Gaussian 09 GINC-KIMIK2069 CBGUSER 000279786 EM64L-G09RevD.01 22-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 364.17069999999984 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,8,1,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17,18)(19,20)/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:31BrSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s1s2s3;s2;s3;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4818.inp" -scrdir="/scratch/" chk=000279786.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 000279786 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 79 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 3 3 3 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 8 4 5 8 9 6 7 8 10 21 11 13 12 14 15 22 16 23 17 24 18 25 19 26 20 27 19 28 20 29 30 31 1.9267 1.4538 1.4482 1.8096 1.7125 1.4514 1.4458 1.8122 1.719 1.1206 1.3987 1.4038 1.398 1.4039 1.4001 1.1033 1.4012 1.1028 1.3943 1.0969 1.3936 1.0967 1.3963 1.0895 1.3955 1.0896 1.4021 1.0885 1.403 1.0887 1.091 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 8 6 6 6 7 7 8 1 1 1 2 2 3 2 2 11 3 3 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 8 9 8 9 9 7 8 10 8 10 10 2 3 21 3 21 21 11 13 13 12 14 14 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 20 27 27 19 28 28 20 29 29 17 30 30 18 31 31 118.087 103.1925 111.8381 105.7763 109.6485 107.4088 119.1265 105.0123 111.6509 107.4134 108.3528 104.1099 111.2222 111.3944 104.0792 115.4567 105.963 107.873 121.0274 119.0288 119.9326 121.1198 118.9378 119.9025 119.9162 120.52 119.5591 119.9281 120.4828 119.5843 120.1422 119.9229 119.9341 120.1812 119.9504 119.8644 120.0059 119.6321 120.3611 120.0026 119.6028 120.3942 119.7987 120.1453 120.0559 119.7891 120.1939 120.0162 120.2031 120.0233 119.7736 120.1857 120.0705 119.7436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 4 5 5 5 9 9 9 4 4 5 5 8 8 6 6 6 7 7 7 10 10 10 6 6 7 7 8 8 2 2 13 13 2 2 11 11 3 3 14 14 3 3 12 12 9 9 22 22 10 10 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 1 3 21 1 3 21 1 3 21 11 13 11 13 11 13 1 2 21 1 2 21 1 2 21 12 14 12 14 12 14 15 22 15 22 17 24 17 24 16 23 16 23 18 25 18 25 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 17 30 17 30 18 31 18 31 15 30 15 30 16 31 16 31 163.2666 35.0774 -84.2445 -72.0717 159.739 40.4172 44.9784 -83.2109 157.4673 -32.6922 146.0909 -165.6648 13.1184 79.8475 -101.3694 -93.0857 35.018 153.2827 34.667 162.7707 -78.9646 149.4444 -82.4518 35.8129 -27.7548 149.9438 -160.8677 16.831 85.0218 -97.2796 179.1392 -1.6552 0.367 179.5726 -179.1896 0.4949 -0.3928 179.2916 178.8307 -1.975 1.154 -179.6517 -178.9091 0.3743 -1.1818 178.1017 -0.0909 179.5528 -179.3042 0.3395 -0.4308 179.3331 -179.6323 0.1315 0.141 -179.9193 -179.5435 0.3963 0.4801 -179.8462 -178.8039 0.8697 -0.1616 179.8492 -179.8026 0.2082 -0.272 179.8863 179.966 0.1243 0.1363 -179.8744 -179.8035 0.1858 0.2468 -179.911 -179.4274 0.4148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11175 NPrTT= 55382 LenC2= 9847 LenP2D= 30753. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 8.87D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00292 0.00445 0.01257 0.01887 0.01889 0.02064 0.02069 0.02083 0.02090 0.02091 0.02101 0.02105 0.02107 0.02109 0.02115 0.02117 0.02122 0.02131 0.02136 0.02176 0.02286 0.04063 0.04617 0.07680 0.08303 0.08989 0.09338 0.09438 0.10847 0.12345 0.12988 0.13765 0.15809 0.15978 0.15998 0.16000 0.16000 0.16001 0.16003 0.16006 0.16013 0.16107 0.16634 0.18342 0.18729 0.20503 0.22000 0.22004 0.22017 0.22272 0.23452 0.23621 0.24778 0.25011 0.26306 0.31197 0.31623 0.32048 0.33355 0.33443 0.34040 0.34059 0.34695 0.34715 0.34864 0.34892 0.34975 0.34999 0.35541 0.40539 0.41516 0.41779 0.41858 0.42502 0.45184 0.45393 0.45609 0.45870 0.45951 0.46116 0.46381 0.48455 0.52899 0.94250 0.95289 0.97226 RFO step: Lambda=-8.46709007D-08. 1 2 3 0.00258687 0.00000325 0.00000000 0.00000192 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.65852 3.08203 3.08845 3.80469 3.57782 3.07676 3.08103 3.88026 3.59053 2.08859 2.65349 2.65492 2.65371 2.65490 2.67366 2.06888 2.67427 2.06913 2.67152 2.06899 2.67248 2.06911 2.67438 2.06862 2.67432 2.06865 2.67436 2.06874 2.67444 2.06881 2.06994 2.06988 2.09388 1.84108 1.94145 1.80501 1.87751 1.89169 2.09512 1.89542 1.93016 1.84287 1.87201 1.80508 1.97282 1.94149 1.94661 1.96835 1.78694 1.83734 2.08099 2.02190 2.17919 2.07568 2.02835 2.17799 2.03767 2.11772 2.12751 2.03925 2.11449 2.12921 2.04468 2.10256 2.13582 2.04467 2.10384 2.13451 2.10258 2.08119 2.09941 2.10179 2.08175 2.09964 2.09613 2.08652 2.10053 2.09681 2.08631 2.10005 2.10612 2.08877 2.08830 2.10585 2.08916 2.08817 2.88535 0.66418 -1.30149 -1.18475 2.87727 0.91160 0.80455 -1.41661 2.90090 -0.67760 2.41594 -3.00335 0.09019 1.33884 -1.85081 -1.75876 0.47888 2.41342 0.50950 2.74714 -1.60150 2.47360 -1.57194 0.36260 -0.70466 2.38744 -3.01875 0.07335 1.32167 -1.86941 3.09356 -0.07331 0.00468 3.12099 -3.09332 0.03197 -0.00284 3.12246 3.09341 -0.07085 0.00589 3.12482 -3.09385 0.02843 -0.00501 3.11728 -0.00312 3.13405 -3.11928 0.01789 -0.00343 3.13443 -3.12215 0.01571 -0.00059 3.13980 -3.12556 0.01483 0.00163 3.13773 -3.12028 0.01582 0.00001 -3.14018 -3.13712 0.00589 0.00048 -3.13896 -3.13734 0.00640 0.00193 -3.14108 -3.13845 0.00173 0.00045 3.13990 -3.13560 0.00385 0.00003 0.00004 0.00001 0.00003 0.00004 0.00005 0.00003 0.00005 -0.00006 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 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 -0.00004 0.00004 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00004 0.00002 -0.00007 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00006 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00011 -0.00013 -0.00005 0.00003 0.00021 -0.00006 -0.00004 0.00051 -0.00014 0.00001 -0.00006 -0.00003 -0.00003 -0.00004 0.00003 -0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00072 0.00034 0.00035 -0.00016 0.00014 0.00016 0.00010 -0.00026 -0.00010 0.00015 -0.00006 0.00021 -0.00014 -0.00020 0.00000 0.00000 0.00012 -0.00006 