.13580 -3.10288 0.05661 0.01152 -3.11218 0.00586 -3.13753 3.12602 -0.01738 0.00798 -3.13172 3.13066 -0.00904 -0.00329 3.13871 -3.12600 0.01600 -0.00508 3.13984 3.11875 -0.01952 3.13637 -0.01032 -0.00342 3.13308 3.13918 -0.00245 -0.00431 3.13725 -3.13770 0.00899 0.00348 -3.13301 -3.14067 0.00095 -0.00242 3.13921 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00001 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 0.00002 0.00004 0.00008 0.00007 0.00014 -0.00018 -0.00054 0.00012 -0.00007 -0.00006 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00001 -0.00004 -0.00045 0.00062 0.00020 -0.00023 -0.00001 -0.00056 0.00056 -0.00009 -0.00010 0.00005 0.00012 0.00015 0.00000 0.00007 -0.00006 0.00000 0.00001 0.00000 0.00003 -0.00007 0.00004 -0.00002 -0.00005 0.00007 0.00003 -0.00001 -0.00003 0.00001 -0.00009 0.00008 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00135 0.00121 0.00137 0.00154 0.00156 0.00139 0.00142 0.00131 0.00133 -0.00081 -0.00093 -0.00061 -0.00218 -0.00191 -0.00153 -0.00127 -0.00154 -0.00127 -0.00013 0.00000 -0.00016 -0.00003 0.00008 -0.00009 0.00011 -0.00006 0.00029 0.00031 0.00001 0.00002 -0.00025 -0.00032 0.00004 -0.00003 0.00015 0.00017 0.00002 0.00003 0.00001 -0.00004 -0.00001 -0.00006 -0.00004 -0.00009 0.00012 0.00008 -0.00009 -0.00008 -0.00003 -0.00002 -0.00009 -0.00010 -0.00010 -0.00012 -0.00010 -0.00006 -0.00006 -0.00002 0.00004 0.00005 0.00008 0.00009 0.00015 0.00011 0.00014 0.00010 0.00000 0.00001 0.00004 0.00004 0.00002 -0.00004 -0.00023 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00023 -0.00024 -0.00008 0.00003 -0.00005 0.00009 0.00011 -0.00020 0.00012 0.00004 -0.00006 0.00000 -0.00017 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00063 -0.00059 -0.00060 0.00147 0.00145 0.00126 0.00124 0.00120 0.00118 0.00006 0.00006 0.00003 0.00035 0.00018 0.00020 0.00003 0.00018 0.00001 0.00002 -0.00003 0.00005 -0.00001 0.00001 -0.00004 -0.00001 -0.00006 -0.00016 -0.00013 0.00002 0.00005 0.00015 -0.00004 -0.00003 -0.00022 -0.00006 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00006 0.00001 -0.00005 0.00020 0.00014 0.00003 0.00005 0.00000 0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00006 0.00002 0.00000 0.00008 0.00002 0.00004 0.00013 0.00011 0.00016 -0.00022 -0.00077 0.00013 -0.00008 -0.00005 0.00002 0.00001 0.00002 0.00000 -0.00005 0.00000 -0.00005 -0.00001 -0.00004 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00020 -0.00069 0.00054 0.00023 -0.00029 0.00008 -0.00044 0.00036 0.00003 -0.00005 -0.00001 0.00012 -0.00003 0.00000 0.00008 -0.00008 -0.00001 0.00001 -0.00001 0.00004 -0.00012 0.00008 -0.00002 -0.00007 0.00009 0.00004 0.00002 -0.00007 0.00001 -0.00009 0.00008 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00073 0.00062 0.00076 0.00301 0.00302 0.00265 0.00266 0.00251 0.00252 -0.00075 -0.00088 -0.00058 -0.00183 -0.00173 -0.00134 -0.00124 -0.00136 -0.00126 -0.00011 -0.00003 -0.00012 -0.00004 0.00009 -0.00013 0.00010 -0.00012 0.00013 0.00018 0.00003 0.00007 -0.00010 -0.00036 0.00001 -0.00025 0.00009 0.00013 0.00001 0.00005 0.00001 -0.00001 -0.00004 -0.00006 -0.00005 -0.00008 0.00016 0.00014 -0.00008 -0.00014 0.00017 0.00012 -0.00006 -0.00006 -0.00010 -0.00010 -0.00005 -0.00009 -0.00002 -0.00006 0.00004 0.00004 0.00006 0.00006 0.00008 0.00013 0.00014 0.00018 3.42563 3.42941 4.68263 3.08473 3.06629 3.55977 4.71733 3.07232 3.06759 3.56304 2.65495 2.65549 2.65427 2.65440 2.66835 2.06742 2.66894 2.06780 2.66909 2.06805 2.66996 2.07106 2.66725 2.06596 2.66581 2.06583 2.66614 2.06584 2.66668 2.06594 1.88856 1.94456 1.70055 2.11574 1.88446 1.88335 1.84929 1.86809 1.80568 2.13273 1.87675 1.90409 1.70274 2.06368 2.05287 2.16647 2.04654 2.06273 2.17362 2.05530 2.11288 2.11480 2.05250 2.11086 2.11967 2.05524 2.11148 2.11630 2.04819 2.12286 2.11200 2.07601 2.10338 2.10379 2.07502 2.10282 2.10535 2.07587 2.10274 2.10457 2.07873 2.09836 2.10610 2.07243 2.07331 2.13744 2.07166 2.07328 2.13825 -0.93192 1.43572 -2.88224 1.52393 -1.63629 -0.42973 2.69324 -2.74493 0.37804 -2.77731 -0.47607 1.53386 1.82300 -1.34369 -0.12898 2.98751 -2.47613 0.64037 3.12104 0.00094 -0.00062 -3.12072 -3.12248 0.00006 -0.00071 3.12184 3.10174 -0.02100 -0.01299 -3.13573 -3.10297 0.05625 0.01153 -3.11243 0.00595 -3.13740 3.12603 -0.01732 0.00799 -3.13174 3.13063 -0.00910 -0.00334 3.13863 -3.12583 0.01614 -0.00516 3.13970 3.11892 -0.01940 3.13631 -0.01037 -0.00352 3.13298 3.13913 -0.00254 -0.00433 3.13719 -3.13767 0.00903 0.00354 -3.13295 -3.14059 0.00108 -0.00228 3.13939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.007786 0.002326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.674357e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 3 4 4 4 4 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 5 6 7 10 5 8 9 11 12 14 13 15 16 22 17 23 18 24 19 25 20 26 21 27 20 28 21 29 1.8128 1.8147 2.4779 1.6323 1.6225 1.8839 2.4967 1.6257 1.6233 1.8855 1.4049 1.4052 1.4046 1.4046 1.4121 1.094 1.4124 1.0942 1.4124 1.0944 1.4129 1.096 1.4115 1.0933 1.4107 1.0932 1.4109 1.0932 1.4112 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 5 5 5 8 8 9 3 3 3 12 4 4 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 1 1 16 2 2 17 3 3 3 3 3 3 4 4 4 4 4 4 5 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 19 19 19 20 20 20 21 21 21 6 7 10 7 10 10 8 9 11 9 11 11 4 12 14 14 13 15 15 16 22 22 17 23 23 18 24 24 19 25 25 20 26 26 21 27 27 20 28 28 21 29 29 16 18 18 17 19 19 108.195 111.4544 97.4034 121.2099 107.9882 107.9038 105.9818 107.0134 103.4565 122.1996 107.5306 109.0896 97.5612 118.24 117.6164 124.1342 117.2584 118.1847 124.5396 117.7575 121.0661 121.1647 117.6007 120.9475 121.4428 117.7542 120.9778 121.259 117.3517 121.6362 121.004 118.9457 120.5148 120.5394 118.889 120.4811 120.6298 118.9381 120.4791 120.5828 119.1032 120.2258 120.6708 118.7408 118.7907 122.4679 118.6987 118.7892 122.5121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 6 7 10 5 5 6 6 7 7 8 9 11 5 5 8 8 9 9 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 10 10 22 22 11 11 23 23 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 14 14 28 28 15 15 29 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 10 10 10 10 10 10 5 5 5 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 4 4 12 14 12 14 12 14 3 3 3 13 15 13 15 13 15 16 22 16 22 18 24 18 24 17 23 17 23 19 25 19 25 20 26 20 26 21 27 21 27 20 28 20 28 21 29 21 29 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 -53.4366 82.2252 -165.184 87.1421 -93.9252 -24.7741 154.1586 -157.4168 21.5159 -159.0852 -27.2264 87.9169 104.5548 -76.8889 -7.3136 171.2427 -141.7939 36.7624 178.8285 0.0553 -0.029 -178.8021 -178.91 0.0111 -0.046 178.8751 177.7092 -1.2131 -0.746 -179.6683 -177.7817 3.2433 0.6603 -178.3147 0.3359 -179.7674 179.1077 -0.9955 0.4571 -179.4346 179.3738 -0.5179 -0.1884 179.8349 -179.1063 0.917 -0.2909 179.8996 178.691 -1.1185 179.7009 -0.5911 -0.1958 179.5122 179.8617 -0.1401 -0.2468 179.7514 -179.7772 0.5149 0.1994 -179.5084 -179.9472 0.0546 -0.1386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 375.22699999999986 AuxInfo=1/0/N:16,18,17,19,12,14,13,15,20,21,10,11,1,2,6,7,8,9,5,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:29ClClSSSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.911708 0.000000 6.205496 7.287451 0.000000 8.764603 6.202388 3.529920 0.000000 6.806815 6.959182 2.109746 2.138596 0.000000 6.859240 6.212821 1.440301 3.476310 2.823175 0.000000 6.836241 8.596152 1.426053 4.203153 2.906975 2.504994 0.000000 9.331497 6.824581 4.647714 1.430165 2.806806 4.814043 5.228127 0.000000 9.448346 6.865299 3.565194 1.425247 2.878546 3.393924 3.867656 2.503327 0.000000 4.490126 7.608255 1.715423 4.754140 2.893521 2.605329 2.585295 5.664310 5.119238 0.000000 8.655296 4.491840 3.987077 1.710628 2.992336 3.408963 5.038194 2.584508 2.600956 4.954610 0.000000 3.983366 6.769766 2.702710 5.209540 3.581828 2.971876 3.845156 6.116790 5.761272 1.401163 4.950949 0.000000 8.938255 3.982157 5.096476 2.692315 3.810959 4.605685 6.233021 2.908273 3.823570 5.765108 1.403699 5.542431 0.000000 3.983503 8.952950 2.699840 5.708066 3.658276 3.860909 2.945866 6.443799 6.039645 1.401499 6.156814 2.431650 6.923418 0.000000 8.649396 3.986814 3.877241 2.703959 3.647595 2.840427 4.963888 3.868035 3.019760 4.885020 1.401302 4.751184 2.433340 6.216634 0.000000 2.691295 7.477767 4.001356 6.452625 4.720767 4.356219 4.990486 7.222377 7.102468 2.424633 6.146876 1.396391 6.544303 2.811116 6.001151 0.000000 9.209953 2.692153 5.934600 3.991737 4.943545 5.223717 