Gaussian 09 GINC-KIMIK2066 CBGUSER 000053020 EM64L-G09RevD.01 18-May-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 244.02379999999988 0 1 AuxInfo=1/0/N:8,6,5,12,13,10,11,14,9,7,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrO1NNCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s2s3s5;s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s8;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19248.inp" -scrdir="/scratch/" chk=000053020.chk nprocshared=4 mem=3GB #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 000053020 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 3 3 3 4 4 5 5 5 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 7 4 7 22 9 23 6 7 15 16 8 17 18 19 20 21 10 11 12 24 13 25 14 26 14 27 1.8899 1.2282 1.3645 1.3829 1.0143 1.4001 1.012 1.5267 1.5191 1.0971 1.0967 1.5225 1.0966 1.0967 1.0945 1.0946 1.0944 1.3999 1.4002 1.3949 1.0873 1.3948 1.0868 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 9 6 6 6 7 7 15 5 5 5 8 8 17 2 2 3 6 6 6 19 19 20 4 4 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 7 22 22 9 23 23 7 15 16 15 16 16 8 17 18 17 18 18 3 5 5 19 20 21 20 21 21 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 118.2795 116.6949 124.9643 119.4428 118.0281 120.7809 113.6707 109.67 109.6891 107.8114 108.1593 107.6499 112.485 109.6381 109.7269 109.2657 108.9485 106.6003 125.3504 123.2624 111.378 110.9269 110.8943 110.2782 108.3368 108.1503 108.1565 120.3646 120.3634 119.2719 120.3592 120.414 119.2268 120.3639 121.9904 117.6448 120.0104 119.0804 120.9091 120.001 119.0987 120.9002 120.0591 119.9474 119.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 22 22 4 4 22 22 3 3 23 23 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 5 17 17 17 18 18 18 4 4 11 11 4 4 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 23 9 23 2 5 2 5 10 11 10 11 8 17 18 8 17 18 8 17 18 2 3 2 3 2 3 19 20 21 19 20 21 19 20 21 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 1 13 1 13 1 12 1 12 106.9115 -58.1527 -75.7925 119.1433 -0.0069 -178.9294 -177.0589 4.0186 -166.4869 13.4825 -1.8428 178.1266 -177.2472 60.9602 -55.7965 -56.4917 -178.2843 64.959 61.5358 -60.2568 -177.0135 1.0412 179.9903 -120.7524 58.1966 123.1094 -57.9416 60.3362 -60.0953 -179.873 -177.6599 61.9085 -57.8691 -61.5573 178.0112 58.2335 179.9621 -0.0176 -0.0077 -179.9874 -179.9589 0.4151 0.0109 -179.6151 0.0044 179.9904 179.9844 -0.0297 -0.0108 -179.9103 179.6311 -0.2684 179.927 -0.0043 -0.0587 -179.9899 -179.9239 0.0075 -0.0263 179.9051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5995 NPrTT= 29964 LenC2= 5441 LenP2D= 18102. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 6.36D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00257 0.00393 0.00477 0.00701 0.01063 0.01916 0.02062 0.02098 0.02115 0.02136 0.02151 0.02157 0.02159 0.02175 0.02195 0.02347 0.03644 0.03704 0.04259 0.04916 0.05493 0.05537 0.05600 0.08274 0.09345 0.12217 0.13074 0.14698 0.15157 0.15929 0.16000 0.16003 0.16027 0.16056 0.16061 0.16185 0.18671 0.21342 0.21987 0.22082 0.22356 0.22909 0.23280 0.24058 0.24885 0.25001 0.25414 0.27225 0.29898 0.30264 0.31637 0.34011 0.34049 0.34164 0.34168 0.34297 0.34339 0.34535 0.35127 0.35165 0.35191 0.35550 0.42103 0.42170 0.45081 0.45440 0.45648 0.46255 0.46497 0.47033 0.48213 0.50726 0.51225 0.89472 RFO step: Lambda=-1.94708935D-08. 