Gaussian 09 GINC-KIMIK2152 CBGUSER 000151098 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.09159999999986 0 1 AuxInfo=1/0/N:14,15,16,12,13,8,11,17,10,7,9,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1/rA:29BrSOO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s2;s5s6;s10;s10;s11;s12;s13;s1s15s16;s7;s8;s8;s6;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31299.inp" -scrdir="/scratch/" chk=000151098.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151098 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 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 8 10 9 29 9 11 7 11 21 8 9 18 19 20 12 13 14 15 22 16 23 24 25 26 17 27 17 28 1.8898 1.8235 1.7879 1.3545 0.9809 1.225 1.2282 1.4416 1.3863 1.0161 1.5308 1.5198 1.0974 1.0959 1.0959 1.3918 1.3919 1.5052 1.3948 1.0871 1.3949 1.0871 1.0935 1.0934 1.0938 1.3949 1.0869 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 7 11 6 6 6 8 8 9 2 2 2 7 7 19 3 3 4 2 2 12 5 5 6 10 10 15 10 10 16 11 11 11 24 24 25 12 12 17 13 13 17 1 1 15 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 10 29 11 21 21 8 9 18 9 18 18 7 19 20 19 20 20 4 7 7 12 13 13 6 14 14 15 22 22 16 23 23 24 25 26 25 26 26 17 27 27 17 28 28 15 16 16 101.1831 111.9543 123.2811 117.6566 119.0109 111.9687 111.9223 107.394 112.3637 107.6893 105.0403 113.7621 108.3873 107.6195 109.7576 109.4416 107.68 122.9531 113.2849 123.758 119.7704 119.8068 120.4228 125.779 121.8468 112.3656 119.7892 121.1896 119.0212 119.7952 121.1842 119.0205 109.6658 109.4144 110.3784 109.2829 108.6132 109.4662 120.0029 119.0829 120.9142 119.989 119.0891 120.9219 120.0119 119.9872 120.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 29 29 11 11 11 21 21 21 7 7 21 21 6 6 6 9 9 9 18 18 18 6 6 8 8 18 18 2 2 13 13 2 2 12 12 5 5 5 6 6 6 10 10 22 22 10 10 23 23 12 12 27 27 13 13 28 28 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 10 10 9 9 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 19 20 12 13 4 7 8 9 18 8 9 18 5 14 5 14 2 19 20 2 19 20 2 19 20 3 4 3 4 3 4 15 22 15 22 16 23 16 23 24 25 26 24 25 26 17 27 17 27 17 28 17 28 1 16 1 16 1 15 1 15 -179.9989 -57.6162 58.5747 90.003 -89.9349 0.2807 179.575 118.0432 -114.7569 0.0274 -64.5955 62.6045 177.3887 -0.0046 178.9374 -177.3321 1.61 67.2446 -54.38 -172.3489 -59.7177 178.6578 60.6888 -174.9157 63.4597 -54.5092 -5.0518 174.236 121.9353 -58.7769 -121.2713 58.0165 -179.9299 0.0169 0.0076 179.9544 179.9431 -0.0199 0.0056 -179.9574 -14.7591 105.0943 -134.3848 166.2512 -73.8953 46.6255 -0.0207 -179.9934 -179.9687 0.0586 -0.0057 179.975 179.9581 -0.0612 -179.863 0.0206 0.1092 179.9928 179.8763 -0.0074 -0.1041 -179.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 174 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= 8385 NPrTT= 41705 LenC2= 7377 LenP2D= 23448. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 8.37D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00298 0.00429 0.00661 0.00741 0.00896 0.01803 0.01937 0.01977 0.02152 0.02155 0.02157 0.02160 0.02174 0.02199 0.02221 0.02248 0.03246 0.03645 0.03862 0.04423 0.04853 0.05288 0.06428 0.06806 0.07331 0.07440 0.10992 0.14303 0.14952 0.15483 0.15683 0.15981 0.15988 0.16007 0.16062 0.16354 0.16422 0.17241 0.18085 0.19434 0.21114 0.21628 0.22132 0.22796 0.23160 0.23626 0.24202 0.24875 0.24996 0.25487 0.26028 0.26492 0.26924 0.30310 0.32285 0.32963 0.33915 0.34169 0.34242 0.34376 0.34504 0.34707 0.35141 0.35173 0.35251 0.35407 0.39507 0.41852 0.42417 0.44628 0.45021 0.45847 0.46763 0.47706 0.48795 0.50312 0.51558 0.59782 0.88652 0.92686 RFO step: Lambda=-9.25006584D-09. 1 2 0.00087190 0.00000076 0.00000069 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 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 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 3.71395 3.59653 3.48719 2.63929 1.88066 2.36055 2.40142 2.76987 2.62077 1.92913 2.92607 2.88336 2.10122 2.07887 2.07952 2.67503 2.67524 2.87707 2.67139 2.06864 2.67137 2.07020 2.08611 2.08469 2.08496 2.66394 2.06659 2.66522 2.06685 1.78522 1.91522 2.09442 2.06365 2.12159 1.96984 1.96071 1.87475 1.92539 1.84613 1.88040 1.93717 1.88501 1.88796 1.89911 1.93399 1.92003 2.13709 1.97132 2.17476 2.04317 2.14446 2.09421 2.11340 2.14541 2.02436 2.10051 2.09437 2.08824 2.09371 2.11054 2.07882 1.90474 1.90249 1.98012 1.87069 1.89862 1.90408 2.07616 2.09852 2.10841 2.08259 2.09388 2.10659 2.08169 2.08253 2.11896 2.23425 -1.96853 0.10905 2.38554 -0.81197 0.01666 -3.12978 1.37668 -2.71614 -0.65137 -1.85367 0.33668 2.40146 -0.02352 3.12417 -3.07333 0.07436 1.07678 -0.99516 -3.10834 -1.13253 3.07872 0.96554 3.12180 1.04986 -1.06332 0.09447 -3.05209 2.30887 -0.83769 -1.96696 1.16966 3.08364 -0.06996 -0.00373 3.12586 -3.09926 0.02581 -0.01516 3.10991 -1.09529 0.94252 3.06789 2.04008 -2.20530 -0.07993 0.01622 -3.14102 -3.11341 0.01253 0.02117 -3.13737 -3.10420 0.02044 3.12976 -0.01011 0.00390 -3.13597 3.13476 -0.00855 0.01024 -3.13307 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 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 -0.00001 0.00001 0.00002 -0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00008 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00003 -0.00011 0.00002 0.00006 0.00002 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00016 -0.00014 -0.00019 0.00035 0.00037 -0.00005 -0.00010 0.00106 0.00110 0.00107 0.00088 0.00092 0.00089 -0.00003 -0.00012 0.00015 0.00006 -0.00034 -0.00033 -0.00030 -0.00038 -0.00037 -0.00035 -0.00045 -0.00044 -0.00041 0.00044 0.00039 0.00045 0.00040 0.00055 0.00050 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00005 0.00000 -0.00003 0.00109 0.00106 0.00106 0.00118 0.00115 0.00116 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00004 -0.00005 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00004 -0.00008 0.00004 0.00001 0.00000 -0.00005 0.00008 0.00003 -0.00006 0.00003 0.00008 -0.00010 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00030 0.00028 0.00040 -0.00024 -0.00044 -0.00005 -0.00009 0.00013 0.00010 0.00012 -0.00011 -0.00014 -0.00012 -0.00015 -0.00011 0.00009 0.00014 -0.00001 -0.00001 -0.00009 