7.184301 4.297962 4.981892 6.424829 2.426152 5.918309 1.394300 7.664454 2.813871 6.793074 0.000000 2.691478 9.511585 3.999466 6.863778 4.779068 5.009332 4.331082 7.502730 7.331426 2.424899 7.159937 2.811189 7.755824 1.396442 7.224481 2.447967 8.367617 0.000000 8.929285 2.691810 4.923049 4.001709 4.820481 3.751838 6.111760 5.003513 4.393863 5.645500 2.424997 5.181095 2.809844 7.030941 1.398754 6.269048 2.447774 7.876672 0.000000 1.720635 8.832980 4.484874 7.161341 5.198708 5.182201 5.159394 7.826206 7.768162 2.769492 7.131385 2.403067 7.567037 2.402924 7.108324 1.398525 7.961377 1.398298 7.525435 0.000000 9.194658 1.722479 5.836529 4.479929 5.340969 4.845349 7.107451 5.148883 5.184262 6.350886 2.769364 5.734876 2.401452 7.693409 2.403658 6.648420 1.400117 8.406821 1.395450 7.927474 0.000000 4.850648 5.720372 2.861863 4.863451 3.636953 2.599638 4.183495 5.862972 5.427831 2.171899 4.287313 1.096904 4.853724 3.426566 3.912574 2.159598 5.069476 3.908077 4.171617 3.399460 4.738674 0.000000 9.181193 4.851302 5.561794 2.844898 3.924270 5.318064 6.610934 2.500023 4.128631 6.169806 2.173491 6.044994 1.098088 7.186431 3.428166 6.966250 2.159391 7.982804 3.907923 7.863101 3.400024 5.502091 0.000000 4.851843 9.690966 2.857324 5.775605 3.770675 4.193699 2.572068 6.457568 5.942822 2.173176 6.500814 3.427592 7.365519 1.098039 6.630274 3.909135 8.245186 2.160611 7.594287 3.400372 8.327066 4.334680 7.563139 0.000000 8.656739 4.856126 3.371883 2.877974 3.636757 2.189919 4.280708 4.237625 2.708259 4.607765 2.182268 4.676141 3.437780 5.910957 1.103871 6.014272 3.917646 7.023717 2.164506 7.042399 3.403884 3.927764 4.345174 6.223417 0.000000 2.844214 7.136327 4.869736 7.037643 5.483564 4.989950 5.959478 7.789155 7.762534 3.417932 6.490402 2.167170 6.725914 3.901896 6.275873 1.090825 6.756995 3.433480 6.306481 2.168533 6.541499 2.494848 7.190708 4.999913 6.406365 0.000000 9.643762 2.843575 6.880971 4.858021 5.752273 6.245668 8.148103 4.917829 5.934993 7.234001 3.419598 6.643066 2.165764 8.417816 3.904198 7.372177 1.090380 9.013911 3.432368 8.524447 2.169755 5.829740 2.495505 9.035470 5.007949 7.234916 0.000000 2.845449 10.585215 4.866776 7.694604 5.571812 5.976429 4.963849 8.244128 8.129934 3.418261 8.121955 3.902293 8.710843 2.167046 8.246354 3.434092 9.374355 1.091143 8.944018 2.169023 9.466606 4.999181 8.864610 2.494996 8.019886 4.330385 9.996300 0.000000 9.160113 2.850382 5.277707 4.869108 5.559423 3.948667 6.409605 5.980112 5.043108 5.968176 3.416316 5.440460 3.901054 7.368841 2.165385 6.494498 3.435860 8.188183 1.091225 7.787254 2.169300 4.389416 4.999138 7.956083 2.489725 6.471647 4.331816 9.266558 0.000000 0.2695836 0.1247639 0.0968850 -18.78953 -18.78549 -18.78262 -18.78210 -10.00432 -9.99671 -9.97517 -9.96809 -9.96546 -9.96481 -9.95802 -9.95761 -9.95727 -9.95284 -9.95032 -9.94829 -9.22145 -9.21543 -7.95598 -7.95510 -7.71646 -7.04681 -7.04075 -7.03354 -7.03250 -7.02752 -7.02653 -5.97589 -5.97522 -5.97246 -5.97129 -5.97065 -5.96970 -5.74062 -5.73355 -5.72455 -1.13325 -1.12885 -1.01472 -1.01012 -0.87202 -0.86481 -0.83209 -0.82502 -0.77668 -0.75520 -0.73822 -0.72967 -0.72591 -0.66070 -0.63571 -0.61338 -0.60496 -0.58673 -0.55866 -0.54947 -0.50759 -0.49145 -0.48217 -0.47558 -0.47280 -0.46685 -0.44919 -0.44588 -0.43728 -0.43137 -0.42951 -0.42478 -0.41785 -0.40198 -0.39443 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10.245286 2.534867 8.228031 4.354546 11.668573 0.000000 10.093023 2.916185 5.612221 5.011857 5.872330 4.185554 6.836087 6.226621 5.212147 6.587497 3.407458 6.169141 3.945025 7.971898 2.178686 7.321369 3.460251 8.888799 1.093248 8.582436 2.181855 5.153904 5.038980 8.443224 2.527862 7.374810 4.355982 9.954817 0.000000 0.2914620 0.0920806 0.0775250 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= 249 249 249 249 249 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 13203 NPrTT= 64006 LenC2= 10102 LenP2D= 29511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.46D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 237 237 237 237 237 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2874.46788501991 -2874.09676008086 0.371124939047 -2875.03402376210 -0.937263681244 -2875.11552658609 -0.081502823989 -2875.34947881739 -0.233952231303 -2875.38969852140 -0.040219704002 -2875.40199459058 -0.012296069182 -2875.40332227348 -0.001327682903 -2875.40347059579 -0.000148322306 -2875.40348843287 -0.000017837081 -2875.40349559223 -0.000007159363 -2875.40353387243 -0.000038280195 -2875.40353440087 -0.000000528447 -2875.40353390694 0.000000493931 -2875.40353459100 -0.000000684057 -2875.40353462584 -0.000000034843 -2875.40353462892 -0.000000003075 -2875.40353462958 -0.000000000659 -2875.40353462960 -0.000000000020 -2875.40353462969 -0.000000000095 -2875.40353462961 0.000000000078 -2875.40353463 21 2.870136514034e+03 -1.169081480965e+04 3.499878687136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284332. IVT= 234068 IEndB= 234068 NGot= 939524096 MDV= 308756713 LenX= 308756713 LenY= 308685516 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.71112556e-01 -2.47861795e+00 4.59895841e-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 17 17 16 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.029142924 -0.031754310 -0.004963580 0.016924227 -0.033796429 0.021917344 -0.015900933 -0.084096172 -0.067770379 -0.037363056 -0.101262069 0.060961292 -0.038860371 -0.034767063 -0.088398680 0.125704598 -0.045638432 0.151493255 -0.101252282 0.194443317 -0.003199398 0.066047058 -0.008873218 -0.203142648 0.013787167 0.186122274 0.118295831 -0.045455930 -0.047321342 -0.004463738 0.031303455 -0.052824259 0.032876104 0.014124525 -0.004405210 0.006579659 0.000607092 0.001780393 -0.017517986 -0.003739505 0.016303096 -0.005378143 -0.007861340 0.016618465 0.012324635 0.004799159 -0.001731137 0.003403245 0.001349496 -0.001196718 -0.003245139 -0.002756049 0.004246085 -0.001461260 -0.002836532 0.005733640 0.003187137 0.013021331 0.015154896 0.001753042 -0.007210874 0.013956959 -0.011846770 -0.000667981 0.001071594 -0.000305543 -0.000400386 0.000844753 0.001617679 0.001244316 -0.001093237 0.001031829 0.004598849 -0.004354446 -0.004098458 0.000084469 -0.001444198 0.000465916 0.000895176 -0.001440697 -0.000748193 -0.001166048 -0.000018278 -0.000513150 0.000123294 -0.000258256 0.001146095 0.203142648 0.052148032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2875.61097989482 -2875.61099523641 -0.000015341588 -2875.61097602732 0.000019209092 -2875.61099489210 -0.000018864783 -2875.61099586641 -0.000000974313 -2875.61099597445 -0.000000108033 -2875.61099599311 -0.000000018666 -2875.61099599408 -0.000000000968 -2875.61099599405 0.000000000031 -2875.61099599407 -0.000000000022 -2875.61099599415 -0.000000000076 -2875.61099599 11 2.866227772920e+03 -1.132836260729e+04 3.322095549447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284332. IVT= 234068 IEndB= 234068 NGot= 939524096 MDV= 308756713 LenX= 308756713 LenY= 308685516 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.736849 -100.731271 -88.318860 -88.315195 -88.127549 -18.807057 -18.806139 -18.804869 -18.804415 -10.011785 -10.005190 -9.996151 -9.989969 -9.971504 -9.970649 -9.965926 -9.965432 -9.964155 -9.959415 -9.959292 -9.957696 -9.215810 -9.210245 -7.910876 -7.907440 -7.724913 -7.041745 -7.036141 -7.027895 -7.027228 -7.022344 -7.021698 -5.931186 -5.929043 -5.927811 -5.927279 -5.925361 -5.923987 -5.748361 -5.746172 -5.733516 -1.002356 -0.999720 -0.916655 -0.915392 -0.855859 -0.849050 -0.809874 -0.803402 -0.739554 -0.736330 -0.732027 -0.728944 -0.682987 -0.655201 -0.624874 -0.612752 -0.605157 -0.574943 -0.565954 -0.516299 -0.510411 -0.476080 -0.469224 -0.463145 -0.456792 -0.454348 -0.444364 -0.437835 -0.436479 -0.433165 -0.428147 -0.425078 -0.420610 -0.393645 -0.386977 -0.382099 -0.375460 -0.369410 -0.361615 -0.332966 -0.326853 -0.300813 -0.295747 -0.290026 -0.287772 -0.283871 -0.282182 -0.278938 -0.275978 -0.274912 -0.271357 -0.269918 -0.266556 -0.261709 -0.260022 -0.239871 -0.183099 -0.181000 -0.109579 -0.103400 -0.094239 -0.086631 -0.062797 -0.060100 -0.045163 -0.039804 -0.036849 -0.027932 -0.018821 -0.006951 0.045753 0.054279 0.077119 0.087838 0.111376 0.113222 0.121021 0.128397 0.134349 0.153673 0.164664 0.171530 0.172359 0.178327 0.183495 0.194342 0.229634 0.237442 0.260655 0.267833 0.283137 0.287577 0.289465 0.292225 0.295263 0.298658 0.301810 0.303881 0.311561 0.317064 0.330889 0.342157 0.345008 0.349061 0.349837 0.351758 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-0.06275 