1 2 3 0.00312457 0.00000408 0.00000000 0.00000247 0.00000016 0.00000016 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 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 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 3.71743 2.38798 2.65189 2.64866 1.93211 2.68608 1.93733 2.92800 2.88770 2.09449 2.09441 2.91467 2.09308 2.08850 2.09064 2.09107 2.08792 2.68596 2.67993 2.66260 2.07188 2.66793 2.06696 2.66650 2.06696 2.66180 2.06719 2.12255 2.03383 2.11262 2.08555 1.97037 2.02663 1.95731 1.89748 1.92802 1.86923 1.94289 1.86503 1.95735 1.90930 1.88673 1.91881 1.92801 1.86085 2.11670 2.16306 2.00335 1.93764 1.94630 1.93685 1.88045 1.88004 1.87977 2.06971 2.12955 2.08260 2.10329 2.09599 2.08390 2.09916 2.09501 2.08887 2.08320 2.09533 2.10466 2.08735 2.09305 2.10277 2.08560 2.08683 2.11075 1.65186 -0.82625 -1.66818 2.13690 -0.01291 3.11618 -2.96806 0.16103 -2.93574 0.26163 -0.47811 2.71926 -3.02256 1.12692 -0.89290 -0.95900 -3.09270 1.17067 1.08226 -1.05145 -3.07126 0.83438 -2.29434 -1.24586 1.90862 3.00451 -0.12421 1.05141 -1.04573 -3.14147 -3.10349 1.08256 -1.01318 -1.05454 3.13151 1.03577 -3.09113 0.05164 -0.00378 3.13899 3.08603 -0.07399 0.00061 3.12378 0.00625 -3.13552 -3.13652 0.00490 0.00001 3.13520 -3.12321 0.01198 3.13981 -0.00563 -0.00161 3.13614 3.14026 0.00251 0.00510 -3.13264 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00007 0.00006 -0.00016 -0.00011 0.00000 -0.00008 -0.00007 0.00002 -0.00009 0.00003 0.00002 -0.00006 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00031 0.00004 0.00012 0.00029 0.00039 0.00023 0.00002 -0.00002 -0.00005 0.00009 0.00003 -0.00006 -0.00001 -0.00003 -0.00001 0.00007 -0.00001 -0.00002 0.00012 -0.00012 0.00000 -0.00007 0.00007 0.00003 -0.00002 -0.00001 -0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00004 -0.00003 0.00007 -0.00292 -0.00432 0.00005 -0.00135 0.00102 0.00087 -0.00208 -0.00223 0.00053 0.00041 0.00203 0.00191 0.00069 0.00062 0.00066 0.00080 0.00073 0.00077 0.00068 0.00061 0.00066 -0.00048 -0.00033 -0.00052 -0.00037 -0.00052 -0.00036 0.00002 0.00004 -0.00002 0.00003 0.00005 -0.00001 0.00005 0.00006 0.00001 -0.00001 0.00011 0.00011 0.00022 0.00003 0.00003 -0.00010 -0.00009 -0.00003 0.00003 -0.00015 -0.00009 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00006 -0.00007 -0.00011 0.00002 0.00006 0.00005 0.00009 0.00000 -0.00006 -0.00004 0.00006 -0.00001 0.00001 -0.00001 -0.00002 0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 0.00004 -0.00003 -0.00004 0.00009 -0.00011 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00166 -0.00154 -0.00111 -0.00099 0.00028 