0.00000 0.00006 -0.00023 0.00018 0.00005 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00005 0.00004 0.00001 -0.00002 0.00005 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00052 0.00052 0.00039 0.00038 0.00039 0.00026 0.00043 0.00043 0.00030 0.00029 0.00037 0.00009 0.00018 -0.00030 -0.00022 0.00005 0.00023 0.00029 0.00024 0.00042 0.00048 0.00034 0.00052 0.00058 0.00277 0.00272 0.00265 0.00260 0.00274 0.00268 0.00001 -0.00001 -0.00008 -0.00010 -0.00001 -0.00006 0.00007 0.00002 0.00007 0.00033 0.00012 0.00039 -0.00011 -0.00015 -0.00018 -0.00022 0.00006 0.00002 0.00008 0.00004 0.00005 0.00003 -0.00022 -0.00024 -0.00004 -0.00005 0.00001 0.00000 0.00007 0.00005 0.00011 0.00009 -0.00004 0.00000 0.00000 0.00004 -0.00015 -0.00003 -0.00014 -0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00009 -0.00003 0.00011 -0.00001 0.00012 0.00008 0.00005 0.00017 0.00003 0.00008 0.00007 -0.00014 -0.00007 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00004 -0.00003 -0.00007 -0.00007 0.00007 0.00007 0.00001 -0.00002 -0.00006 0.00000 0.00003 0.00002 0.00000 0.00002 -0.00013 0.00006 0.00007 -0.00010 0.00008 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00005 0.00009 0.00006 0.00000 0.00003 0.00000 0.00096 0.00089 0.00097 0.00091 0.00100 0.00093 0.00002 -0.00005 -0.00003 -0.00006 -0.00013 -0.00011 -0.00003 -0.00010 -0.00007 0.00051 0.00067 0.00053 0.00069 0.00045 0.00061 0.00018 -0.00002 0.00025 0.00006 -0.00019 -0.00004 -0.00027 -0.00011 0.00015 0.00013 -0.00003 -0.00005 -0.00019 -0.00021 -0.00002 -0.00004 -0.00021 -0.00014 -0.00001 0.00006 0.00001 -0.00002 0.00003 0.00000 0.00024 0.00023 0.00008 0.00007 0.00010 0.00002 0.00012 0.00005 0.00021 -0.00003 0.00014 -0.00010 0.00007 -0.00005 0.00010 -0.00002 -0.00022 0.00001 -0.00021 0.00003 -0.00013 0.00000 -0.00005 0.00007 0.00023 -0.00005 0.00000 0.00020 0.00024 0.00002 0.00004 0.00037 -0.00021 0.00001 -0.00002 -0.00005 -0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00005 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00066 0.00033 0.00036 -0.00020 0.00012 0.00009 0.00003 -0.00019 -0.00003 0.00016 -0.00009 0.00015 -0.00013 -0.00017 0.00001 0.00000 0.00014 -0.00018 0.00005 0.00013 -0.00032 0.00026 0.00007 -0.00005 0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00010 0.00007 0.00004 -0.00004 0.00007 -0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00052 0.00056 0.00039 0.00044 0.00048 0.00031 0.00043 0.00047 0.00030 0.00125 0.00126 0.00107 0.00108 0.00070 0.00072 0.00007 0.00017 0.00026 0.00018 0.00029 0.00037 0.00031 0.00042 0.00050 0.00328 0.00339 0.00318 0.00329 0.00319 0.00330 0.00019 -0.00003 0.00017 -0.00004 -0.00021 -0.00010 -0.00020 -0.00009 0.00021 0.00046 0.00009 0.00034 -0.00031 -0.00037 -0.00020 -0.00026 -0.00015 -0.00012 0.00007 0.00010 0.00005 0.00001 -0.00020 -0.00024 0.00020 0.00018 0.00009 0.00007 0.00017 0.00007 0.00023 0.00013 0.00016 -0.00002 0.00013 -0.00005 -0.00008 -0.00008 -0.00004 -0.00004 -0.00019 0.00000 -0.00017 0.00002 -0.00003 -0.00003 0.00006 0.00006 3.65876 3.08198 3.08844 3.80489 3.57805 3.07678 3.08107 3.88062 3.59032 2.08860 2.65346 2.65488 2.65370 2.65485 2.67369 2.06886 2.67427 2.06908 2.67154 2.06897 2.67251 2.06911 2.67436 2.06861 2.67431 2.06865 2.67436 2.06874 2.67443 2.06881 2.06994 2.06988 2.09394 1.84042 1.94178 1.80537 1.87730 1.89180 2.09521 1.89545 1.92997 1.84284 1.87217 1.80499 1.97297 1.94135 1.94644 1.96837 1.78694 1.83748 2.08081 2.02195 2.17932 2.07536 2.02861 2.17805 2.03762 2.11773 2.12755 2.03922 2.11450 2.12924 2.04457 2.10263 2.13586 2.04463 2.10391 2.13447 2.10254 2.08121 2.09942 2.10177 2.08179 2.09962 2.09615 2.08652 2.10051 2.09679 2.08633 2.10005 2.10616 2.08876 2.08827 2.10589 2.08913 2.08816 2.88586 0.66474 -1.30110 -1.18431 2.87775 0.91191 0.80498 -1.41614 2.90120 -0.67635 2.41721 -3.00229 0.09127 1.33954 -1.85009 -1.75870 0.47905 2.41368 0.50968 2.74743 -1.60113 2.47392 -1.57152 0.36310 -0.70138 2.39083 -3.01557 0.07663 1.32486 -1.86612 3.09375 -0.07334 0.00485 3.12095 -3.09353 0.03187 -0.00304 3.12237 3.09362 -0.07039 0.00598 3.12516 -3.09415 0.02807 -0.00521 3.11701 -0.00327 3.13393 -3.11921 0.01799 -0.00337 3.13444 -3.12235 0.01547 -0.00039 3.13997 -3.12547 0.01490 0.00180 3.13781 -3.12005 0.01595 0.00017 -3.14020 -3.13698 0.00583 0.00040 -3.13905 -3.13738 0.00636 0.00174 -3.14108 -3.13862 0.00175 0.00042 3.13987 -3.13554 0.00391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000016 0.009987 0.002587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327694e-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 R31 R32 1 2 2 2 2 3 3 3 3 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 8 4 5 8 9 6 7 8 10 21 11 13 12 14 15 22 16 23 17 24 18 25 19 26 20 27 19 28 20 29 30 31 1.936 1.6309 1.6343 2.0134 1.8933 1.6282 1.6304 2.0533 1.9 1.1052 1.4042 1.4049 1.4043 1.4049 1.4148 1.0948 1.4152 1.0949 1.4137 1.0949 1.4142 1.0949 1.4152 1.0947 1.4152 1.0947 1.4152 1.0947 1.4153 1.0948 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 A54 4 4 4 5 5 8 6 6 6 7 7 8 1 1 1 2 2 3 2 2 11 3 3 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 8 9 8 9 9 7 8 10 8 10 10 2 3 21 3 21 21 11 13 13 12 14 14 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 20 27 27 19 28 28 20 29 29 17 30 30 18 31 31 119.9705 105.4861 111.2366 103.4196 107.5731 108.3858 120.0417 108.5996 110.5902 105.5886 107.2583 103.4232 113.0345 111.239 111.5326 112.7782 102.3843 105.2719 119.232 115.8463 124.8584 118.9277 116.2158 124.7894 116.7499 121.3365 121.8971 116.8404 121.1514 121.995 117.1513 120.4681 122.3737 117.151 120.5411 122.2983 120.469 119.2433 120.2872 120.4236 119.2753 120.3007 120.0994 119.549 120.3516 120.1383 119.5368 120.3241 120.6715 119.6777 119.6508 120.6565 119.6999 119.6434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 4 4 5 5 5 9 9 9 4 4 5 5 8 8 6 6 6 7 7 7 10 10 10 6 6 7 7 8 8 2 2 13 13 2 2 11 11 3 3 14 14 3 3 12 12 9 9 22 22 10 10 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 1 3 21 1 3 21 1 3 21 11 13 11 13 11 13 1 2 21 1 2 21 