0.17797 0.18403 1.17439 0.81411 0.75616 0.52056 0.87276 0.84936 0.89125 0.19355 0.15343 -0.04417 1.17439 0.81410 0.75690 0.52027 0.93038 0.87820 0.80351 0.15278 -0.04907 0.19356 1.17439 0.81410 0.75681 0.52289 0.83655 0.83079 0.94498 0.05226 0.08336 0.17964 1.17453 0.81399 0.75673 0.63320 0.82279 0.86669 0.83746 -0.00263 0.00879 0.19104 1.17453 0.81399 0.75664 0.63306 0.83674 0.79397 0.89548 0.09790 0.10091 -0.00260 0.50565 0.20485 0.50442 0.19681 0.50449 0.19883 0.49772 0.17159 0.50861 0.21810 0.50879 0.21822 0.50839 0.21666 0.50861 0.21639 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 Cl Cl S S S O O O O C C C C C C C C C C C C H H H H H H H H -0.012790 -0.020255 0.846220 0.845341 -0.122280 -0.513184 -0.457722 -0.480723 -0.458529 -0.104394 -0.097889 -0.197071 -0.216052 -0.202809 -0.188347 -0.176008 -0.181386 -0.175014 -0.195779 -0.102588 -0.100624 0.289492 0.298767 0.296687 0.330698 0.273294 0.272994 0.274951 0.275001 0.00000 -6.60218896e-01 -2.29408077e+00 3.59718843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6781 -5.8310 0.9143 6.1361 -139.3609 -175.9441 -164.0850 -7.1690 2.6947 2.0766 20.4357 -16.1474 -4.2883 -7.1690 2.6947 2.0766 -24.8763 -46.6005 87.0511 -20.5959 12.5572 -26.8602 -7.1289 -16.2442 31.1245 38.9289 -12201.6460 -3029.6955 -1618.1004 -522.1252 -249.9798 -211.7503 483.9468 -132.8351 532.4054 -2649.1017 -2359.8604 -764.3021 211.9120 -77.6404 -140.4631 0 -2875.610996 4.332E-9 1.182E-5 15.1934659,-12.0052195,-3.1882464,-5.3299948,2.0034713,1.5438899 C01 [X(C12H8Cl2O4S3)] -0.6602189 -2.2940808 0.3597188 @ -0.000003272 0.000002235 0.000008318 0.000004546 -0.000005644 -0.000014048 -0.000008938 -0.000020824 0.000019132 -0.000029402 -0.000020156 0.000011382 0.000009401 0.000031157 -0.000029610 0.000015438 -0.000019928 0.000029293 -0.000000740 0.000034080 -0.000004782 0.000003535 0.000004130 -0.000017685 -0.000015385 0.000000939 0.000001868 0.000007607 -0.000002937 0.000003515 0.000008570 -0.000004378 0.000007986 -0.000013654 -0.000004624 0.000022890 0.000012810 -0.000014540 -0.000012703 0.000007882 -0.000010554 -0.000007682 -0.000006191 -0.000015275 -0.000009553 0.000001920 0.000006364 0.000000384 -0.000006749 0.000008054 -0.000009760 0.000000858 -0.000001148 0.000015160 0.000003949 -0.000002173 -0.000012721 0.000008182 0.000010294 0.000009459 -0.000009183 0.000007098 -0.000013951 0.000004969 0.000005051 -0.000001542 -0.000009500 0.000005492 -0.000007070 -0.000004676 0.000002363 0.000011887 0.000012486 0.000007467 0.000001117 0.000000273 -0.000000932 0.000004165 -0.000001186 -0.000000869 -0.000010582 -0.000000524 0.000002463 0.000012114 0.000006975 -0.000003205 -0.000006980 375.22699999999986 AuxInfo=1/0/N:16,18,12,14,20,10,1,6,7,3;17,19,13,15,21,11,2,8,9,4;5/E:2*(1,2)(3,4)(8,9);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;/rA:29ClClS3S3S0O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s4;s4;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000257590 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H8Cl2O4S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.22699999999986 0 1 AuxInfo=1/0/N:16,18,12,14,20,10,1,6,7,3;17,19,13,15,21,11,2,8,9,4;5/E:2*(1,2)(3,4)(8,9);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;/rA:29ClClS3S3S0O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s4;s4;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15360.inp" -scrdir="/scratch/" chk=000257590-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257590 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 35 35 32 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 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 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| 0.000341 0.000073 0.086685 0.032066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.493900e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2264.4282634875 266 596 266 97 97 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 29 29 29 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 0 375.22699999999986 AuxInfo=1/0/N:16,18,12,14,20,10,1,6,7,3;17,19,13,15,21,11,2,8,9,4;5/E:2*(1,2)(3,4)(8,9);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;/rA:29ClClS3S3S0O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s4;s4;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.890287 