0.00031 -0.00030 -0.00026 0.00052 0.00067 0.00047 0.00062 -0.00012 -0.00012 -0.00011 -0.00009 -0.00010 -0.00008 -0.00009 -0.00010 -0.00009 -0.00057 -0.00060 -0.00060 -0.00063 -0.00058 -0.00062 0.00023 0.00021 0.00024 0.00022 0.00020 0.00023 0.00021 0.00020 0.00022 0.00016 0.00011 0.00001 -0.00004 -0.00009 -0.00001 0.00006 0.00014 -0.00007 -0.00004 -0.00003 0.00001 -0.00008 0.00002 -0.00016 -0.00006 0.00001 0.00006 -0.00002 0.00002 0.00006 0.00002 -0.00003 -0.00008 0.00007 0.00000 -0.00021 -0.00004 -0.00001 -0.00007 -0.00008 0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00039 0.00008 0.00009 0.00025 0.00049 0.00012 0.00005 -0.00002 -0.00006 0.00009 0.00000 -0.00006 0.00000 -0.00005 0.00000 0.00008 -0.00001 -0.00003 0.00014 -0.00009 -0.00005 -0.00003 0.00005 0.00002 -0.00002 -0.00002 -0.00001 0.00007 -0.00009 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00004 -0.00002 0.00006 -0.00458 -0.00586 -0.00106 -0.00234 0.00130 0.00118 -0.00238 -0.00250 0.00105 0.00107 0.00250 0.00253 0.00057 0.00050 0.00056 0.00070 0.00063 0.00069 0.00058 0.00051 0.00057 -0.00105 -0.00093 -0.00112 -0.00100 -0.00110 -0.00098 0.00025 0.00026 0.00022 0.00024 0.00025 0.00021 0.00026 0.00026 0.00022 0.00015 0.00022 0.00012 0.00019 -0.00006 0.00003 -0.00004 0.00005 -0.00010 -0.00001 -0.00017 -0.00008 -0.00006 0.00000 -0.00015 -0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00008 0.00008 0.00002 0.00001 3.71750 2.38798 2.65168 2.64861 1.93210 2.68600 1.93725 2.92800 2.88767 2.09450 2.09443 2.91462 2.09307 2.08851 2.09066 2.09106 2.08791 2.68593 2.67992 2.66261 2.07189 2.66792 2.06697 2.66647 2.06695 2.66180 2.06718 2.12293 2.03391 2.11271 2.08580 1.97086 2.02675 1.95736 1.89747 1.92796 1.86933 1.94289 1.86497 1.95735 1.90925 1.88673 1.91889 1.92800 1.86083 2.11684 2.16297 2.00330 1.93761 1.94636 1.93687 1.88044 1.88003 1.87976 2.06977 2.12946 2.08263 2.10329 2.09600 2.08390 2.09915 2.09504 2.08885 2.08317 2.09536 2.10466 2.08732 2.09308 2.10277 2.08556 2.08681 2.11080 1.64728 -0.83211 -1.66925 2.13455 -0.01161 3.11736 -2.97044 0.15853 -2.93469 0.26270 -0.47560 2.72179 -3.02199 1.12742 -0.89234 -0.95830 -3.09207 1.17136 1.08284 -1.05093 -3.07069 0.83333 -2.29527 -1.24697 1.90762 3.00341 -0.12519 1.05166 -1.04547 -3.14125 -3.10325 1.08281 -1.01297 -1.05428 3.13177 1.03599 -3.09098 0.05186 -0.00366 3.13918 3.08597 -0.07396 0.00058 3.12383 0.00614 -3.13553 -3.13669 0.00482 -0.00005 3.13520 -3.12336 0.01189 3.13981 -0.00562 -0.00170 3.13605 3.14034 0.00259 0.00512 -3.13263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.009621 0.003125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.206097e-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 1 2 3 3 3 4 4 5 5 5 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 7 4 7 22 9 23 6 7 15 16 8 17 18 19 20 21 10 11 12 24 13 25 14 26 14 27 1.9672 1.2637 1.4033 1.4016 1.0224 1.4214 1.0252 1.5494 1.5281 1.1084 1.1083 1.5424 1.1076 1.1052 1.1063 1.1065 1.1049 1.4213 