1 2 21 12 14 12 14 12 14 15 22 15 22 17 24 17 24 16 23 16 23 18 25 18 25 19 26 19 26 20 27 20 27 19 28 19 28 20 29 20 29 17 30 17 30 18 31 18 31 15 30 15 30 16 31 16 165.3183 38.0547 -74.5698 -67.8812 164.8552 52.2307 46.0976 -81.166 166.2096 -38.8234 138.4234 -172.0795 5.1674 76.7096 -106.0435 -100.7698 27.4377 138.2787 29.1921 157.3996 -91.7593 141.727 -90.0656 20.7755 -40.3741 136.7901 -172.9618 4.2024 75.7264 -107.1095 177.2481 -4.2004 0.2679 178.8194 -177.2344 1.832 -0.1624 178.904 177.2392 -4.0593 0.3373 179.0388 -177.2644 1.6292 -0.2868 178.6068 -0.1787 179.5678 -178.7214 1.0251 -0.1964 179.5898 -178.8861 0.9002 -0.034 179.897 -179.0813 0.8497 0.0936 179.7788 -178.779 0.9062 0.0004 -179.9188 -179.7435 0.3374 0.0277 -179.8494 -179.7564 0.3666 0.1104 -179.9703 -179.82 0.0992 0.026 179.9031 -179.6567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.17069999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,8,1,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17,18)(19,20)/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:31BrSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s1s2s3;s2;s3;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.083992 0.000000 3.089284 3.062310 0.000000 4.261094 1.453754 3.068906 0.000000 3.470094 1.448216 4.218064 2.488609 0.000000 3.716436 3.111267 1.451365 2.918710 4.512167 0.000000 3.120797 4.244377 1.445751 4.476573 5.239023 2.497863 0.000000 1.926720 1.809583 1.812197 2.566859 2.607095 2.598669 2.634841 0.000000 3.295529 1.712476 3.785583 2.626423 2.587995 3.286946 4.808238 2.839269 0.000000 4.444970 3.713218 1.719039 3.167561 4.672121 2.627277 2.571065 2.785324 4.889136 0.000000 4.055123 2.712630 3.834696 3.062879 3.872135 2.842254 4.845566 3.540945 1.398741 5.009075 0.000000 5.384563 3.800404 2.719108 2.756625 4.761433 3.042602 3.848344 3.531263 4.999918 1.397987 5.028133 0.000000 3.580594 2.690008 4.956958 3.832445 2.898955 4.583588 5.794401 3.733391 1.403769 6.128608 2.426222 6.314871 0.000000 5.035070 4.838997 2.694728 4.429964 5.576507 3.847805 2.882334 3.634820 6.107931 1.403917 6.321970 2.425328 7.254576 0.000000 4.891249 4.008263 5.025446 4.431462 4.998059 3.937966 5.848761 4.779144 2.422860 6.314256 1.400119 6.355924 2.797494 7.606996 0.000000 6.610964 4.958654 4.015835 3.827933 5.707442 4.419161 4.972005 4.747250 6.274815 2.423263 6.347088 1.401170 7.555703 2.797045 7.672495 0.000000 4.503265 3.990009 5.923441 4.991435 4.285192 5.330794 6.653331 4.920146 2.424952 7.230993 2.801887 7.412253 1.394316 8.394197 2.426021 8.695086 0.000000 6.324029 5.789507 3.995039 5.162763 6.399850 5.003617 4.263448 4.820275 7.184467 2.424927 7.409778 2.801578 8.352203 1.393591 8.732245 2.425854 9.540818 0.000000 5.081004 4.508213 5.949506 5.231873 5.162477 5.062677 6.674312 5.351710 2.796013 7.308121 2.421875 7.427556 2.419336 8.546674 1.396337 8.744115 1.402130 9.707560 0.000000 7.011564 5.836792 4.515057 4.912000 6.453973 5.232969 5.137270 5.280157 7.253399 2.796454 7.418114 2.422002 8.482159 2.419377 8.758736 1.395480 9.672358 1.403036 9.792985 0.000000 2.453280 2.376100 2.405505 2.976352 2.669170 3.490716 3.029709 1.120645 3.741770 2.768534 4.577744 3.558189 4.505714 3.277391 5.844198 4.539670 5.784130 4.319257 6.353609 4.855206 0.000000 4.385080 2.888565 3.314132 2.763308 4.248392 2.089336 4.423734 3.503042 2.177385 4.326411 1.103254 4.238467 3.430493 5.682837 2.168307 5.546574 3.905081 6.711279 3.418693 6.651618 4.514422 0.000000 5.388413 3.355403 2.893509 2.099270 4.448122 2.720428 4.225589 3.546147 4.343437 2.175954 4.239644 1.102826 5.697827 3.429136 5.536499 2.169167 6.715844 3.904377 6.645669 3.418468 3.825246 3.413871 0.000000 3.575562 2.835126 5.347954 4.122469 2.482641 5.239611 6.135883 3.839193 2.170204 6.398140 3.419651 6.628107 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21810 0.77256 1.23358 1.28546 1.11912 0.37773 0.42047 0.30855 0.02255 0.02334 0.01858 0.74090 1.22758 0.97483 1.00642 1.14556 0.39016 1.80057 1.79970 1.80031 0.20780 0.20849 0.20748 0.76277 0.74180 0.75661 0.44520 0.37375 0.26877 0.74089 1.22759 0.97477 1.00649 1.14257 0.38959 1.80056 1.79993 1.80024 0.20776 0.20833 0.20772 0.76163 0.74554 0.75499 0.39549 0.38084 0.29854 1.13250 0.85909 0.94943 1.03858 1.15486 1.21974 1.04519 0.40188 0.46584 0.31280 1.13253 0.85905 0.95602 1.03289 1.25256 1.05139 1.10822 0.44991 0.32926 0.36268 1.13250 0.85910 0.94922 1.03954 1.12323 1.22442 1.07451 0.37616 0.46256 0.33793 1.13253 0.85904 0.95693 1.03183 1.23190 1.04059 1.13889 0.43691 0.31506 0.38270 1.17439 0.81366 0.69951 0.97479 0.89406 0.88798 0.85647 0.26881 0.18223 0.22492 1.17418 0.81389 0.74559 0.53680 0.86213 0.90102 0.92932 -0.04796 0.08769 0.12975 1.17419 0.81388 0.74501 0.52672 0.87334 0.89642 0.91961 -0.03137 0.09164 0.13457 1.17440 0.81396 0.76116 0.53526 0.95875 0.78942 0.86030 0.07031 0.07820 0.12551 1.17441 0.81396 0.76158 0.52978 0.96659 0.79441 0.84512 0.09024 0.07454 0.10827 1.17439 0.81401 0.75705 0.53803 0.90603 0.82691 0.88040 -0.05664 0.21907 0.18466 1.17438 0.81403 0.75524 0.53902 0.90136 0.84054 0.87579 -0.05089 0.20333 0.20692 1.17438 0.81412 0.75711 0.52157 0.90851 0.83044 0.88519 -0.04126 0.21168 0.16762 1.17438 0.81412 0.75728 0.52103 0.90880 0.83732 0.87797 -0.05061 0.20756 0.17968 1.17438 0.81413 0.75658 0.51485 0.92776 0.82159 0.87577 0.08736 0.13055 0.10426 1.17438 0.81413 0.75677 0.51402 0.93287 0.82606 0.86474 0.10997 0.11647 0.09664 1.17443 0.81411 0.76190 0.52667 0.94253 0.80622 0.85747 0.12364 0.14907 0.05760 1.17443 0.81411 0.76153 0.52875 0.94051 0.81640 0.85017 0.10387 0.14850 0.07770 0.48705 0.08668 0.49844 0.18516 0.49909 0.18985 0.50803 0.20321 0.50793 0.20565 0.51606 0.23548 0.51602 0.23485 0.51680 0.23720 0.51665 0.23679 0.51683 0.24045 0.51671 0.24011 0.0294 0.5349 0.4544 0.7025 -97.2124 -159.2811 -137.4751 9.1564 2.0378 1.2751 34.1105 -27.9582 -6.1523 9.1564 2.0378 1.2751 47.9359 -98.5543 190.9203 24.5275 -14.0551 52.1445 16.8169 -28.7744 88.2322 19.4260 -5062.6801 -1362.7253 -1522.6914 207.5234 -244.2092 118.4555 -22.9178 -274.6634 -19.3729 -1263.2585 -1233.0182 -486.8359 -18.9541 -78.5854 71.3775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.17069999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,8,1,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17,18)(19,20)/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:31BrSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s1s2s3;s2;s3;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294250 0.000000 3.293101 3.386883 0.000000 4.619848 1.630941 3.448291 0.000000 3.673177 1.634335 4.699219 2.827393 0.000000 4.170981 3.461132 1.628153 3.217869 5.047089 0.000000 3.311907 4.689812 1.630410 5.028417 5.810950 2.822591 0.000000 1.936008 2.013356 2.053343 2.909824 2.872625 2.999952 2.945121 0.000000 3.647833 1.893299 4.167127 2.912305 2.850282 3.677485 5.256556 3.169041 0.000000 4.703294 4.193796 1.900025 3.684080 5.295381 2.904626 2.847184 3.104460 5.479626 0.000000 4.338948 2.855312 4.093251 3.310206 4.141371 3.104178 5.158776 3.795468 1.404164 5.511260 0.000000 5.536520 4.116480 2.857152 3.111407 5.190745 3.303589 4.137064 3.691612 5.515945 1.404281 5.552365 0.000000 4.027950 2.806714 5.373835 4.046478 3.016231 5.027196 6.291538 4.055741 1.404925 6.711687 2.490088 6.778529 0.000000 5.292222 5.408733 2.818203 5.037828 6.345563 4.034852 3.020712 4.005333 6.714679 1.404910 6.772728 2.489395 7.883473 0.000000 5.238927 4.158192 5.309015 4.668152 5.241132 4.218396 6.169671 5.061202 2.400383 6.833072 1.414841 6.911758 2.846119 8.054995 0.000000 6.766090 5.338272 4.162907 4.229860 6.212237 4.657919 5.241027 4.942366 6.843015 2.401923 6.912797 1.415163 8.069217 2.846917 8.268280 0.000000 4.990866 4.127432 6.339198 5.210815 4.419305 5.767414 7.135045 5.259090 2.405225 7.823185 2.854569 7.919487 1.413706 8.999097 2.459477 9.245780 0.000000 6.571237 6.377573 4.138128 5.780740 7.195338 5.196831 4.425595 5.179623 7.830870 2.405644 7.915440 2.853441 9.007179 1.414215 9.234345 2.459307 10.175364 0.000000 5.518061 4.656373 6.307978 5.459692 5.351062 5.431407 7.078058 5.672077 2.764682 7.871503 2.456676 7.972949 2.451140 9.070606 1.415221 9.329391 1.415211 10.272522 0.000000 7.209287 6.344516 4.664633 5.445623 7.134062 5.446309 5.354918 5.564097 7.882521 2.766037 7.972038 2.456373 9.085308 2.452100 9.324322 1.415191 10.281483 1.415255 10.383863 0.000000 2.557416 2.495922 2.575519 3.153835 2.916440 3.764997 3.383598 1.105236 4.033507 2.937152 4.772023 3.461328 4.825600 3.658233 6.079885 4.503142 6.123257 4.656413 6.651912 5.007725 0.000000 4.530971 2.986905 3.447735 2.994680 4.512156 2.191370 4.620661 3.660966 2.183859 4.757149 1.094802 4.767387 3.473912 6.033849 2.199387 6.117960 3.948996 7.138023 3.459485 7.170128 4.599172 0.000000 5.458556 3.458037 2.980838 2.191402 4.634566 2.990395 4.501746 3.555429 4.758224 2.182129 4.767674 1.094935 6.036973 3.472296 6.120564 2.200811 7.142642 3.947987 7.174383 3.460078 3.514437 4.008651 0.000000 4.015407 2.887648 5.756132 4.272041 2.478192 5.671208 6.648255 4.121926 2.175421 6.945484 3.467636 7.000686 1.094864 8.054372 3.940340 8.215938 2.203364 9.120754 3.458400 9.188918 4.693357 4.356504 6.313604 0.000000 5.024122 5.793668 2.902566 5.683111 6.707101 4.262137 2.487900 4.114246 6.948253 2.176237 6.994397 3.467766 8.051746 1.094928 8.198331 3.941207 9.107865 2.203099 9.168938 3.458746 3.864231 6.311870 4.355557 8.230678 0.000000 6.005672 5.025324 5.679755 5.314100 6.235098 4.388796 6.465704 5.785714 3.397725 7.189419 2.171008 7.270148 3.940766 8.384438 1.094664 8.603153 3.450828 9.552451 2.182605 9.645460 6.824051 2.528280 6.498643 5.034989 8.513499 0.000000 7.546443 5.705048 5.028002 4.399449 6.502090 5.304586 6.233851 5.655368 7.201321 3.399164 7.273283 2.171662 8.403321 3.941588 8.607895 1.094685 9.570543 3.450827 9.657270 2.182739 5.220027 6.495964 2.530796 8.536122 5.035877 8.935692 0.000000 5.622663 4.979474 7.316479 6.140819 4.980625 6.831120 8.037093 6.091651 3.403434 8.797380 3.949289 8.905632 2.173358 9.941418 3.451332 10.213264 1.094732 11.117800 2.183340 11.236446 6.893391 5.043724 8.137429 2.540014 10.019508 4.355236 10.526117 0.000000 7.238093 7.358492 4.991324 6.846109 8.104788 6.125332 4.989512 6.022385 8.806367 3.403758 8.900846 3.948189 9.950932 2.173714 10.199296 3.451052 11.117422 1.094769 11.225213 2.183117 5.457184 8.131801 5.042753 10.035246 2.539153 10.503973 4.355124 12.042101 0.000000 6.439670 5.751549 7.272901 6.517897 6.402605 6.328311 7.951025 6.720593 3.860049 8.878682 3.445197 8.995400 3.440735 10.061154 2.176634 10.353072 2.176335 11.280648 1.095367 11.408014 7.717532 4.363633 8.192325 4.365719 10.122567 2.509651 10.671660 2.510287 12.223618 0.000000 8.248009 7.311387 5.759777 6.344209 8.010951 6.503321 6.407199 6.605596 8.892414 3.861371 8.995346 3.445207 10.080596 3.441503 10.349161 2.176821 11.294208 2.176268 11.410959 1.095334 5.985358 8.187242 4.364978 10.148843 4.365559 10.659684 2.510209 12.240673 2.509759 12.437214 0.000000 0.3929854 0.1565913 0.1408350 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= 227 227 228 228 228 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 11175 NPrTT= 55382 LenC2= 9626 LenP2D= 29577. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 1.07D-03 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 226 226 227 227 227 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1609.84667478007 -1608.82343540308 1.023239376992 -1610.30428508748 -1.480849684399 -1610.11776128320 0.186523804281 -1610.64953512206 -0.531773838867 -1610.69726033424 -0.047725212178 -1610.71240527636 -0.015144942121 -1610.71504494546 -0.002639669096 -1610.71519208662 -0.000147141163 -1610.71521966410 -0.000027577475 -1610.71522283509 -0.000003170997 -1610.71522310661 -0.000000271511 -1610.71522314723 -0.000000040623 -1610.71522315550 -0.000000008270 -1610.71522315651 -0.000000001016 -1610.71522315662 -0.000000000102 -1610.71522315662 -0.000000000003 -1610.71522315663 -0.000000000006 -1610.71522316 18 1.599267758962e+03 -7.621652565869e+03 2.494483341244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 192843 IEndB= 192843 NGot= 402653184 MDV= 402534342 LenX= 402534342 LenY= 402476780 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. Fock matrices will be formed incrementally for 20 cycles. 