0.000000 6.445968 7.984549 0.000000 9.547956 6.444170 3.741863 0.000000 7.220834 7.482949 2.477871 2.496714 0.000000 7.119865 6.791290 1.632311 3.867058 3.366035 0.000000 7.103998 9.308784 1.622525 4.353603 3.422491 2.835800 0.000000 10.541258 7.091253 5.132608 1.625734 3.333426 5.454953 5.595647 0.000000 9.884548 7.129483 3.540806 1.623340 3.352700 3.566848 3.680756 2.844443 0.000000 4.562264 8.812735 1.883866 5.277586 3.300268 2.848275 2.839167 6.509085 5.365640 0.000000 9.819535 4.559426 4.439181 1.885505 3.461169 3.907138 5.472767 2.836333 2.862241 5.779756 0.000000 4.096502 8.246068 2.833270 5.839235 3.935919 3.126006 4.090398 7.097535 6.110558 1.404926 5.910629 0.000000 10.637787 4.097333 5.701528 2.820254 4.318533 5.224799 6.773798 3.038720 4.035399 6.877640 1.404570 6.888965 0.000000 4.096872 10.182318 2.824508 6.151288 4.019390 4.083852 3.092359 7.222948 6.170580 1.405217 6.929728 2.482752 8.007592 0.000000 9.505730 4.100629 4.178994 2.833722 3.982657 3.165787 5.312043 4.118654 3.213804 5.485117 1.404646 5.455757 2.486573 6.764025 0.000000 2.781884 9.230467 4.145889 7.149881 5.067764 4.511780 5.218895 8.312227 7.488572 2.411555 7.203124 1.412058 8.081145 2.852388 6.771887 0.000000 11.158310 2.782453 6.597958 4.136358 5.448991 5.850517 7.798691 4.441250 5.183174 7.642292 2.409525 7.422735 1.412374 8.874590 2.856942 8.545824 0.000000 2.782106 10.988951 4.140332 7.405877 5.132208 5.219555 4.483195 8.418798 7.537635 2.412094 8.057460 2.852644 9.050111 1.412445 7.860718 2.474026 9.828738 0.000000 10.088488 2.784111 5.342941 4.144195 5.186375 4.125720 6.574754 5.235073 4.575184 6.422675 2.406867 6.120837 2.851879 7.775297 1.412905 7.324523 2.474136 8.749890 0.000000 1.812752 10.540253 4.633230 7.812472 5.547706 5.365520 5.350573 8.878835 8.083465 2.749514 8.149418 2.432141 9.056963 2.431875 7.838052 1.411454 9.658111 1.410869 8.529612 0.000000 10.884817 1.814746 6.421454 4.629569 5.786843 5.371782 7.687696 5.337843 5.374190 7.419981 2.744681 7.060011 2.431046 8.748268 2.434586 8.181810 1.410691 9.671363 1.411160 9.397394 0.000000 4.970272 7.216502 2.950686 5.504970 3.948152 2.689713 4.419791 6.833645 5.825852 2.181061 5.257981 1.094032 6.205477 3.466567 4.655618 2.188543 6.593244 3.946346 5.166678 3.434659 6.112349 0.000000 11.030624 4.974182 6.171309 2.925505 4.430159 5.945511 7.131381 2.534194 4.307779 7.328566 2.179660 7.446734 1.094239 8.339779 3.468300 8.599832 2.191926 9.380684 3.945760 9.471382 3.435664 6.873612 0.000000 4.972086 10.708853 2.934264 6.070159 4.091056 4.398344 2.634922 7.058359 5.933845 2.180668 7.112560 3.466216 8.229594 1.094364 7.050726 3.946396 9.217968 2.190163 8.186888 3.435261 9.174839 4.357504 8.482857 0.000000 9.011105 4.973196 3.411812 2.961998 3.830629 2.235050 4.458743 4.482679 2.873728 4.830209 2.188414 4.916229 3.474627 6.093935 1.095975 6.285281 3.952649 7.240886 2.189231 7.295654 3.437227 4.181498 4.364300 6.342348 0.000000 2.911617 9.099005 5.014043 7.794837 5.812774 5.121272 6.198133 8.952646 8.217377 3.412741 7.612407 2.181011 8.388946 3.945512 7.104527 1.093253 8.687911 3.459368 7.459417 2.180729 8.240335 2.533389 8.959126 5.039570 6.705260 0.000000 11.916213 2.912827 7.609878 5.000631 6.279626 6.916160 8.816274 5.024584 6.132080 8.581856 3.410894 8.316325 2.180884 9.789604 3.950012 9.370379 1.093190 10.694740 3.459982 10.482366 2.180948 7.493402 2.537733 10.145819 5.045773 9.454934 0.000000 2.912997 12.056609 5.005311 8.204060 5.910880 6.192160 5.083905 9.125561 8.295186 3.412996 8.993609 3.945723 9.978959 2.180933 8.860367 3.459708 10.814751 1.093197 9.795882 2.180615 10.709741 5.039469 10.245286 2.534868 8.228031 4.354546 11.668573 0.000000 10.093023 2.916185 5.612222 5.011857 5.872330 4.185554 6.836087 6.226621 5.212148 6.587498 3.407458 6.169142 3.945025 7.971898 2.178687 7.321369 3.460251 8.888799 1.093249 8.582436 2.181855 5.153904 5.038981 8.443223 2.527863 7.374810 4.355983 9.954817 0.000000 C12H8Cl2O4S3 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 0 375.22699999999986 AuxInfo=1/0/N:16,18,12,14,20,10,1,6,7,3;17,19,13,15,21,11,2,8,9,4;5/E:2*(1,2)(3,4)(8,9);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3;/rA:29ClClS3S3S0O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s4;s4;s3;s4;s10;s11;s10;s11;s12;s13;s14;s15;s1s16s18;s2s17s19;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2914620 