0.00003 0.00002 -0.00005 -0.00002 -0.00002 -0.00009 0.00035 0.00031 0.00035 0.00031 0.00037 0.00033 -0.00013 -0.00010 0.00007 0.00010 0.00010 0.00021 -0.00010 0.00000 0.00010 0.00006 0.00004 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00006 0.00004 -0.00004 -0.00006 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00012 -0.00004 0.00001 0.00003 -0.00008 0.00000 0.00000 -0.00013 0.00000 0.00007 0.00006 -0.00006 0.00001 0.00001 0.00003 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00006 -0.00007 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00004 -0.00001 0.00014 0.00014 0.00021 0.00011 -0.00007 -0.00010 -0.00018 0.00119 0.00120 0.00119 0.00077 0.00078 0.00077 -0.00018 -0.00023 0.00024 0.00019 -0.00034 -0.00034 -0.00039 -0.00035 -0.00035 -0.00040 -0.00046 -0.00046 -0.00051 0.00079 0.00070 0.00080 0.00071 0.00092 0.00083 -0.00010 -0.00007 0.00007 0.00011 0.00008 0.00016 -0.00011 -0.00003 0.00119 0.00112 0.00110 0.00124 0.00117 0.00115 0.00000 -0.00001 -0.00003 -0.00005 0.00006 0.00003 -0.00002 -0.00004 -0.00001 -0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00004 3.71393 3.59652 3.48720 2.63927 1.88066 2.36055 2.40142 2.76983 2.62077 1.92913 2.92608 2.88337 2.10122 2.07886 2.07951 2.67502 2.67524 2.87706 2.67138 2.06863 2.67137 2.07020 2.08610 2.08471 2.08495 2.66394 2.06659 2.66521 2.06685 1.78534 1.91519 2.09443 2.06368 2.12151 1.96984 1.96071 1.87461 1.92540 1.84620 1.88046 1.93711 1.88502 1.88798 1.89914 1.93395 1.92008 2.13709 1.97128 2.17480 2.04323 2.14439 2.09421 2.11341 2.14538 2.02438 2.10051 2.09436 2.08825 2.09370 2.11053 2.07884 1.90474 1.90249 1.98016 1.87064 1.89867 1.90404 2.07616 2.09854 2.10838 2.08260 2.09385 2.10661 2.08166 2.08257 2.11895 2.23438 -1.96838 0.10925 2.38565 -0.81204 0.01657 -3.12996 1.37787 -2.71495 -0.65018 -1.85290 0.33747 2.40223 -0.02370 3.12394 -3.07309 0.07455 1.07643 -0.99550 -3.10873 -1.13289 3.07837 0.96514 3.12133 1.04940 -1.06382 0.09526 -3.05139 2.30968 -0.83698 -1.96605 1.17048 3.08353 -0.07003 -0.00366 3.12597 -3.09918 0.02597 -0.01527 3.10988 -1.09410 0.94364 3.06899 2.04132 -2.20413 -0.07878 0.01622 -3.14103 -3.11345 0.01249 0.02123 -3.13734 -3.10422 0.02040 3.12975 -0.01016 0.00391 -3.13600 3.13474 -0.00854 0.01025 -3.13303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.003719 0.000872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.809489e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 8 10 9 29 9 11 7 11 21 8 9 18 19 20 12 13 14 15 22 16 23 24 25 26 17 27 17 28 1.9653 1.9032 1.8453 1.3966 0.9952 1.2491 1.2708 1.4658 1.3869 1.0209 1.5484 1.5258 1.1119 1.1001 1.1004 1.4156 1.4157 1.5225 1.4136 1.0947 1.4136 1.0955 1.1039 1.1032 1.1033 1.4097 1.0936 1.4104 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 7 7 11 6 6 6 8 8 9 2 2 2 7 7 19 3 3 4 2 2 12 5 5 6 10 10 15 10 10 16 11 11 11 24 24 25 12 12 17 13 13 17 1 1 15 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 10 29 11 21 21 8 9 18 9 18 18 7 19 20 19 20 20 4 7 7 12 13 13 6 14 14 15 22 22 16 23 23 24 25 26 25 26 26 17 27 27 17 28 28 15 16 16 102.2857 109.7342 120.0015 118.2382 121.5581 112.8634 112.3403 107.415 110.3168 105.7756 107.739 110.9917 108.0032 108.1723 108.8108 110.8094 110.0099 122.4464 112.9482 124.6048 117.0648 122.8683 119.9895 121.0889 122.9227 115.9874 120.3502 119.9988 119.6475 119.9605 120.9252 119.1077 109.1337 109.0047 113.4527 107.1828 108.783 109.0955 118.9549 120.2361 120.8028 119.3237 119.9705 120.6986 119.2723 119.3203 121.4073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 29 29 11 11 11 21 21 21 7 7 21 21 6 6 6 9 9 9 18 18 18 6 6 8 8 18 18 2 2 13 13 2 2 12 12 5 5 5 6 6 6 10 10 22 22 10 10 23 23 12 12 27 27 13 13 28 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 8 8 8 10 10 9 9 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 19 20 12 13 4 7 8 9 18 8 9 18 5 14 5 14 2 19 20 2 19 20 2 19 20 3 4 3 4 3 4 15 22 15 22 16 23 16 23 24 25 26 24 25 26 17 27 17 27 17 28 17 28 1 16 1 16 1 15 1 128.013 -112.7882 6.2479 136.6815 -46.5224 0.9547 -179.3231 78.8782 -155.6236 -37.3207 -106.2076 19.2906 137.5935 -1.3477 179.0019 -176.089 4.2606 61.6947 -57.0183 -178.0945 -64.8894 176.3976 55.3214 178.8657 60.1527 -60.9235 5.4128 -174.872 132.2888 -47.9961 -112.6987 67.0164 176.6793 -4.0085 -0.2138 179.0984 -177.5745 1.4788 -0.8687 178.1846 -62.7553 54.0022 175.777 116.888 -126.3544 -4.5796 0.9292 -179.9672 -178.3855 0.7182 1.2127 -179.7582 -177.8578 1.1713 179.3221 -0.5795 0.2237 -179.6778 179.6085 -0.49 0.5866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.09159999999986 AuxInfo=1/0/N:14,15,16,12,13,8,11,17,10,7,9,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1/rA:29BrSOO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s2;s5s6;s10;s10;s11;s12;s13;s1s15s16;s7;s8;s8;s6;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.461512 0.000000 10.111778 3.764306 0.000000 9.231358 3.758489 2.267197 0.000000 10.547290 5.344889 4.229152 4.827351 0.000000 9.197609 3.273244 2.597561 3.610589 2.328408 0.000000 8.575859 2.813961 2.402428 2.424724 2.903012 1.441586 0.000000 7.045900 1.823546 3.517458 3.048161 3.983556 2.464290 1.530823 0.000000 9.241278 3.237680 1.354458 1.224984 3.932112 2.454335 1.519762 2.534459 0.000000 4.673569 1.787943 5.494124 5.043896 6.564423 4.775249 4.209803 2.790472 4.780874 0.000000 10.131265 4.572701 3.579282 4.607702 1.228207 1.386348 2.488678 3.550562 3.517236 5.930577 0.000000 4.161395 2.757717 6.457937 6.221997 6.872842 5.260177 4.968372 3.561465 5.809031 1.391798 6.229325 0.000000 4.161143 2.758340 6.115526 5.221525 7.517811 5.799071 4.968431 3.561310 5.280534 1.391948 6.993555 2.415914 0.000000 10.865187 5.331746 4.366326 5.841894 2.392721 2.403273 3.782589 4.700843 4.664750 6.698798 1.505216 6.815483 7.896728 0.000000 2.855536 4.057976 7.782414 7.342013 8.057387 6.592597 6.220542 4.746315 7.054295 2.410716 7.502621 1.394821 2.789629 8.101883 0.000000 2.855172 4.058568 7.500858 6.516000 8.614399 7.030320 6.220825 4.746456 6.626056 2.411009 8.148550 2.789882 1.394925 9.030637 2.416090 0.000000 1.889760 4.571753 8.236861 7.468538 8.854917 