1.4182 1.409 1.0964 1.4118 1.0938 1.4111 1.0938 1.4086 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 3 9 6 6 6 7 7 15 5 5 5 8 8 17 2 2 3 6 6 6 19 19 20 4 4 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 7 22 22 9 23 23 7 15 16 15 16 16 8 17 18 17 18 18 3 5 5 19 20 21 20 21 21 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 121.613 116.53 121.0443 119.4933 112.8941 116.1171 112.1455 108.7178 110.4674 107.0991 111.3194 106.8583 112.1478 109.3951 108.1015 109.9395 110.4668 106.6191 121.278 123.9341 114.7837 111.0184 111.515 110.9734 107.7419 107.7186 107.7031 118.5855 122.0142 119.3243 120.5099 120.0916 119.3985 120.2729 120.0355 119.6833 119.3586 120.0533 120.5881 119.5966 119.9227 120.4797 119.4961 119.5666 120.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 22 22 4 4 22 22 3 3 23 23 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 5 17 17 17 18 18 18 4 4 11 11 4 4 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 23 9 23 2 5 2 5 10 11 10 11 8 17 18 8 17 18 8 17 18 2 3 2 3 2 3 19 20 21 19 20 21 19 20 21 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 1 13 1 13 1 12 1 94.6446 -47.3404 -95.5799 122.4351 -0.7397 178.5439 -170.0573 9.2263 -168.2054 14.9903 -27.3936 155.8021 -173.1801 64.5677 -51.1592 -54.9466 -177.1988 67.0743 62.0088 -60.2434 -175.9704 47.8063 -131.4558 -71.3823 109.3557 172.1455 -7.1166 60.2411 -59.9158 -179.993 -177.8169 62.0261 -58.0511 -60.4206 179.4225 59.3453 -177.1087 2.9589 -0.2165 179.8511 176.8166 -4.2394 0.0352 178.9792 0.3579 -179.6519 -179.7092 0.281 0.0008 179.6339 -178.9469 0.6861 179.8979 -0.3225 -0.0923 179.6873 179.9234 0.144 0.2924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.02379999999988 AuxInfo=1/0/N:8,6,5,12,13,10,11,14,9,7,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrO1NNCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s2s3s5;s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s8;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.785211 0.000000 6.864005 2.320890 0.000000 6.089997 2.747297 1.364504 0.000000 8.639412 2.421351 2.398280 3.676502 0.000000 9.688140 2.830253 3.763546 4.903909 1.526733 0.000000 7.648127 1.228233 1.382927 2.358471 1.519106 2.549681 0.000000 10.748342 4.340078 4.932973 6.190676 2.535140 1.522518 3.900913 0.000000 4.689938 3.630567 2.387499 1.400059 4.583125 5.790916 3.341610 7.036421 0.000000 4.162003 4.468085 3.658124 2.429293 5.837310 6.931956 4.473699 8.260789 1.399917 0.000000 4.160828 4.241721 2.792830 2.429513 4.626556 5.874069 3.726078 6.927280 1.400188 2.416018 0.000000 2.856235 5.607571 4.803919 3.704972 6.885053 7.960541 5.609538 9.233217 2.424730 1.394873 2.789600 0.000000 2.854662 5.428944 4.182862 3.705179 5.893687 7.058575 5.033596 8.062242 2.424998 2.789821 1.394846 2.415897 0.000000 1.889864 6.016726 5.013585 4.200134 6.909147 8.016100 5.842075 9.145167 2.800076 2.416118 2.415964 1.394873 1.394855 0.000000 8.190812 3.104055 2.625922 3.917775 1.097064 2.159173 2.128563 