1.15823641e-02 2.10461730e-01 1.78781970e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010632059 -0.012210539 -0.015728665 -0.036846932 -0.097025525 -0.012621029 0.032952194 0.098438349 -0.015191988 0.089810255 0.033780336 0.151718478 -0.022835435 0.138772206 -0.126521609 -0.109383913 -0.027723574 0.142902709 0.049100513 -0.149225559 -0.109494617 0.017845654 0.009828621 -0.063933250 -0.062999753 -0.026818425 0.013086689 0.058609738 0.031579854 0.019250249 0.016354838 -0.005718843 0.017358690 -0.017615687 0.005778512 0.015566699 0.004799912 0.012045020 -0.015138729 -0.003562869 -0.012122058 -0.016229075 0.001546008 -0.003184321 0.005871273 -0.003128039 0.002464124 0.006147550 -0.006791527 0.000575713 -0.001639901 0.007821379 0.001018092 -0.000369639 -0.011439246 -0.003409464 -0.000102540 0.011653577 0.003980429 0.000199835 -0.006326158 -0.000536007 0.010679234 -0.005191938 0.002746393 -0.004871167 0.006362368 -0.002931264 -0.004059364 0.001220136 -0.000095759 0.000964064 -0.001111334 -0.000251592 0.000556100 0.000150188 -0.001756940 0.002665246 -0.000478460 0.001715668 0.002561117 -0.002565715 0.001448319 -0.002742524 0.002904340 -0.001348428 -0.002345785 -0.002912447 -0.001232904 0.000606779 0.002690412 0.001419565 0.000855171 0.151718478 0.043664900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1610.87094034343 -1610.87121455096 -0.000274207533 -1610.87117957469 0.000034976273 -1610.87121687722 -0.000037302533 -1610.87121763176 -0.000000754538 -1610.87121830724 -0.000000675479 -1610.87121833417 -0.000000026926 -1610.87121833618 -0.000000002014 -1610.87121833646 -0.000000000279 -1610.87121833650 -0.000000000037 -1610.87121833654 -0.000000000045 -1610.87121833650 0.000000000036 -1610.87121834 12 1.596035195385e+03 -7.372429983318e+03 2.372733874136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 192843 IEndB= 192843 NGot= 402653184 MDV= 402534342 LenX= 402534342 LenY= 402476780 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.306908 -88.304112 -18.780364 -18.780335 -18.779308 -18.778835 -10.025097 -9.974382 -9.973492 -9.946007 -9.944229 -9.941379 -9.940375 -9.939696 -9.939509 -9.938410 -9.938324 -9.937884 -9.936352 -7.898917 -7.896074 -5.918810 -5.916734 -5.916149 -5.916092 -5.914040 -5.913035 -0.985201 -0.979936 -0.893371 -0.891127 -0.816205 -0.814883 -0.805773 -0.730495 -0.727894 -0.711010 -0.709249 -0.687446 -0.651918 -0.613192 -0.581562 -0.579622 -0.562725 -0.549855 -0.507487 -0.499955 -0.463649 -0.461273 -0.449838 -0.441573 -0.440005 -0.435551 -0.425853 -0.419939 -0.411525 -0.410255 -0.408105 -0.403302 -0.397233 -0.361270 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0.669244 0.682602 0.690110 0.699451 0.701488 0.743455 0.748489 0.772335 0.788043 0.796759 0.802490 0.822339 0.836474 0.875327 0.878322 0.885534 0.895042 0.899159 0.919867 0.934311 0.935595 0.957699 0.987847 0.996611 0.999545 1.018593 1.039201 1.046765 1.074199 1.099328 1.111176 1.166965 1.168921 1.234912 1.251300 1.307998 1.310760 1.407529 1.426003 1.446729 1.459163 1.515197 1.546684 5.036207 5.053377 5.076057 5.088235 5.138196 5.204649 6.552142 7.318529 7.415939 22.251933 22.257364 22.458414 22.500833 22.506234 22.523732 22.526553 22.603205 22.604754 22.642264 22.646908 22.743629 22.746243 41.395973 41.406577 41.430307 41.436821 191.534023 191.655199 121.098030 121.098035 29.118776 29.119037 29.118944 29.119009 15.956720 15.953762 15.953688 15.954779 15.954683 15.954335 15.956073 15.954288 15.956159 15.955939 15.956038 15.956143 15.955907 18.405892 18.405964 17.468137 17.474494 17.475435 17.467946 17.473931 17.476450 2.569531 2.636921 2.836660 2.868957 1.545104 1.528919 0.840096 1.856655 1.871635 1.629950 1.630621 1.728501 2.493352 1.850273 1.493626 1.496258 1.754192 1.847056 1.269573 1.312386 1.431925 1.714122 1.721418 1.726234 1.567739 1.728207 1.242563 1.381611 1.344643 1.871255 1.681439 1.720846 2.066611 1.011791 1.021464 1.500453 1.491052 1.378950 1.395855 1.244063 1.056577 1.456030 1.643446 1.538494 1.846654 1.946438 1.232379 1.370231 2.151921 2.276693 1.995588 2.294724 2.167322 2.812291 2.439090 2.003380 2.169110 1.720084 1.431235 1.432580 2.589344 2.434022 2.617182 2.792959 2.543040 2.796440 0.634844 0.476081 0.540361 1.777343 1.786120 1.335236 1.269021 1.182987 1.174442 1.255278 1.260218 1.238089 1.383722 1.351752 1.532733 1.499250 1.099401 1.157552 1.006750 0.971361 1.393518 1.427521 1.361392 1.422889 1.383902 1.357254 1.385017 1.376895 1.570575 1.668921 1.659786 1.413399 1.744890 1.593962 1.669818 1.725829 1.653706 1.649230 1.463864 1.503341 1.462667 1.640614 2.000329 1.859808 2.033931 1.965261 1.608584 1.727498 1.596278 1.713535 1.705074 2.090736 1.832877 1.954142 1.875814 1.859166 1.810888 1.741790 2.271690 2.205003 1.865722 2.191600 2.100601 2.292254 2.251665 2.319026 2.493365 2.494731 2.956268 3.242947 2.447884 1.999166 2.047840 2.349678 2.237121 2.633457 2.519182 2.534707 2.830725 2.738608 2.695065 2.641708 2.593946 2.690948 2.744206 2.714872 2.780515 2.794239 2.837677 2.829441 2.945979 2.877000 2.948835 2.964461 2.926559 2.933074 3.091217 3.074169 3.059078 3.099165 3.360916 3.032064 2.976877 2.843840 2.698289 2.662512 2.783586 2.649456 2.887087 2.787958 3.698583 3.139119 4.212511 3.657835 3.900637 3.152768 4.002743 4.733038 13.647579 13.813010 13.875615 13.885217 13.841995 13.829900 4.134712 29.025841 29.705885 57.406358 57.407162 57.391769 57.407411 57.407045 57.405885 57.405730 57.394586 57.394577 57.394583 57.394793 57.382663 57.382753 105.857472 105.856928 105.853090 105.852854 495.300878 495.433502 1.596035195385D+03 PT8208.600S 2018-03-22T08:14:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br S S O O O O C C C C C C C C C C C C C H H H H H H H H H H H 0.199944 1.141313 1.156528 -0.579920 -0.534492 -0.579169 -0.526389 -0.976836 -0.132420 -0.144018 -0.167284 -0.158894 -0.243900 -0.259710 -0.229349 -0.227528 -0.207226 -0.206044 -0.213637 -0.215974 0.426278 0.316407 0.311064 0.288769 0.286420 0.248466 0.249137 0.246004 0.246563 0.242713 0.243187 0.00000 -18.77883 -10.02510 -9.97438 -9.97349 -9.94601 -9.94423 -9.94138 -9.94038 -9.93970 -9.93951 -9.93841 -9.93832 -9.93788 -9.93635 -7.89892 -7.89607 -5.91881 -5.91673 -5.91615 -5.91609 -5.91404 -5.91303 -0.98520 -0.97994 -0.89337 -0.89113 -0.81620 -0.81488 -0.80577 -0.73049 -0.72789 -0.71101 -0.70925 -0.68745 -0.65192 -0.61319 -0.58156 -0.57962 -0.56273 -0.54986 -0.50749 -0.49995 -0.46365 -0.46127 -0.44984 -0.44157 -0.44001 -0.43555 -0.42585 -0.41994 -0.41152 -0.41025 -0.40811 -0.40330 -0.39723 -0.36127 -0.35895 -0.34964 -0.34737 -0.33712 -0.33513 -0.30213 -0.29947 -0.27275 -0.26801 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0.99955 1.01859 1.03920 1.04677 1.07420 1.09933 1.11118 1.16697 1.16892 1.23491 1.25130 1.30800 1.31076 1.40753 1.42600 1.44673 1.45916 1.51520 1.54668 5.03621 5.05338 5.07606 5.08824 5.13820 5.20465 6.55214 7.31853 7.41594 22.25193 22.25736 22.45841 22.50083 22.50623 22.52373 22.52655 22.60321 22.60475 22.64226 22.64691 22.74363 22.74624 41.39597 41.40658 41.43031 41.43682 191.53402 191.65520 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.30691 -88.30411 -18.78036 -18.78033 -18.77931 -18.77883 -10.02510 -9.97438 -9.97349 -9.94601 -9.94423 -9.94138 -9.94038 -9.93970 -9.93951 -9.93841 -9.93832 -9.93788 -9.93635 -7.89892 -7.89607 -5.91881 -5.91673 -5.91615 -5.91609 -5.91404 -5.91303 -0.98520 -0.97994 -0.89337 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0.04174 0.02988 -0.07810 -0.10740 -0.07617 0.02468 0.02224 -0.12237 -0.07527 -0.01197 -0.00753 0.01273 0.00453 0.00393 0.00505 0.04855 -0.01452 -0.00405 0.00691 0.00816 0.00748 -0.01486 -0.01878 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21914 0.77813 1.27242 1.27724 1.08316 0.42081 0.42066 0.28358 0.01867 0.02143 0.01570 0.74106 1.22734 0.97814 1.00521 1.13680 0.60616 1.79756 1.79689 1.79632 0.20946 0.20953 0.20852 0.70302 0.69352 0.69847 0.50467 0.44023 0.32139 0.74106 1.22734 0.97817 1.00524 1.13494 0.60822 1.79740 1.79683 1.79648 0.20939 0.20948 0.20883 0.70194 0.69345 0.69704 0.46845 0.43397 0.35207 1.13285 0.85893 0.97655 1.02306 1.14067 1.20741 0.91523 0.45347 0.49345 0.33481 1.13288 0.85889 0.98098 1.01834 1.22769 1.00034 1.02710 0.49195 0.37827 0.39674 1.13285 0.85894 0.97674 1.02415 1.10367 1.21470 0.94570 0.43038 0.49328 0.35256 1.13288 0.85888 0.98213 1.01692 1.20656 0.97430 1.07413 0.48149 0.36052 0.41814 1.17491 0.81361 0.72873 0.95712 0.83932 0.80769 0.76858 0.23349 0.18674 0.20013 1.17448 0.81389 0.75244 0.58128 0.78651 0.87143 0.90491 -0.01153 0.07381 0.10498 1.17449 0.81390 0.75167 0.57484 0.80093 0.87484 0.88443 -0.01287 0.07091 0.14479 1.17441 0.81401 0.76081 0.55090 0.95611 0.81325 0.83912 0.10952 0.07766 0.12389 1.17440 0.81402 0.76014 0.54975 0.96914 0.82919 0.81077 0.13194 0.07007 0.11227 1.17440 0.81406 0.75735 0.55082 0.89312 0.85510 0.86191 -0.04978 0.21555 0.18455 1.17440 0.81407 0.75670 0.54965 0.89369 0.87327 0.84381 -0.05487 0.21255 0.20332 1.17443 0.81415 0.75881 0.52895 0.89698 0.84396 0.85952 -0.04351 0.20191 0.18044 1.17443 0.81415 0.75892 0.52856 0.90180 0.85985 0.83810 -0.05468 0.19457 0.19914 1.17442 0.81416 0.75788 0.52522 0.91889 0.83071 0.85231 0.09596 0.10841 0.12892 1.17443 0.81416 0.75815 0.52500 0.92792 0.84363 0.82913 0.10785 0.09126 0.13297 1.17445 0.81416 0.76068 0.52824 0.93543 0.82444 0.83380 0.11877 0.13228 0.08821 1.17445 0.81416 0.76041 0.52939 0.93901 0.83877 0.81650 0.10204 0.11208 0.12490 0.49628 0.12843 0.49961 0.16930 0.49968 0.16613 0.50484 0.19724 0.50486 0.19563 0.51316 0.23955 0.51308 0.23894 0.51361 0.24156 0.51351 0.24107 0.51414 0.24615 0.51405 0.24558 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br S S O O O O C C C C C C C C C C C C C H H H H H H H H H H H 0.189066 0.925724 0.939670 -0.536434 -0.513189 -0.532976 -0.505942 -0.710323 -0.052192 -0.077931 -0.219684 -0.221690 -0.257075 -0.266593 -0.215637 -0.214837 -0.206872 -0.204505 -0.210455 -0.211710 0.375293 0.331087 0.334185 0.297915 0.299510 0.247289 0.247976 0.244832 0.245422 0.239707 0.240368 0.00000 1.15625354e-01 8.07757498e-02 -3.67199469e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2939 0.2053 -0.0933 0.3705 -91.5294 -159.8424 -140.9819 10.8775 2.8962 1.3993 39.2552 -29.0578 -10.1974 10.8775 2.8962 1.3993 51.1113 -114.6212 186.0352 30.5958 -24.3684 58.8058 14.3149 -35.4238 91.1056 23.4425 -5668.9199 -1589.9168 -1614.7754 238.5077 -223.9048 204.6542 7.3650 -300.9964 8.6016 -1427.4213 -1449.0035 -539.0182 -9.3489 -92.6873 99.0778 0 -1610.8712183 3.127E-9 2.144E-5 29.1852668,-21.6037816,-7.5814852,8.0871522,2.1532226,1.0403454 C01 [X(C13H11Br1O4S2)] 0.1156254 0.0807757 -0.0367199 @ -0.000007203 -0.000015729 -0.000025441 -0.000007334 0.000015270 0.000000856 0.000077386 0.000013801 0.000009479 0.000049637 -0.000000839 0.000015879 -0.000020907 0.000019265 0.000010424 -0.000030963 -0.000010560 0.000031135 0.000004404 -0.000035950 -0.000004645 0.000028531 0.000050750 0.000030549 -0.000096846 -0.000025430 -0.000031267 0.000002658 -0.000039727 -0.000043328 0.000038899 0.000022300 0.000028606 -0.000033941 0.000003163 -0.000005704 0.000032286 0.000022493 -0.000010013 -0.000021053 -0.000002192 -0.000002500 -0.000019732 -0.000017599 -0.000003799 0.000011390 0.000005719 -0.000000573 -0.000007875 -0.000017402 0.000007390 0.000011881 0.000015543 -0.000004246 0.000012993 0.000012853 0.000015010 -0.000009955 -0.000010709 -0.000004086 -0.000009285 -0.000000441 -0.000017806 0.000002548 0.000003068 -0.000004625 -0.000007274 -0.000005324 0.000007100 -0.000003723 -0.000001064 0.000010090 -0.000001708 0.000002974 -0.000002708 -0.000000044 -0.000001949 0.000000220 0.000006051 -0.000000378 -0.000003087 -0.000001513 -0.000004009 0.000003887 0.000000042 0.000002561 -0.000004860 -0.000000130 -0.000000549 0.000002451 0.000000780 0.000000087 -0.000004387 