7.371667 6.760434 5.239369 7.405688 2.783811 8.371863 2.416036 2.415936 9.120995 1.394937 1.394912 0.000000 9.000571 3.756280 3.084691 2.682053 2.441079 2.056278 1.097392 2.137425 2.092729 4.926098 2.532863 5.620416 5.580234 4.012002 6.772853 6.739807 7.265765 0.000000 6.775622 2.405660 4.380911 4.056359 3.814084 2.683554 2.163042 1.095937 3.476449 2.921371 3.464463 3.262998 3.858432 4.535715 4.376208 4.836780 5.052328 2.487430 0.000000 6.781176 2.395036 3.992237 2.834047 4.621728 3.394496 2.158994 1.095917 2.782280 2.918434 4.402139 3.862474 3.257142 5.671284 4.842606 4.375314 5.056130 2.423865 1.769643 0.000000 9.130436 3.004960 2.577108 3.984508 3.208868 1.016084 2.114334 2.812273 2.789896 4.609107 2.078631 5.061814 5.714696 2.503219 6.443232 6.968060 7.278868 2.968664 3.093100 3.826464 0.000000 4.999640 2.909788 6.362435 6.456405 6.411317 4.854327 4.857758 3.629573 5.848591 2.164705 5.694488 1.087089 3.407574 6.094834 2.144411 3.876856 3.394495 5.529457 3.158123 4.195106 4.588814 0.000000 4.999355 2.910681 5.725862 4.607114 7.595315 5.849154 4.857736 3.629182 4.871521 2.164779 7.105138 3.407508 1.087080 8.097565 3.876597 2.144489 3.394421 5.456141 4.189294 3.145965 5.798966 4.317034 0.000000 11.496730 6.275028 5.340103 6.693126 2.535347 3.321515 4.600393 5.494394 5.563078 7.530030 2.137611 7.535898 8.737949 1.093540 8.755699 9.809658 9.817517 4.627045 5.186401 6.417713 3.557566 6.766731 8.985681 0.000000 11.565925 5.687928 4.082308 5.864750 3.007653 2.777625 4.132274 5.219612 4.679223 7.215389 2.134284 7.458343 8.371591 1.093352 8.795675 9.582523 9.770566 4.445733 5.252538 6.170972 2.690964 6.777292 8.471267 1.783512 0.000000 10.246501 4.945092 4.684468 6.166851 3.171462 2.591322 3.996758 4.602716 4.967915 6.195616 2.146762 6.159656 7.479826 1.093768 7.427720 8.554617 8.531819 4.420616 4.343221 5.655199 2.375270 5.343585 7.792830 1.776424 1.785720 0.000000 2.982801 4.902624 8.579991 8.268898 8.496214 7.163441 6.943747 5.519978 7.896103 3.389988 7.946896 2.144927 3.876437 8.418350 1.086908 3.407144 2.164507 7.461410 4.991898 5.708848 6.998743 2.450522 4.963451 8.984011 9.172086 7.670153 0.000000 2.982331 4.903419 8.119610 6.922867 9.421935 7.871816 6.944135 5.520142 7.202937 3.390314 9.011693 3.876700 2.145096 9.964462 3.407208 1.086918 2.164574 7.407714 5.700730 4.989607 7.845643 4.963721 2.450719 10.754705 10.486024 9.539485 4.315844 0.000000 10.642048 4.393833 0.980882 2.390436 5.088209 3.577431 3.272268 4.293368 1.946817 6.078211 4.506306 7.142597 6.547029 5.239265 8.434808 7.936921 8.782704 3.869446 5.234406 4.615748 3.510581 7.129331 6.021329 6.197323 4.835177 5.582189 9.283825 8.463276 0.000000 0.7710791 0.1007382 0.0939881 -10.04990 -10.00425 -9.97486 -9.97300 -9.95045 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0.45428 0.48322 0.48816 0.50458 0.51859 0.53630 0.54162 0.55564 0.57456 0.59754 0.60467 0.61331 0.61815 0.61947 0.63816 0.64746 0.66823 0.68964 0.70239 0.71056 0.74413 0.75589 0.76700 0.78373 0.80318 0.82064 0.83751 0.84452 0.84850 0.85618 0.89121 0.91641 0.93076 0.93746 0.95876 0.97010 0.97714 1.02297 1.02870 1.03290 1.06965 1.09981 1.10580 1.12567 1.16417 1.17178 1.18355 1.24272 1.30011 1.32200 1.43616 1.44486 1.60575 1.63897 1.69013 5.14511 5.18582 5.28371 7.39329 7.81096 22.26862 22.37932 22.41310 22.49548 22.54613 22.54908 22.61906 22.61994 22.63454 22.66774 22.77448 31.47711 41.44060 41.52302 41.54399 191.71844 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 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21282 0.79288 0.97731 1.36745 1.33005 0.18916 0.51753 0.51627 0.00890 0.02577 0.01792 0.74099 1.22744 0.97671 1.00868 1.06285 0.87506 1.78991 1.81231 1.79573 0.21192 0.20857 0.21159 0.59607 0.88010 0.66343 0.29503 0.91583 0.51500 1.13228 0.85945 0.95279 0.85871 1.19553 1.15358 1.13026 0.42039 0.35152 0.33952 1.13249 0.85919 0.97576 0.83956 1.09191 1.14046 1.16338 0.37724 0.25432 0.37665 1.13246 0.85926 0.97188 0.83785 1.12826 1.20021 1.07741 0.38730 0.41950 0.22721 1.15911 0.83120 0.82292 0.68684 1.09225 1.05062 0.99220 0.29848 0.25059 0.15700 1.17424 0.81408 0.73228 0.57626 0.88086 0.82119 0.94338 0.03064 0.00108 0.20008 1.17427 0.81411 0.71863 0.78113 0.85550 0.97125 0.85165 0.09563 0.32507 0.11300 1.17458 0.81392 0.81068 0.20462 0.75321 0.93233 0.77751 0.14421 0.11699 0.10190 1.17434 0.81400 0.74301 0.58955 0.85843 0.93742 0.82164 0.00485 0.04582 0.21107 1.17452 0.81421 0.79705 0.19471 0.79052 0.82694 0.88459 0.12513 0.10903 0.05727 1.17439 0.81401 0.75887 0.50184 0.91434 0.93228 0.77738 0.03148 0.10380 0.21960 1.17439 0.81401 0.75918 0.50595 0.90579 0.94787 0.77007 -0.03822 0.19516 0.19016 1.17415 0.81428 0.72770 0.70561 0.93135 0.91526 0.91517 0.20382 0.20412 0.20644 1.17436 0.81406 0.75712 0.49540 0.90670 0.94034 0.78522 -0.03546 0.13890 0.18099 1.17436 0.81406 0.75726 0.49635 0.91867 0.92312 0.79013 0.02665 0.04692 0.20951 1.17445 0.81401 0.74888 0.65707 0.79716 0.95034 0.82262 -0.04077 0.07248 0.24296 0.50388 0.18188 0.51124 0.19380 0.51041 0.19026 0.49395 0.17630 0.51601 0.21857 0.51511 0.21306 0.50796 0.23038 0.50886 0.24330 0.51191 0.26398 0.51564 0.22785 0.51544 0.22696 0.47516 0.13482 0.6120 0.4483 3.1726 3.2620 -124.1590 -111.3405 -120.4875 3.2943 -16.6117 1.9061 -5.4967 7.3218 -1.8252 3.2943 -16.6117 1.9061 -179.9481 -2.2025 0.7401 -47.7003 -47.9170 64.2086 -55.8036 -16.1489 30.0371 2.1093 -9400.9067 -1351.9279 -495.1240 46.4446 -184.4280 -65.7492 -46.4577 109.6602 8.5459 -1592.2407 -1689.1232 -312.5253 56.4163 -53.3464 19.9373 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 0 306.09159999999986 AuxInfo=1/0/N:14,15,16,12,13,8,11,17,10,7,9,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1/rA:29BrSOO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s2;s5s6;s10;s10;s11;s12;s13;s1s15s16;s7;s8;s8;s6;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.619097 0.000000 8.990636 3.919348 0.000000 7.346122 3.702057 2.320133 0.000000 10.563024 4.581494 4.732630 5.159873 0.000000 9.532321 3.247133 2.631382 3.670024 2.314805 0.000000 8.476300 2.851513 2.437312 2.460346 2.781993 1.465754 0.000000 7.347325 