2.753818 4.547642 5.875984 4.257212 6.760816 5.413531 6.565051 0.000000 9.237021 3.119902 2.629248 3.932166 1.096687 2.159135 2.132803 2.793481 4.995899 6.271652 5.107376 7.393640 6.435718 7.463917 1.770834 0.000000 10.262347 2.810785 4.076873 5.087172 2.158391 1.096560 2.807693 2.149937 6.130067 7.168840 6.441040 8.301465 7.681758 8.527884 3.065094 2.490745 0.000000 9.308109 2.730882 4.052282 5.041544 2.159630 1.096705 2.769605 2.145979 5.738401 6.784685 5.772077 7.705964 6.831346 7.726671 2.523038 3.065541 1.758510 0.000000 10.408993 4.767985 5.084399 6.368700 2.800788 2.169449 4.203547 1.094537 7.041532 8.311831 6.715449 9.161997 7.742998 8.909443 2.569636 3.170621 3.067304 2.502394 0.000000 11.278988 4.817110 5.104315 6.406264 2.798448 2.169099 4.229889 1.094613 7.368161 8.632873 7.303761 9.674427 8.509639 9.619800 3.105408 2.610323 2.508929 3.064380 1.774834 0.000000 11.532919 4.918727 5.854106 7.048427 3.481248 2.161219 4.703873 1.094438 7.891489 9.051721 7.825961 10.017337 8.925234 9.960548 3.759700 3.786978 2.473684 2.471227 1.772605 1.772736 0.000000 7.053657 3.242320 1.014346 2.033307 2.585760 4.095235 2.132871 5.019229 2.838566 4.179342 2.918197 5.219979 4.277627 5.259752 2.574606 2.535408 4.514461 4.530011 5.059269 5.044013 6.033066 0.000000 6.665082 2.790783 2.045403 1.011968 4.118214 5.195456 2.712792 6.560744 2.105795 2.647532 3.348050 4.034814 4.525479 4.797477 4.575925 4.291451 5.166232 5.361545 6.886683 6.736045 7.347107 2.770918 0.000000 5.002838 4.536885 4.012462 2.671807 6.179981 7.194271 4.719962 8.598578 2.164070 1.087319 3.406592 2.146862 3.877068 3.396179 6.397600 6.551144 7.268336 7.082310 8.778902 8.933301 9.341591 4.634213 2.459174 0.000000 4.983220 4.158737 2.506741 2.698909 3.970844 5.273973 3.395393 6.165588 2.180404 3.416179 1.086842 3.875769 2.129228 3.384415 3.431279 4.413951 5.954233 5.261212 5.866397 6.499935 7.113705 2.370061 3.707051 4.327798 0.000000 2.983861 6.386230 5.758383 4.572119 7.851700 8.872127 6.513839 10.191912 3.402529 2.144994 3.876464 1.086964 3.406997 2.164443 7.785125 8.360452 9.146677 8.582179 10.159578 10.647110 10.939477 6.219826 4.727964 2.454081 4.962724 0.000000 2.981027 6.104947 4.815699 4.572534 6.247039 7.384163 5.611223 8.228493 3.402960 3.876722 2.145195 3.406974 1.086999 2.164363 5.595881 6.799782 8.122743 7.138175 7.770239 8.691045 9.095686 4.764288 5.464242 4.964005 2.427791 4.315591 0.000000 1.4274036 0.1478854 0.1399737 -9.94545 -9.91479 -9.91458 -9.91045 -9.90926 -9.90861 -9.89185 -9.88213 -0.99085 -0.93838 -0.81535 -0.78602 -0.74662 -0.72362 -0.69367 -0.66791 -0.63990 -0.59020 -0.56382 -0.55891 -0.53338 -0.51089 -0.50303 -0.44568 -0.43746 -0.43023 -0.41739 -0.40494 -0.38869 -0.38247 -0.37891 -0.36269 -0.35632 -0.33451 -0.33157 -0.32190 -0.31609 -0.30762 -0.30103 -0.29063 -0.25989 -0.25014 -0.23886 -0.23426 -0.21627 -0.18018 -0.04498 -0.03031 -0.02404 -0.02005 0.03454 0.04624 0.05511 0.06115 0.06631 0.08392 0.09991 0.10375 0.11231 