0.0920806 0.0775250 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= 13203 NPrTT= 64006 LenC2= 10102 LenP2D= 29511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.46D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 237 237 237 237 237 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2874.57972417016 -2873.40051838650 1.179205783663 -2874.51860471968 -1.118086333179 -2873.74259318770 0.776011531975 -2874.93842002695 -1.195826839247 -2875.42552114834 -0.487101121387 -2875.34893691465 0.076584233690 -2875.52346975415 -0.174532839500 -2875.59064909042 -0.067179336277 -2875.59802349127 -0.007374400841 -2875.60927511491 -0.011251623640 -2875.61055204841 -0.001276933504 -2875.61094600908 -0.000393960671 -2875.61101209364 -0.000066084557 -2875.61103771442 -0.000025620784 -2875.61099931614 0.000038398281 -2875.61099002919 0.000009286949 -2875.61100015381 -0.000010124615 -2875.61099848926 0.000001664544 -2875.61100013653 -0.000001647266 -2875.61100038552 -0.000000248986 -2875.61100038962 -0.000000004105 -2875.61100039136 -0.000000001740 -2875.61100039142 -0.000000000055 -2875.61100039166 -0.000000000241 -2875.61100039161 0.000000000050 -2875.61100039 26 2.866227987442e+03 -1.132836301284e+04 3.322095761514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284760. IVT= 234496 IEndB= 234496 NGot= 939524096 MDV= 308756285 LenX= 308756285 LenY= 308685088 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= 35511 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640059363. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.82D-14 1.11D-09 XBig12= 1.48D+03 2.35D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.82D-14 1.11D-09 XBig12= 1.64D+03 1.01D+01. 87 vectors produced by pass 2 Test12= 1.82D-14 1.11D-09 XBig12= 1.83D+01 5.48D-01. 87 vectors produced by pass 3 Test12= 1.82D-14 1.11D-09 XBig12= 2.76D-02 2.17D-02. 84 vectors produced by pass 4 Test12= 1.82D-14 1.11D-09 XBig12= 9.44D-06 2.69D-04. 22 vectors produced by pass 5 Test12= 1.82D-14 1.11D-09 XBig12= 1.06D-09 2.63D-06. 3 vectors produced by pass 6 Test12= 1.82D-14 1.11D-09 XBig12= 2.58D-13 6.31D-08. 2 vectors produced by pass 7 Test12= 1.82D-14 1.11D-09 XBig12= 3.97D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 459 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.665 -0.758 249.086 11.274 7.812 170.104 762.463 17.726 607.305 39.785 14.475 634.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2432.900S 2018-02-23T00:44:08.000+01:00 -100.73685 -100.73127 -88.31885 -88.31520 -88.12754 -18.80707 -18.80613 -18.80487 -18.80442 -10.01178 -10.00519 -9.99614 -9.98996 -9.97150 -9.97064 -9.96592 -9.96543 -9.96414 -9.95940 -9.95928 -9.95769 -9.21581 -9.21025 -7.91087 -7.90744 -7.72491 -7.04175 -7.03614 -7.02790 -7.02723 -7.02234 -7.02170 -5.93118 -5.92904 -5.92782 -5.92727 -5.92537 -5.92399 -5.74835 -5.74617 -5.73351 -1.00236 -0.99972 -0.91666 -0.91540 -0.85585 -0.84904 -0.80987 -0.80340 -0.73955 -0.73633 -0.73203 -0.72894 -0.68299 -0.65520 -0.62487 -0.61275 -0.60516 -0.57494 -0.56595 -0.51629 -0.51040 -0.47608 -0.46923 -0.46314 -0.45679 -0.45435 -0.44436 -0.43784 -0.43648 -0.43317 -0.42815 -0.42508 -0.42061 -0.39364 -0.38697 -0.38210 -0.37546 -0.36941 -0.36161 -0.33296 -0.32685 -0.30081 -0.29576 -0.29002 -0.28777 -0.28387 -0.28218 -0.27894 -0.27598 -0.27491 -0.27136 -0.26992 -0.26656 -0.26171 -0.26002 -0.23987 -0.18310 -0.18100 -0.10957 -0.10340 -0.09423 -0.08663 -0.06279 -0.06010 -0.04516 -0.03980 -0.03683 -0.02793 -0.01884 -0.00696 0.04576 0.05428 0.07713 0.08785 0.11139 0.11323 0.12102 0.12840 0.13436 0.15366 0.16467 0.17152 0.17238 0.17835 0.18352 0.19433 0.22965 0.23751 0.26067 0.26783 0.28319 0.28758 0.28946 0.29223 0.29529 0.29866 0.30181 0.30393 0.31156 0.31706 0.33094 0.34219 0.34500 0.34905 0.34986 0.35175 0.35731 0.36303 0.36790 0.36949 0.37288 0.37582 0.37926 0.39515 0.39727 0.40440 0.41341 0.42953 0.44330 0.44762 0.45968 0.47421 0.47836 0.49102 0.51109 0.53982 0.56384 0.56449 0.56868 0.57045 0.57637 0.58046 0.58780 0.59292 0.60034 0.60549 0.62843 0.64333 0.65222 0.65545 0.65967 0.66488 0.66797 0.67250 0.69560 0.70633 0.71529 