1.903201 3.616274 2.975930 3.263624 2.511900 1.548410 0.000000 8.106756 3.265626 1.396650 1.249148 4.223394 2.485300 1.525809 2.523152 0.000000 4.776789 1.845343 4.953120 3.955959 6.076280 4.883584 4.083771 2.919264 4.100555 0.000000 10.503409 4.148326 3.932393 4.866234 1.270779 1.386854 2.470765 3.230973 3.745013 5.832149 0.000000 4.247730 2.790377 6.248680 5.360647 7.080419 6.019088 5.374010 4.103126 5.484797 1.415564 6.851394 0.000000 4.251351 2.871409 4.890342 3.338287 6.565956 5.345448 4.251113 3.307746 3.907291 1.415677 6.399997 2.451796 0.000000 11.662261 5.098947 4.729620 6.115124 2.456809 2.468133 3.837276 4.583855 4.909691 6.903521 1.522481 7.797149 7.613063 0.000000 2.925600 4.124175 7.278430 6.114041 8.340749 7.304383 6.520613 5.253754 6.469284 2.454474 8.175178 1.413641 2.837477 9.177639 0.000000 2.926843 4.177236 6.152423 4.441919 7.899046 6.756041 5.623694 4.648669 5.195203 2.449760 7.794860 2.829263 1.413626 9.018637 2.459384 0.000000 1.965335 4.654169 7.220751 5.716882 8.680885 7.600846 6.605613 5.455838 6.330694 2.811461 8.568105 2.432105 2.437280 9.702501 1.409695 1.410375 0.000000 9.025322 3.810221 3.103361 2.820252 2.476611 2.088149 1.111919 2.137778 2.144362 4.875361 2.598360 6.169268 4.881748 4.065858 7.243761 6.173383 7.226040 0.000000 7.923474 2.475191 4.472967 4.001404 2.701677 2.736993 2.169394 1.100090 3.467708 3.571393 2.962273 4.522668 4.141922 4.289794 5.708314 5.399788 6.057301 2.446250 0.000000 6.663489 2.477796 4.047757 2.711870 4.043730 3.457395 2.195267 1.100432 2.743580 2.749711 4.188698 3.984709 2.724845 5.608880 4.910059 3.941337 4.871934 2.481584 1.802671 0.000000 9.702126 3.403375 2.234540 3.841761 3.236115 1.020852 2.146276 3.172567 2.607500 5.063458 2.108893 6.160724 5.554318 2.637089 7.449206 6.955598 7.773247 2.923866 3.557902 4.100042 0.000000 5.099574 2.888777 6.623704 6.044106 7.041098 6.072234 5.664209 4.384992 5.966085 2.179830 6.770475 1.094675 3.443584 7.557595 2.174316 3.923777 3.424846 6.501467 4.614117 4.498354 6.184677 0.000000 5.095381 3.042145 4.121610 2.307970 6.125274 4.844300 3.616445 2.996477 3.057441 2.190506 5.960000 3.450423 1.095504 7.237110 3.932571 2.169133 3.425728 4.155471 3.967681 2.333078 5.073504 4.357316 0.000000 11.772378 5.219829 5.575894 6.818551 2.799567 3.166679 4.456104 4.878108 5.649360 7.026619 2.153688 7.754235 7.894442 1.103922 9.154985 9.270833 9.816465 4.731931 4.398599 5.933094 3.380439 7.374952 7.656828 0.000000 12.598002 6.101264 5.310112 6.713744 2.745021 3.221912 4.489318 5.378991 5.526834 7.871375 2.151468 8.816450 8.492204 1.103170 10.181622 9.898079 10.648358 4.486316 5.048887 6.334785 3.436067 8.611081 8.033370 1.776278 0.000000 11.679230 5.097552 4.368434 6.082154 3.369026 2.581510 4.046029 4.892382 4.837317 6.920320 2.207333 7.806349 7.636231 1.103313 9.186628 9.042248 9.718985 4.477359 4.807305 5.935763 2.302391 7.563073 7.261759 1.794514 1.797399 0.000000 3.031437 4.968602 8.275261 7.196806 9.168445 8.197879 7.499284 6.190350 7.509917 3.445787 9.005796 2.179746 3.931069 9.932513 1.093593 3.450791 2.182219 8.234522 6.544236 5.902099 8.324090 2.505866 5.026137 9.818198 10.960137 9.937308 0.000000 3.031425 5.047655 6.455920 4.532473 8.452810 7.320080 6.081876 5.268731 5.485341 3.440788 8.390975 3.922988 2.176999 9.673703 3.450098 1.093729 2.181841 6.514451 6.068888 4.439194 7.530236 5.017503 2.493008 10.011798 10.493100 9.700996 4.354554 0.000000 8.918001 4.511052 0.995201 2.405790 5.702327 3.624928 3.301754 4.355929 1.969697 5.270442 4.924922 6.551121 5.017278 5.680481 7.449315 6.146506 7.259796 3.903996 5.299408 4.620690 3.176141 7.021473 4.206482 6.536065 6.230449 5.245694 8.454782 6.330629 0.000000 0.8983695 0.1037797 0.0979851 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= 199 199 199 199 199 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 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= 8385 NPrTT= 41705 LenC2= 7412 LenP2D= 23565. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 9.35D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 196 196 196 196 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1116.88496870681 -1116.75602317034 0.128945536472 -1117.11191425052 -0.355891080182 -1117.02815634708 0.083757903442 -1117.22602108756 -0.197864740484 -1117.26364991651 -0.037628828948 -1117.26465761744 -0.001007700932 -1117.26507441693 -0.000416799486 -1117.26509012024 -0.000015703316 -1117.26509103333 -0.000000913092 -1117.26509132597 -0.000000292639 -1117.26509135890 -0.000000032923 -1117.26509136120 -0.000000002305 -1117.26509136141 -0.000000000211 -1117.26509136144 -0.000000000031 -1117.26509136147 -0.000000000025 -1117.26509136 16 1.105057155654e+03 -5.090921638089e+03 1.633480118738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218770190. IVT= 145889 IEndB= 145889 NGot= 2818572288 MDV= 2604046829 LenX= 2604046829 LenY= 2604005179 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.40775697e-01 1.76367951e-01 1.24819187e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.024562538 0.004462876 -0.006725491 -0.015537315 -0.009128370 0.038434149 -0.014592824 0.013307033 0.023675474 0.012026048 -0.032797779 -0.019401015 -0.009409823 -0.008018644 -0.053307231 0.000335951 0.006731349 -0.002542885 -0.001862176 0.003895317 0.005797918 0.002246157 -0.001063512 -0.029082762 0.006291524 0.014023146 -0.004935957 -0.006539447 0.000178996 -0.002926737 0.008913644 0.004071516 0.043302111 -0.000483072 0.010670126 0.002055853 0.001627620 -0.010766419 -0.002322622 -0.000641767 0.006965002 0.003384579 0.005243728 0.014513287 0.001318158 0.008255271 -0.012006447 -0.004230893 -0.009786737 -0.001769965 0.002653782 -0.001846498 0.003547484 -0.006773785 -0.002714926 0.004763453 -0.002184206 0.000478105 -0.004268473 -0.003983430 0.000259699 0.000346893 0.003906849 -0.004227637 0.002397816 0.001989160 -0.003672939 -0.003862480 0.000626693 -0.002917573 0.002026704 -0.001715238 -0.004971340 -0.001398313 0.006224530 0.003332949 0.003216728 0.006909089 0.003270842 0.004275546 -0.000194152 0.004069074 -0.002955325 -0.001708006 -0.001709074 -0.011357543 