364.17069999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,8,1,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17,18)(19,20)/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:31BrSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s1s2s3;s2;s3;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000279786 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11BrO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.17069999999984 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,8,1,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17,18)(19,20)/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:31BrSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s1s2s3;s2;s3;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5780.inp" -scrdir="/scratch/" chk=000279786-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 000279786 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 79 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000084 0.074017 0.030305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.768828e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.7896976078 239 543 239 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.17069999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,8,1,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17,18)(19,20)/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:31BrSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s1s2s3;s2;s3;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.294249 0.000000 3.293101 3.386884 0.000000 4.619847 1.630941 3.448292 0.000000 3.673177 1.634335 4.699220 2.827392 0.000000 4.170981 3.461132 1.628153 3.217869 5.047089 0.000000 3.311907 4.689812 1.630410 5.028417 5.810951 2.822591 0.000000 1.936007 2.013356 2.053343 2.909824 2.872625 2.999952 2.945121 0.000000 3.647833 1.893299 4.167128 2.912306 2.850282 3.677485 5.256556 3.169041 0.000000 4.703294 4.193796 1.900025 3.684081 5.295381 2.904626 2.847184 3.104460 5.479626 0.000000 4.338948 2.855312 4.093252 3.310207 4.141372 3.104179 5.158776 3.795469 1.404165 5.511260 0.000000 5.536520 4.116480 2.857152 3.111408 5.190745 3.303589 4.137064 3.691612 5.515946 1.404281 5.552365 0.000000 4.027949 2.806714 5.373835 4.046478 3.016231 5.027195 6.291538 4.055742 1.404924 6.711686 2.490088 6.778529 0.000000 5.292223 5.408733 2.818203 5.037829 6.345563 4.034853 3.020712 4.005333 6.714680 1.404911 6.772729 2.489395 7.883474 0.000000 5.238927 4.158191 5.309016 4.668152 5.241132 4.218396 6.169672 5.061202 2.400383 6.833072 1.414840 6.911759 2.846119 8.054995 0.000000 6.766090 5.338272 4.162907 4.229860 6.212237 4.657919 5.241027 4.942366 6.843015 2.401923 6.912797 1.415162 8.069217 2.846916 8.268280 0.000000 4.990866 4.127431 6.339199 5.210815 4.419305 5.767414 7.135045 5.259090 2.405224 7.823185 2.854569 7.919488 1.413706 8.999098 2.459477 9.245780 0.000000 6.571237 6.377573 4.138128 5.780741 7.195338 5.196831 4.425595 5.179623 7.830871 2.405644 7.915441 2.853441 9.007179 1.414215 9.234345 2.459307 10.175365 0.000000 5.518060 4.656373 6.307978 5.459692 5.351062 5.431407 7.078058 5.672077 2.764682 7.871503 2.456676 7.972949 2.451140 9.070607 1.415221 9.329391 1.415212 10.272522 0.000000 7.209287 6.344516 4.664633 5.445623 7.134062 5.446309 5.354918 5.564097 7.882521 2.766037 7.972038 2.456372 9.085307 2.452099 9.324322 1.415191 10.281483 1.415255 10.383862 0.000000 2.557416 2.495922 2.575519 3.153835 2.916440 3.764996 3.383598 1.105236 4.033507 2.937152 4.772023 3.461328 4.825600 3.658233 6.079885 4.503142 6.123257 4.656413 6.651913 5.007725 0.000000 4.530970 2.986905 3.447735 2.994680 4.512156 2.191370 4.620661 3.660967 2.183859 4.757149 1.094802 4.767388 3.473911 6.033850 2.199387 6.117960 3.948996 7.138023 3.459484 7.170128 4.599172 0.000000 5.458556 3.458037 2.980838 2.191402 4.634566 2.990396 4.501746 3.555429 4.758225 2.182129 4.767674 1.094935 6.036973 3.472296 6.120564 2.200811 7.142642 3.947988 7.174383 3.460078 3.514436 4.008651 0.000000 4.015407 2.887649 5.756133 4.272041 2.478192 5.671208 6.648256 4.121927 2.175420 6.945484 3.467636 7.000687 1.094864 8.054373 3.940339 8.215939 2.203363 9.120755 3.458399 9.188918 4.693358 4.356503 6.313605 0.000000 5.024122 5.793668 2.902566 5.683111 6.707101 4.262137 2.487899 4.114246 6.948253 2.176237 6.994398 3.467767 8.051746 1.094929 8.198332 3.941207 9.107865 2.203099 9.168938 3.458746 3.864231 6.311871 4.355557 8.230678 0.000000 6.005672 5.025324 5.679755 5.314100 6.235099 4.388796 6.465704 5.785715 3.397725 7.189419 2.171008 7.270149 3.940766 8.384438 1.094664 8.603153 3.450828 9.552451 2.182604 9.645460 6.824052 2.528280 6.498644 5.034989 8.513500 0.000000 7.546443 5.705048 5.028002 4.399449 6.502089 5.304586 6.233851 5.655368 7.201321 3.399165 7.273283 2.171662 8.403321 3.941589 8.607896 1.094685 9.570543 3.450828 9.657270 2.182739 5.220027 6.495964 2.530796 8.536122 5.035877 8.935693 0.000000 5.622662 4.979473 7.316479 6.140819 4.980626 6.831119 8.037093 6.091650 3.403433 8.797379 3.949288 8.905632 2.173358 9.941418 3.451332 10.213263 1.094731 11.117799 2.183340 11.236445 6.893391 5.043723 8.137428 2.540014 10.019508 4.355235 10.526116 0.000000 7.238093 7.358492 4.991324 6.846109 8.104788 6.125332 4.989512 6.022385 8.806367 3.403758 8.900846 3.948189 9.950932 2.173714 10.199296 3.451052 11.117422 1.094768 11.225212 2.183117 5.457184 8.131801 5.042753 10.035246 2.539153 10.503974 4.355124 12.042101 0.000000 6.439670 5.751549 7.272901 6.517896 6.402605 6.328311 7.951025 6.720593 3.860048 8.878681 3.445197 8.995400 3.440735 10.061154 2.176634 10.353072 2.176335 11.280647 1.095367 11.408014 7.717532 4.363633 8.192325 4.365718 10.122567 2.509650 10.671660 2.510286 12.223618 0.000000 8.248010 7.311387 5.759777 6.344210 8.010951 6.503322 6.407200 6.605596 8.892415 3.861372 8.995347 3.445207 10.080596 3.441504 10.349162 2.176821 11.294209 2.176269 11.410959 1.095335 5.985358 8.187243 4.364978 10.148844 4.365560 10.659685 2.510209 12.240673 2.509760 12.437214 0.000000 C13H11BrO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.17069999999984 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,9,10,8,1,4,5,6,7,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17,18)(19,20)/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:31BrSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s2;s3;s3;s1s2s3;s2;s3;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3929855 0.1565913 0.1408350 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= 11175 NPrTT= 55382 LenC2= 9626 LenP2D= 29577. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 1.07D-03 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 224 225 226 226 226 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1609.89282005108 -1607.65706169716 2.235758353924 -1609.65742454531 -2.000362848149 -1610.58376190549 -0.926337360187 -1610.66268998008 -0.078928074582 -1610.78972590635 -0.127035926273 -1610.85561961789 -0.065893711545 -1610.86868524960 -0.013065631707 -1610.87108593621 -0.002400686606 -1610.87119147702 -0.000105540815 -1610.87124081411 -0.000049337084 -1610.87125626631 -0.000015452203 -1610.87125710792 -0.000000841609 -1610.87125736507 -0.000000257149 -1610.87125739403 -0.000000028959 -1610.87125739939 -0.000000005366 -1610.87125739998 -0.000000000589 -1610.87125740000 -0.000000000017 -1610.87125740001 -0.000000000013 -1610.87125740 19 1.596034939897e+03 -7.372429348383e+03 2.372733453478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 193231 IEndB= 193231 NGot= 402653184 MDV= 402533954 LenX= 402533954 LenY= 402476392 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652631 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.33D-14 1.04D-09 XBig12= 6.38D+02 9.76D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.33D-14 1.04D-09 XBig12= 4.32D+02 3.80D+00. 93 vectors produced by pass 2 Test12= 1.33D-14 1.04D-09 XBig12= 1.75D+00 1.93D-01. 93 vectors produced by pass 3 Test12= 1.33D-14 1.04D-09 XBig12= 1.44D-03 3.45D-03. 85 vectors produced by pass 4 Test12= 1.33D-14 1.04D-09 XBig12= 3.61D-07 4.31D-05. 19 vectors produced by pass 5 Test12= 1.33D-14 1.04D-09 XBig12= 3.46D-11 3.98D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.04D-09 XBig12= 5.29D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.594 9.416 191.302 8.616 3.270 169.276 548.067 27.169 501.976 -17.721 1.231 432.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3411.400S 2018-03-22T08:28:24.000+01:00 -88.30691 -88.30412 -18.78036 -18.78036 -18.77931 -18.77885 -10.02511 -9.97437 -9.97348 -9.94601 -9.94423 -9.94138 -9.94038 -9.93968 -9.93951 -9.93841 -9.93832 -9.93788 -9.93635 -7.89892 -7.89608 -5.91881 -5.91674 -5.91615 -5.91610 -5.91405 -5.91304 -0.98521 -0.97994 -0.89338 -0.89113 -0.81621 -0.81488 -0.80578 -0.73050 -0.72789 -0.71101 -0.70925 -0.68745 -0.65192 -0.61320 -0.58156 -0.57962 -0.56273 -0.54986 -0.50749 -0.49995 -0.46366 -0.46128 -0.44984 -0.44157 -0.44000 -0.43555 -0.42586 -0.41994 -0.41153 -0.41026 -0.40811 -0.40330 -0.39724 -0.36127 -0.35895 -0.34964 -0.34737 -0.33712 -0.33513 -0.30214 -0.29948 -0.27275 -0.26801 -0.26549 -0.26384 -0.26288 -0.25890 -0.25736 -0.25459 -0.25328 -0.24654 -0.24379 -0.24244 -0.12794 -0.10056 -0.09285 -0.09130 -0.07931 -0.06902 -0.06730 -0.04031 -0.03751 -0.02033 -0.01584 0.00694 0.01763 0.03684 0.05672 0.06080 0.07040 0.07310 0.09932 0.10430 0.11090 0.11322 0.12081 0.12280 0.12480 0.14175 0.14964 0.16299 0.16556 0.19271 0.19439 0.19730 0.20285 0.23638 0.24030 0.24297 0.24970 0.25503 0.25847 0.26601 0.27250 0.28807 0.30283 0.30348 0.31290 0.31912 0.32114 0.32819 0.32984 0.33464 0.34147 0.34624 0.34924 0.35915 0.37017 0.37573 0.37925 0.38389 0.38424 0.38838 0.39419 0.39686 0.40740 0.41140 0.42053 0.42966 0.43394 0.44280 0.44846 0.45198 0.45933 0.47662 0.48084 0.49375 0.53032 0.54802 0.56350 0.56903 0.57153 0.57732 0.58465 0.59026 0.59329 0.60796 0.62841 0.63467 0.65570 0.66199 0.66925 0.68259 0.69013 0.69945 0.70149 0.74346 0.74846 0.77233 0.78801 0.79675 0.80248 0.82235 0.83645 0.87529 0.87833 0.88553 0.89505 0.89918 0.91985 0.93431 0.93557 0.95772 0.98785 0.99661 0.99956 1.01858 1.03918 1.04675 1.07417 1.09934 1.11118 1.16696 1.16892 1.23490 1.25128 1.30801 1.31076 1.40752 1.42600 1.44675 1.45919 1.51519 1.54668 5.03621 5.05337 5.07605 5.08821 5.13820 5.20463 6.55212 7.31852 7.41593 22.25193 22.25737 22.45840 22.50083 22.50624 22.52373 22.52656 22.60320 22.60476 22.64226 22.64692 22.74363 22.74625 41.39596 41.40655 41.43031 41.43681 191.53401 191.65519 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br S S O O O O C C C C C C C C C C C C C H H H H H H H H H H H 0.189101 0.925667 0.939439 -0.536465 -0.513135 -0.532878 -0.505926 -0.710491 -0.052063 -0.077733 -0.219515 -0.221881 -0.257108 -0.266607 -0.215719 -0.214862 -0.206812 -0.204516 -0.210446 -0.211681 0.375351 0.330905 0.334295 0.297947 0.299479 0.247325 0.247988 0.244816 0.245425 0.239714 0.240384 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 Br S S O O O O C C C C C C C C C C C C C 0.189101 0.925667 0.939439 -0.536465 -0.513135 -0.532878 -0.505926 -0.335140 -0.052063 -0.077733 0.111390 0.112415 0.040839 0.032872 0.031606 0.033126 0.038004 0.040909 0.029268 0.028702 0.00000 -1.07519859e-01 6.68153775e-03 -9.84435070e-02 3.17593662e+02 9.41569395e+00 1.91301823e+02 8.61557634e+00 3.27031505e+00 1.69275937e+02 -6.9422 -5.4854 0.0015 0.0020 0.0023 5.0339 20.3417 25.5618 35.5402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1980 25.5106 35.5219 40.1384 52.8859 75.5627 111.6669 115.0437 128.3838 138.9059 152.9049 167.5751 174.1530 193.6489 213.3143 246.2467 248.6879 323.3038 325.4272 344.3981 380.9703 387.3787 403.6362 404.4964 429.5052 460.1285 489.7203 515.6288 545.8090 600.7414 600.8105 648.8778 652.7724 670.3790 684.1136 686.5463 762.6141 763.0444 796.6247 806.4951 848.8699 850.5182 921.2689 935.7171 939.3208 944.7333 971.0564 971.7035 987.1076 987.5032 1005.1693 1005.5051 1007.4324 1007.7577 1040.4903 1041.8224 1047.5431 1080.1609 1082.7097 1109.5306 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