0.72224 0.73348 0.74475 0.74976 0.75475 0.76744 0.77447 0.78463 0.79903 0.80988 0.82638 0.83441 0.87289 0.89198 0.91785 0.91996 0.93641 0.94053 0.95118 0.95669 0.97579 0.99653 1.03332 1.05750 1.06631 1.12573 1.15324 1.17409 1.20579 1.27435 1.28442 1.31746 1.35808 1.39809 1.42266 1.43189 1.48110 4.99806 5.01565 5.01755 5.02966 5.05677 5.09260 5.10218 5.12352 5.21744 5.84194 5.84727 5.87410 5.87626 5.87977 5.88174 7.18925 7.26017 7.30028 8.77123 8.77581 22.21194 22.21771 22.45483 22.46457 22.51486 22.52461 22.57040 22.57893 22.63399 22.64550 22.71732 22.73130 41.36111 41.36952 41.38824 41.40409 191.38543 191.48697 191.54197 217.67100 217.67550 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 Cl Cl S S S O O O O C C C C C C C C C C C C H H H H H H H H -0.012797 -0.020209 0.846256 0.845317 -0.122286 -0.513254 -0.457720 -0.480703 -0.458492 -0.104370 -0.097677 -0.197020 -0.216161 -0.202796 -0.188464 -0.176035 -0.181312 -0.175000 -0.195830 -0.102572 -0.100728 0.289459 0.298795 0.296695 0.330698 0.273306 0.272969 0.274933 0.275000 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 20 21 Cl Cl S S S O O O O C C C C C C C C C C C C -0.012797 -0.020209 0.846256 0.845317 -0.122286 -0.513254 -0.457720 -0.480703 -0.458492 -0.104370 -0.097677 0.092438 0.082634 0.093898 0.142234 0.097272 0.091657 0.099932 0.079170 -0.102572 -0.100728 0.00000 7.53579731e-01 2.18138078e+00 -7.07195608e-01 3.86664880e+02 -7.57864194e-01 2.49085641e+02 1.12735692e+01 7.81184901e+00 1.70104474e+02 -7.5701 -4.3218 -0.0016 -0.0012 -0.0010 0.8048 10.1889 23.2845 31.3771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0709 23.0674 31.3482 36.9368 45.5578 52.7514 69.3875 100.8785 105.3431 123.0155 128.7543 149.0424 177.7288 202.4182 205.5248 219.0501 242.9229 257.2329 264.3164 276.5941 282.1291 356.7915 360.2079 367.4399 373.9620 383.6181 408.6420 408.8572 415.3807 480.8406 482.7779 499.9819 509.2604 607.7530 608.7679 693.4719 693.8234 700.8790 705.3098 801.4008 809.9947 823.7387 825.7598 832.1638 833.0054 936.3711 947.0926 958.5207 959.9184 970.5744 973.0758 974.6305 977.3265 1041.0188 1043.5611 1067.5099 1068.0300 1107.7280 1113.9732 1178.0402 1186.3466 1283.9311 1292.4040 1380.7611 1380.9875 1382.8501 1383.8449 1448.0959 1452.1283 1561.6092 1564.1989 1589.4619 1590.1117 3134.9575 3161.9016 3162.2936 3163.5714 3179.1966 3181.5688 3182.2449 3184.0575 12.7930 6.9315 6.2453 6.0270 8.4065 15.1875 11.9573 10.7042 10.9813 10.2336 11.9731 16.1589 16.6278 15.8657 14.0699 19.4852 15.2392 9.6717 11.6585 8.3938 8.8230 6.4047 5.8594 18.2517 15.7060 10.3777 2.9112 2.9635 9.6824 7.9009 7.9886 3.7012 4.3883 7.1256 7.1285 4.7651 4.5040 6.1490 5.6809 15.5878 16.1412 1.2757 1.2546 1.4066 1.4235 13.7767 18.7517 1.3731 1.3250 1.9071 1.3747 2.9320 7.0045 2.8179 2.7010 3.0497 3.1617 1.3242 1.3466 1.1280 1.1463 1.2317 1.2444 6.7149 3.3521 10.7038 2.9205 2.0949 1.9977 5.8704 6.1151 8.0091 8.1432 1.0936 1.0900 1.0896 1.0894 1.0949 1.0967 1.0973 1.0978 0.0008 0.0022 0.0036 0.0048 0.0103 0.0249 0.0339 0.0642 0.0718 0.0912 0.1169 0.2115 0.3095 0.3830 0.3502 0.5509 0.5298 0.3771 0.4799 0.3784 0.4138 0.4804 0.4479 1.4519 1.2941 0.8998 0.2864 0.2919 0.9843 1.0763 1.0970 0.5451 0.6705 1.5507 1.5565 1.3501 1.2774 1.7797 1.6651 5.8984 6.2395 0.5100 0.5040 0.5739 0.5820 7.1169 9.9101 0.7433 0.7193 1.0585 0.7669 1.6409 3.9419 1.7992 1.7331 2.0476 2.1249 0.9574 0.9846 0.9223 0.9506 1.1963 1.2246 7.5427 3.7666 12.0597 3.2952 2.5882 2.4819 8.4346 8.8153 11.9216 12.1311 6.3323 6.4208 6.4199 6.4239 6.5203 6.5408 6.5469 6.5574 0.1783 0.2239 0.0242 0.0723 0.1092 0.5958 0.8307 2.6944 1.0963 3.5176 5.3744 0.5422 0.5356 1.7094 3.9245 10.7944 4.4242 0.2212 2.4576 5.3643 32.6341 5.1787 1.4217 84.0138 81.7826 211.6620 0.8538 3.6427 10.2827 12.6207 6.7902 146.1137 60.9422 1.0424 0.4809 10.9112 8.9813 32.3387 23.4515 55.3670 98.1979 5.4682 4.4143 38.3110 74.4060 60.2866 39.8801 2.3630 0.5494 12.9503 0.1066 30.3469 38.5130 37.6188 45.6588 85.7233 64.8729 6.2615 7.1210 20.0056 12.1938 2.0593 1.8191 9.9813 11.9183 7.0011 14.4695 56.6931 63.6958 41.9886 56.0535 3.4626 1.2983 29.1521 3.5186 3.8812 1.7709 0.7513 0.2194 3.7744 3.4359 17 17 16 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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