0.001756064 0.053307231 0.012070334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.28630102874 -1117.28635871927 -0.000057690529 -1117.28635864945 0.000000069816 -1117.28635882420 -0.000000174746 -1117.28635890628 -0.000000082082 -1117.28635891305 -0.000000006766 -1117.28635891342 -0.000000000372 -1117.28635891343 -0.000000000010 -1117.28635891344 -0.000000000013 -1117.28635891 9 1.103968670384e+03 -5.101710797396e+03 1.639600568966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218770190. IVT= 145889 IEndB= 145889 NGot= 2818572288 MDV= 2604046829 LenX= 2604046829 LenY= 2604005179 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= 20706 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.096979 -18.843164 -18.796319 -18.741535 -14.042348 -10.069884 -10.013770 -9.986085 -9.967888 -9.951298 -9.945702 -9.928441 -9.927524 -9.926419 -9.923052 -9.911215 -7.697917 -5.721367 -5.716250 -5.706937 -1.049040 -0.968598 -0.957436 -0.865067 -0.808449 -0.763777 -0.745794 -0.708846 -0.696712 -0.675155 -0.655709 -0.615916 -0.571366 -0.563627 -0.550338 -0.532259 -0.510454 -0.469386 -0.454622 -0.444602 -0.432563 -0.427865 -0.417619 -0.413290 -0.409895 -0.398629 -0.392349 -0.382804 -0.373536 -0.365855 -0.357836 -0.353841 -0.348116 -0.332162 -0.326081 -0.317283 -0.304785 -0.298306 -0.281108 -0.265464 -0.256545 -0.245011 -0.239439 -0.231131 -0.214077 -0.198435 -0.082360 -0.058815 -0.055877 -0.048776 -0.033779 0.001836 0.007232 0.012038 0.043658 0.051026 0.057436 0.059562 0.082218 0.092413 0.094019 0.108513 0.110825 0.121041 0.129113 0.140412 0.144356 0.153315 0.158925 0.164154 0.165015 0.173980 0.183638 0.198443 0.200062 0.201476 0.224434 0.227431 0.240696 0.247008 0.262283 0.266862 0.274994 0.289323 0.291898 0.296659 0.308612 0.326076 0.332831 0.335412 0.349825 0.352301 0.355375 0.357682 0.365311 0.376370 0.381448 0.386105 0.393960 0.400803 0.405478 0.406222 0.416719 0.419043 0.425421 0.441663 0.450054 0.457640 0.462064 0.471554 0.488456 0.493561 0.515539 0.527080 0.557865 0.577935 0.583630 0.585424 0.596250 0.612321 0.618106 0.628892 0.642730 0.648275 0.684313 0.701673 0.712742 0.735445 0.755556 0.764641 0.776912 0.790224 0.815421 0.827154 0.836415 0.854905 0.883943 0.896659 0.911678 0.937056 0.940949 0.979557 1.000089 1.006559 1.014499 1.032238 1.050224 1.065103 1.102457 1.136324 1.148169 1.163662 1.171161 1.232310 1.258331 1.275901 1.359076 1.431905 1.460503 1.605962 1.666895 1.691193 5.137012 5.163795 5.272600 7.311268 7.550748 22.269979 22.350073 22.401547 22.505101 22.542985 22.550371 22.598355 22.603277 22.615602 22.672429 22.764767 31.469664 41.424563 41.516372 41.542861 191.711284 121.096158 29.116047 29.116719 29.117797 22.045184 15.957236 15.958929 15.957911 15.957536 15.956240 15.956538 15.955142 15.954935 15.955139 15.954517 15.955187 18.392915 17.452709 17.460945 17.473053 2.509820 2.847828 2.418009 2.113068 1.411700 1.285541 1.374726 1.607146 1.616500 1.496446 1.698605 1.880637 1.523311 1.715892 1.660166 1.564947 1.512549 1.223557 1.292659 2.300213 1.356017 1.522477 1.421089 1.339126 1.496042 1.182097 1.261423 1.659735 1.574703 1.337845 1.554615 1.162053 2.139249 1.392023 1.475384 1.533868 2.326372 1.488679 1.346057 2.350337 0.772685 1.147705 1.484495 1.780805 2.294883 1.740412 2.275733 1.464407 1.462268 1.430694 2.105127 1.920202 2.171309 1.795551 0.287193 0.340861 0.398920 1.291625 1.539578 1.663858 1.454080 1.790275 1.296869 1.452261 1.749772 1.222816 1.301332 1.428878 1.235487 1.449130 1.209371 1.518575 1.554963 1.567924 1.070130 1.188984 1.619347 1.716053 1.493316 1.781481 1.258142 1.454906 1.418580 1.348036 1.380701 1.414629 1.649185 1.439873 1.787344 1.337597 1.714686 1.658395 1.546614 1.472951 1.677950 1.765116 2.138162 2.130077 2.424734 2.258574 2.085561 1.769621 1.519987 1.768236 2.258617 2.336972 2.309884 2.417035 1.320611 2.335608 1.798105 3.035221 1.780387 2.134414 2.089614 2.491148 2.687739 2.560184 3.266875 2.297707 2.463929 2.093525 2.231469 2.375837 2.255744 2.458553 2.536392 2.395329 2.459957 2.638249 2.670234 2.706021 2.753518 2.759583 2.795227 2.994763 2.815980 2.914331 2.862687 2.996645 2.997179 3.015927 3.008824 2.912210 2.930646 2.856943 2.801975 2.889499 2.796182 2.797178 2.693237 2.719897 2.630846 2.742358 2.968266 2.739481 2.843658 3.326273 3.310616 4.793676 5.118273 5.192453 13.865994 13.863407 13.857036 13.289854 19.827246 57.402444 57.406432 57.405876 57.401354 57.403438 57.407013 57.383027 57.385019 57.391896 57.394808 57.382223 80.074428 105.853022 105.841813 105.846181 495.271104 1.103968670384D+03 PT9718.600S Sat Sep 2 18:39:52 2017 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 Br S O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.043952 0.212809 -0.394029 -0.210952 -0.241334 -0.341212 -0.174104 -0.700246 0.170035 -0.200125 0.226031 -0.227990 -0.224352 -0.797896 -0.157632 -0.157024 -0.239185 0.314238 0.294958 0.299322 0.329748 0.265418 0.271827 0.261652 0.247840 0.224108 0.256517 0.257599 0.390025 0.00000 -10.06988 -10.01377 -9.98609 -9.96789 -9.95130 -9.94570 -9.92844 -9.92752 -9.92642 -9.92305 -9.91121 -7.69792 -5.72137 -5.71625 -5.70694 -1.04904 -0.96860 -0.95744 -0.86507 -0.80845 -0.76378 -0.74579 -0.70885 -0.69671 -0.67516 -0.65571 -0.61592 -0.57137 -0.56363 -0.55034 -0.53226 -0.51045 -0.46939 -0.45462 -0.44460 -0.43256 -0.42786 -0.41762 -0.41329 -0.40990 -0.39863 -0.39235 -0.38280 -0.37354 -0.36586 -0.35784 -0.35384 -0.34812 -0.33216 -0.32608 -0.31728 -0.30478 -0.29831 -0.28111 -0.26546 -0.25654 -0.24501 -0.23944 -0.23113 -0.21408 -0.19843 -0.08236 -0.05881 -0.05588 -0.04878 -0.03378 0.00184 0.00723 0.01204 0.04366 0.05103 0.05744 0.05956 0.08222 0.09241 0.09402 0.10851 0.11083 0.12104 0.12911 0.14041 0.14436 0.15332 0.15893 0.16415 0.16501 0.17398 0.18364 0.19844 0.20006 0.20148 0.22443 0.22743 0.24070 0.24701 0.26228 0.26686 0.27499 0.28932 0.29190 0.29666 0.30861 0.32608 0.33283 0.33541 0.34983 0.35230 0.35538 0.35768 0.36531 0.37637 0.38145 0.38611 0.39396 0.40080 0.40548 0.40622 0.41672 0.41904 0.42542 0.44166 0.45005 0.45764 0.46206 0.47155 0.48846 0.49356 0.51554 0.52708 0.55786 0.57794 0.58363 0.58542 0.59625 0.61232 0.61811 0.62889 0.64273 0.64827 0.68431 0.70167 0.71274 0.73544 0.75556 0.76464 0.77691 0.79022 0.81542 0.82715 0.83642 0.85490 0.88394 0.89666 0.91168 0.93706 0.94095 0.97956 1.00009 1.00656 1.01450 1.03224 1.05022 1.06510 1.10246 1.13632 1.14817 1.16366 1.17116 1.23231 1.25833 1.27590 1.35908 1.43191 1.46050 1.60596 1.66689 1.69119 5.13701 5.16379 5.27260 7.31127 7.55075 22.26998 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-0.02513 -0.24738 -0.28309 0.09290 -0.18283 0.48305 0.38894 -0.04556 0.12224 -0.36756 -0.27921 0.03483 -0.07893 0.04066 -0.06180 0.00674 -0.10389 0.21430 0.08566 0.21609 0.15154 0.05223 0.05155 0.07033 -0.09372 -0.03396 -0.00010 0.18557 0.10247 -0.20415 0.01239 -0.03899 -0.00377 0.11427 0.10037 0.17083 -0.00871 -0.17804 0.19563 0.02774 -0.47672 -0.55279 -0.13465 0.41327 -0.01053 -0.97564 -0.83523 -0.48112 -0.12616 -1.12960 0.02467 -0.56054 0.15835 -0.41687 0.23273 0.62858 -0.00091 0.05400 -0.21181 -0.40632 0.25741 0.51396 0.19849 0.37595 0.00842 -0.14563 -0.14420 -0.15480 0.19672 0.04962 0.08287 -0.15478 -0.11837 0.38399 0.06659 -0.19562 0.04082 -0.01736 -0.02929 0.01567 -0.01646 -0.00124 0.00874 -0.02674 0.01369 -0.06742 -0.02255 -0.02962 0.01805 0.00546 -0.00849 -0.00159 -0.01841 -0.00374 0.00096 0.00023 0.00412 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21416 0.78363 0.97432 1.33676 1.34846 0.21249 0.51734 0.54750 0.00929 0.02586 0.02171 0.74105 1.22734 0.97800 1.00775 1.07334 0.88081 1.78971 1.80861 1.79678 0.21209 0.20944 0.21162 0.59011 0.82827 0.67276 0.34095 0.86462 0.59155 1.13235 0.85940 0.95349 0.88231 1.22447 1.13441 1.09128 0.45912 0.36687 0.32078 1.13253 0.85914 0.97515 0.86272 1.04232 1.14454 1.19054 0.29741 0.32452 0.40884 1.13252 0.85921 0.97159 0.86424 1.19323 1.15308 1.03195 0.42641 0.41793 0.22627 1.15916 0.83115 0.82640 0.70402 1.05274 1.07077 0.99110 0.28947 0.29229 0.17119 1.17432 0.81412 0.73536 0.56764 0.86791 0.83277 0.91388 0.03279 0.03092 0.15419 1.17436 0.81414 0.71890 0.79001 0.86305 0.93374 0.83568 0.13907 0.26894 0.14156 1.17469 0.81390 0.80957 0.25195 0.77133 0.87640 0.76967 0.11357 0.13743 0.09627 1.17445 0.81404 0.74448 0.61611 0.84136 0.90784 0.81449 0.00657 0.02884 0.20875 1.17459 0.81422 0.79684 0.22549 0.80963 0.79170 0.86688 0.10523 0.11737 0.03193 1.17441 0.81408 0.75597 0.53335 0.90019 0.91963 0.78742 -0.05791 0.19774 0.23622 1.17439 0.81403 0.75566 0.53976 0.93167 0.89828 0.78288 0.05389 0.04765 0.19797 1.17418 0.81433 0.72624 0.71468 0.91184 0.92540 0.90276 0.20391 0.21852 0.17969 1.17440 0.81411 0.75725 0.51133 0.93189 0.89287 0.78720 0.06572 0.04556 0.19107 1.17440 0.81407 0.75620 0.52414 0.90044 0.92067 0.79089 -0.06897 0.17137 0.21736 1.17454 0.81403 0.74999 0.65423 0.77264 0.91490 0.83382 -0.01030 0.05914 0.23821 0.49926 0.19752 0.50669 0.16909 0.50625 0.19849 0.48564 0.16889 0.51265 0.22927 0.50836 0.19699 0.50328 0.24026 0.50348 0.24052 0.51014 0.27329 0.51191 0.23418 0.51180 0.23396 0.46810 0.13586 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 Br S O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.008476 0.175234 -0.424475 -0.237721 -0.276438 -0.388288 -0.123900 -0.679441 0.185237 -0.156924 0.266114 -0.261102 -0.196179 -0.771552 -0.171396 -0.200574 -0.201204 0.303221 0.324217 0.295264 0.345474 0.258084 0.294652 0.256465 0.256000 0.216567 0.253905 0.254237 0.396047 0.00000 -1.00994057e+00 -3.22612324e-01 1.30017035e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5670 -0.8200 3.3047 4.2642 -122.2778 -111.5528 -118.0739 8.3898 -12.3131 2.4961 -4.9763 5.7487 -0.7724 8.3898 -12.3131 2.4961 -284.5476 -22.7194 -0.9640 -66.3476 11.7987 57.5284 -67.7217 -23.4768 24.1224 -4.3016 -9144.0293 -1212.0898 -463.3577 537.6708 -73.9325 515.0059 -61.8738 51.2767 -37.4592 -1610.4603 -1667.5491 -269.1516 126.1965 -33.3938 214.8788 0 -1117.2863589 7.748E-9 7.1E-6 -3.6997404,4.2740081,-0.5742677,6.2376401,-9.1544646,1.8557532 C01 [X(C11H12Br1N1O3S1)] -1.0099406 -0.3226123 1.3001703 @ -0.000002592 0.000005044 -0.000001679 -0.000004933 -0.000015854 -0.000010168 -0.000001273 0.000005460 -0.000002276 -0.000004527 0.000002696 0.000009088 -0.000008470 -0.000000659 0.000003788 0.000018811 0.000001367 -0.000011350 -0.000012822 -0.000003625 0.000007623 0.000009530 0.000013317 -0.000002097 0.000007999 -0.000005737 0.000001777 0.000019239 0.000029297 0.000001241 -0.000001064 -0.000011877 0.000007122 0.000000223 -0.000009157 -0.000006973 -0.000007685 -0.000010828 0.000006655 0.000012470 -0.000004508 0.000006105 -0.000001638 0.000002677 -0.000001634 0.000005029 0.000007704 -0.000000393 0.000001742 -0.000007500 -0.000007551 -0.000008557 0.000002224 0.000004316 -0.000003377 -0.000005646 0.000001221 -0.000006207 -0.000006243 0.000006305 -0.000001892 0.000003696 0.000002036 -0.000000741 -0.000000818 -0.000004477 0.000000032 0.000003542 -0.000001094 -0.000003686 0.000002311 -0.000002693 -0.000002951 0.000001905 0.000000489 -0.000001857 0.000001892 -0.000001385 0.000001633 -0.000001343 -0.000007136 -0.000003425 -0.000001131 0.000000621 0.000000990 0.000001794 0.000002518 306.09159999999986 AuxInfo=1/0/N:14,15,16,12,13,8,11,17,10,7,9,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1/rA:29BrSOO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s2;s5s6;s10;s10;s11;s12;s13;s1s15s16;s7;s8;s8;s6;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000151098 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12BrNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.09159999999986 0 1 AuxInfo=1/0/N:14,15,16,12,13,8,11,17,10,7,9,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1/rA:29BrSOO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s2;s5s6;s10;s10;s11;s12;s13;s1s15s16;s7;s8;s8;s6;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27900.inp" -scrdir="/scratch/" chk=000151098-Freq.chk nprocshared=12 mem=21GB #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 000151098 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 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000052 0.098307 0.026742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.215101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.8552101009 203 463 203 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 306.09159999999986 AuxInfo=1/0/N:14,15,16,12,13,8,11,17,10,7,9,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1/rA:29BrSOO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s2;s5s6;s10;s10;s11;s12;s13;s1s15s16;s7;s8;s8;s6;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.619097 0.000000 8.990635 3.919348 0.000000 7.346121 3.702056 2.320133 0.000000 10.563023 4.581494 4.732630 5.159872 0.000000 9.532322 3.247133 2.631383 3.670025 2.314804 0.000000 8.476299 2.851513 2.437312 2.460346 2.781993 1.465754 0.000000 7.347325 1.903201 3.616274 2.975929 3.263624 2.511900 1.548410 0.000000 8.106756 3.265626 1.396650 1.249148 4.223393 2.485300 1.525809 2.523152 0.000000 4.776789 1.845343 4.953120 3.955959 6.076279 4.883584 4.083772 2.919264 4.100555 0.000000 10.503409 4.148326 3.932394 4.866234 1.270778 1.386854 2.470765 3.230973 3.745013 5.832149 0.000000 4.247730 2.790377 6.248680 5.360647 7.080419 6.019088 5.374010 4.103126 5.484797 1.415563 6.851394 0.000000 4.251351 2.871409 4.890341 3.338286 6.565955 5.345448 4.251112 3.307746 3.907290 1.415677 6.399997 2.451797 0.000000 11.662261 5.098946 4.729621 6.115124 2.456809 2.468133 3.837276 4.583855 4.909691 6.903520 1.522481 7.797149 7.613063 0.000000 2.925600 4.124176 7.278430 6.114041 8.340749 7.304383 6.520614 5.253754 6.469284 2.454474 8.175178 1.413641 2.837477 9.177639 0.000000 2.926844 4.177236 6.152422 4.441918 7.899045 6.756041 5.623694 4.648668 5.195202 2.449760 7.794859 2.829263 1.413626 9.018636 2.459385 0.000000 1.965335 4.654169 7.220751 5.716881 8.680884 7.600847 6.605612 5.455838 6.330693 2.811461 8.568105 2.432106 2.437280 9.702501 1.409695 1.410375 0.000000 9.025322 3.810221 3.103362 2.820253 2.476610 2.088149 1.111919 2.137779 2.144362 4.875362 2.598360 6.169268 4.881748 4.065858 7.243762 6.173383 7.226040 0.000000 7.923474 2.475191 4.472968 4.001404 2.701677 2.736994 2.169395 1.100091 3.467708 3.571393 2.962273 4.522667 4.141921 4.289794 5.708314 5.399787 6.057301 2.446250 0.000000 6.663489 2.477797 4.047757 2.711869 4.043729 3.457396 2.195268 1.100433 2.743580 2.749711 4.188698 3.984708 2.724845 5.608880 4.910060 3.941337 4.871934 2.481584 1.802671 0.000000 9.702126 3.403375 2.234541 3.841761 3.236115 1.020852 2.146276 3.172567 2.607500 5.063458 2.108893 6.160724 5.554318 2.637089 7.449207 6.955598 7.773247 2.923866 3.557903 4.100043 0.000000 5.099574 2.888777 6.623704 6.044105 7.041098 6.072234 5.664209 4.384992 5.966084 2.179830 6.770474 1.094675 3.443584 7.557594 2.174317 3.923778 3.424846 6.501467 4.614117 4.498354 6.184678 0.000000 5.095380 3.042145 4.121610 2.307969 6.125273 4.844300 3.616445 2.996477 3.057441 2.190507 5.960000 3.450424 1.095503 7.237110 3.932572 2.169133 3.425728 4.155471 3.967681 2.333078 5.073504 4.357317 0.000000 11.772378 5.219830 5.575894 6.818551 2.799567 3.166679 4.456105 4.878109 5.649361 7.026620 2.153688 7.754236 7.894442 1.103922 9.154985 9.270833 9.816465 4.731931 4.398600 5.933094 3.380439 7.374952 7.656828 0.000000 12.598001 6.101264 5.310112 6.713744 2.745021 3.221912 4.489318 5.378991 5.526834 7.871375 2.151468 8.816449 8.492204 1.103170 10.181622 9.898079 10.648358 4.486315 5.048887 6.334785 3.436067 8.611081 8.033370 1.776278 0.000000 11.679230 5.097552 4.368435 6.082154 3.369026 2.581510 4.046030 4.892382 4.837317 6.920320 2.207333 7.806349 7.636231 1.103313 9.186629 9.042248 9.718986 4.477359 4.807305 5.935763 2.302391 7.563073 7.261759 1.794514 1.797399 0.000000 3.031437 4.968601 8.275261 7.196805 9.168444 8.197879 7.499283 6.190350 7.509917 3.445787 9.005795 2.179746 3.931069 9.932512 1.093593 3.450791 2.182220 8.234521 6.544235 5.902098 8.324091 2.505866 5.026137 9.818198 10.960136 9.937308 0.000000 3.031425 5.047655 6.455919 4.532473 8.452810 7.320080 6.081875 5.268730 5.485341 3.440788 8.390975 3.922988 2.176999 9.673703 3.450098 1.093729 2.181840 6.514451 6.068887 4.439194 7.530236 5.017503 2.493008 10.011799 10.493099 9.700996 4.354554 0.000000 8.918001 4.511051 0.995200 2.405791 5.702326 3.624928 3.301754 4.355928 1.969697 5.270442 4.924923 6.551121 5.017278 5.680482 7.449315 6.146505 7.259796 3.903997 5.299408 4.620691 3.176141 7.021473 4.206482 6.536065 6.230449 5.245695 8.454782 6.330629 0.000000 C11H12BrNO3S 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 0 306.09159999999986 AuxInfo=1/0/N:14,15,16,12,13,8,11,17,10,7,9,1,6,5,3,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1,16.1/rA:29BrSOO1O1NCCC3C3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s2s7;s3s4s7;s2;s5s6;s10;s10;s11;s12;s13;s1s15s16;s7;s8;s8;s6;s12;s13;s14;s14;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8983695 0.1037797 0.0979851 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= 8385 NPrTT= 41705 LenC2= 7412 LenP2D= 23565. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 9.35D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 197 197 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1116.90799313917 -1116.67656523099 0.231427908177 -1117.11214003204 -0.435574801050 -1117.06334707335 0.048792958692 -1117.24697754906 -0.183630475715 -1117.28477253762 -0.037794988560 -1117.28595409852 -0.001181560895 -1117.28624177552 -0.000287677005 -1117.28632752944 -0.000085753921 -1117.28632932426 -0.000001794819 -1117.28632977716 -0.000000452897 -1117.28632984831 -0.000000071148 -1117.28632985483 -0.000000006524 -1117.28632985538 -0.000000000548 -1117.28632985546 -0.000000000084 -1117.28632985544 0.000000000020 -1117.28632986 16 1.103968937504e+03 -5.101711353495e+03 1.639600876035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218770522. IVT= 146221 IEndB= 146221 NGot= 2818572288 MDV= 2604046497 LenX= 2604046497 LenY= 2604004847 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2818571791 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218633185. 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= 20706 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. 89 vectors produced by pass 0 Test12= 1.00D-14 1.11D-09 XBig12= 4.32D+02 8.36D+00. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.00D-14 1.11D-09 XBig12= 1.07D+02 2.61D+00. 87 vectors produced by pass 2 Test12= 1.00D-14 1.11D-09 XBig12= 6.89D-01 1.52D-01. 87 vectors produced by pass 3 Test12= 1.00D-14 1.11D-09 XBig12= 7.12D-04 2.98D-03. 75 vectors produced by pass 4 Test12= 1.00D-14 1.11D-09 XBig12= 1.68D-07 3.01D-05. 8 vectors produced by pass 5 Test12= 1.00D-14 1.11D-09 XBig12= 1.07D-11 2.54D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.11D-09 XBig12= 2.04D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.890 15.204 137.974 4.607 10.025 109.516 420.411 34.499 257.065 14.564 33.082 218.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1477.100S Sat Sep 2 18:42:01 2017 -88.09695 -18.84318 -18.79633 -18.74152 -14.04235 -10.06989 -10.01376 -9.98609 -9.96788 -9.95130 -9.94569 -9.92844 -9.92753 -9.92642 -9.92306 -9.91121 -7.69790 -5.72135 -5.71623 -5.70692 -1.04905 -0.96861 -0.95743 -0.86507 -0.80844 -0.76377 -0.74579 -0.70884 -0.69671 -0.67515 -0.65571 -0.61592 -0.57137 -0.56363 -0.55034 -0.53226 -0.51046 -0.46939 -0.45462 -0.44461 -0.43256 -0.42786 -0.41762 -0.41329 -0.40990 -0.39863 -0.39235 -0.38281 -0.37353 -0.36585 -0.35784 -0.35384 -0.34811 -0.33216 -0.32608 -0.31728 -0.30479 -0.29830 -0.28110 -0.26547 -0.25655 -0.24501 -0.23943 -0.23113 -0.21407 -0.19842 -0.08237 -0.05882 -0.05587 -0.04877 -0.03377 0.00184 0.00724 0.01204 0.04368 0.05108 0.05744 0.05956 0.08222 0.09241 0.09402 0.10851 0.11083 0.12104 0.12911 0.14042 0.14436 0.15332 0.15894 0.16415 0.16502 0.17398 0.18364 0.19846 0.20005 0.20147 0.22443 0.22747 0.24071 0.24701 0.26230 0.26684 0.27499 0.28929 0.29189 0.29667 0.30861 0.32605 0.33282 0.33538 0.34982 0.35228 0.35539 0.35770 0.36532 0.37639 0.38145 0.38611 0.39396 0.40081 0.40546 0.40622 0.41671 0.41906 0.42543 0.44167 0.45007 0.45765 0.46208 0.47159 0.48846 0.49357 0.51558 0.52710 0.55785 0.57796 0.58363 0.58542 0.59626 0.61234 0.61811 0.62889 0.64273 0.64826 0.68432 0.70171 0.71275 0.73546 0.75560 0.76468 0.77692 0.79025 0.81545 0.82716 0.83643 0.85491 0.88393 0.89666 0.91168 0.93706 0.94095 0.97952 1.00011 1.00657 1.01450 1.03223 1.05022 1.06510 1.10246 1.13632 1.14817 1.16366 1.17115 1.23230 1.25835 1.27589 1.35905 1.43192 1.46052 1.60597 1.66688 1.69117 5.13702 5.16380 5.27263 7.31131 7.55078 22.26998 22.35007 22.40155 22.50510 22.54299 22.55037 22.59836 22.60328 22.61560 22.67242 22.76477 31.46966 41.42455 41.51636 41.54287 191.71131 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 Br S O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.008467 0.175465 -0.424448 -0.237715 -0.276491 -0.388428 -0.123837 -0.679402 0.185124 -0.156996 0.266274 -0.261026 -0.196283 -0.771433 -0.171477 -0.200564 -0.201109 0.303179 0.324181 0.295241 0.345481 0.258055 0.294660 0.256427 0.255952 0.216536 0.253909 0.254211 0.396046 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 Br S O O O N C C C C C C C C C C C 0.008467 0.175465 -0.028402 -0.237715 -0.276491 -0.042947 0.179341 -0.059980 0.185124 -0.156996 0.266274 -0.002971 0.098377 -0.042517 0.082432 0.053647 -0.201109 0.00000 -1.00817693e+00 4.42188588e-01 -1.26606874e+00 2.71889941e+02 1.52039166e+01 1.37974328e+02 4.60666142e+00 1.00249235e+01 1.09516013e+02 -11.7387 -4.8534 -0.0020 -0.0017 -0.0012 5.0980 14.4855 23.8304 38.1623 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 13.9783 23.7694 38.0692 48.9628 52.6752 62.8331 67.7624 99.9021 108.1886 145.7573 169.1827 194.3216 245.4513 252.5775 290.6239 316.4555 342.9280 356.6523 409.5126 444.6374 468.1848 490.6548 505.0941 514.9120 553.0802 595.4803 611.0589 616.8088 623.1024 653.5368 697.2600 700.6167 720.6404 816.9005 826.4561 837.7582 902.6141 943.8561 954.9876 975.4105 978.7824 984.6442 994.2025 1044.0841 1055.0511 1071.5688 1077.4669 1110.4861 1134.2413 1184.3871 1191.4595 1219.9553 1245.2757 1285.2348 1292.1310 1318.2781 1328.5967 1351.7444 1380.2657 1389.5262 1433.2872 1449.6321 1456.0594 1463.0044 1480.3802 1570.1226 1571.1016 1608.8898 1663.4602 2966.0905 2999.3196 3055.9371 3098.1289 3105.5595 3136.8247 3139.3165 3150.0598 3169.6345 3174.4145 3523.7103 3568.4216 2.9139 5.1085 2.1467 2.7534 5.1793 8.8221 5.2704 6.1029 9.5107 5.3739 6.3361 6.3122 4.2107 14.9345 6.6425 4.5278 3.7292 3.8365 2.9490 4.9229 4.1809 3.3009 4.0702 4.0434 1.3482 2.9758 3.4973 4.1172 4.1510 1.7022 4.7484 5.8222 4.5220 2.5561 1.5603 1.2980 2.3697 4.4401 1.3262 1.7154 1.8587 5.7322 1.6061 1.6556 5.5753 2.0592 1.7873 1.4091 1.9969 1.6098 1.1297 1.3730 1.4992 1.7050 1.2671 1.3759 2.2290 4.9363 3.5373 1.2291 1.0980 1.0497 2.0352 1.2014 1.7819 7.5889 6.0122 6.2859 9.2333 1.0802 1.0360 1.0576 1.0984 1.1005 1.1077 1.0917 1.0890 1.0952 1.0970 1.0643 1.0786 0.0003 0.0017 0.0018 0.0039 0.0085 0.0205 0.0143 0.0359 0.0656 0.0673 0.1069 0.1404 0.1495 0.5613 0.3306 0.2672 0.2584 0.2875 0.2914 0.5734 0.5400 0.4682 0.6118 0.6316 0.2430 0.6217 0.7694 0.9229 0.9495 0.4283 1.3601 1.6838 1.3836 1.0050 0.6279 0.5368 1.1375 2.3305 0.7126 0.9616 1.0491 3.2744 0.9353 1.0633 3.6565 1.3931 1.2225 1.0238 1.5136 1.3305 0.9449 1.2040 1.3698 1.6593 1.2465 1.4088 2.3182 5.3143 3.9705 1.3982 1.3290 1.2996 2.5422 1.5151 2.3009 11.0229 8.7437 9.5867 15.0534 5.5991 5.4909 5.8189 6.2119 6.2532 6.4215 6.3389 6.3668 6.4831 6.5130 7.7861 8.0923 0.4605 0.3567 0.3062 4.6256 3.3191 5.6559 7.0969 2.7708 1.2151 7.4808 2.5404 0.8349 2.1895 4.0040 0.0369 0.8777 3.6857 0.4300 0.2740 6.6099 18.6870 32.9306 25.0988 45.9443 90.4344 48.6343 6.7568 9.9566 24.8030 154.7665 2.9143 3.2271 10.1536 17.8514 39.4644 25.4237 17.0523 28.6935 0.1725 22.9878 30.6197 95.6927 7.3661 14.3696 4.4829 57.7862 186.2984 8.5793 17.6438 12.3471 0.4033 3.2087 11.1893 88.6485 6.2095 25.1923 30.8512 2.4106 9.4192 73.1503 23.1035 23.5148 158.0826 113.9934 223.9735 0.4389 1.9703 151.1256 205.3190 16.6830 8.6978 4.4947 10.1383 15.5823 0.9188 5.5840 1.7216 3.7965 4.4683 42.7701 47.3448 35 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.05 -0.02 0.02 -0.08 0.03 0.08 -0.05 0.00 0.03 -0.06 0.06 -0.14 0.12 -0.01 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