0.12380 0.13531 0.14722 0.14936 0.15307 0.16589 0.17103 0.17695 0.17920 0.18292 0.20108 0.21409 0.22323 0.22657 0.23364 0.23589 0.25087 0.26879 0.27450 0.27723 0.29126 0.29993 0.30545 0.31300 0.32141 0.32663 0.33793 0.34457 0.35011 0.35460 0.35967 0.36680 0.37431 0.39234 0.39802 0.40518 0.41054 0.42345 0.42707 0.42919 0.44123 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151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74637 -14.06657 -14.05176 -10.00826 -9.95627 -9.94545 -9.91479 -9.91458 -9.91045 -9.90926 -9.90861 -9.89185 -9.88213 -0.99085 -0.93838 -0.81535 -0.78602 -0.74662 -0.72362 -0.69367 -0.66791 -0.63990 -0.59020 -0.56382 -0.55891 -0.53338 -0.51089 -0.50303 -0.44568 -0.43746 -0.43023 -0.41739 -0.40494 -0.38869 -0.38247 -0.37891 -0.36269 -0.35632 -0.33451 -0.33157 -0.32190 -0.31609 -0.30762 -0.30103 -0.29063 -0.25989 -0.25014 -0.23886 -0.23426 -0.21627 -0.18018 -0.04498 -0.03031 -0.02404 -0.02005 0.03454 0.04624 0.05511 0.06115 0.06631 0.08392 0.09991 0.10375 0.11231 0.12380 0.13531 0.14722 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0.00261 -0.00926 0.00102 0.00105 0.00010 -0.00238 -0.01668 -0.00100 0.00049 -0.00091 -0.00007 -0.00012 0.00062 0.00034 -0.00101 0.00302 -0.00083 0.00148 -0.00088 0.00165 0.00022 0.00016 0.00017 -0.00185 0.00627 -0.00419 -0.00251 -0.00932 -0.00496 0.01147 -0.00268 0.00233 -0.00334 -0.00033 0.00446 -0.00777 -0.00895 0.01543 -0.00577 -0.00331 -0.01822 -0.01638 0.07821 0.13596 0.00076 0.00741 -0.00148 0.00492 -0.07573 -0.05437 0.13395 0.04722 0.01412 0.00346 -0.00566 0.01103 0.03070 0.00151 -0.01236 0.00495 -0.00379 0.01482 -0.02458 -0.07293 -0.15405 0.23171 0.21071 0.00742 -0.01648 -0.08135 -0.09772 -0.21681 -0.29341 0.02791 0.17472 0.23616 -0.11742 -0.18777 0.53526 0.14581 -0.36872 0.05839 -0.11324 -0.21321 -0.30373 -0.74234 -0.48682 0.08510 -0.02960 -0.59790 -0.01688 0.05672 0.51051 0.25786 -0.46357 0.94909 0.42758 -0.19834 0.36330 0.36983 0.36335 -1.15390 1.20426 0.48534 -1.39283 -0.13655 -0.79462 -0.80868 0.35128 -1.16647 0.88384 -0.27040 -0.90721 -0.61759 -1.01684 0.18961 0.36106 0.36337 -0.43726 0.02603 0.67452 -0.55784 0.40269 1.10318 0.69163 -2.90107 0.20645 -0.04524 0.89274 -1.77527 0.34677 0.22801 1.01558 -0.59574 0.07338 -0.44511 -0.90788 -0.33253 0.11948 0.22261 -0.04618 -0.28635 0.07114 -1.13092 -0.91513 -0.12797 -2.16706 -0.11771 0.54070 -0.05393 0.61508 -0.13919 0.48407 0.80232 -0.64126 -2.55103 -0.96553 -2.48873 -0.51894 -0.61171 2.54596 -0.13689 0.22410 -0.82357 -0.06202 -0.01198 -0.11256 -0.04120 0.11646 -0.02798 -0.00934 0.00307 0.00320 0.08146 -0.01003 -0.04157 0.00390 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21136 0.79143 1.05123 1.28052 1.34691 0.25826 0.45353 0.53614 0.01207 0.02539 0.02258 1.13247 0.85922 0.97452 0.83592 1.26125 1.08200 1.05797 0.42595 0.34684 0.23302 1.15909 0.83120 0.82337 0.70563 0.96934 1.13087 1.02366 0.17519 0.35325 0.19357 1.15896 0.83134 0.80839 0.72657 0.91033 0.96996 1.25966 0.11701 0.17124 0.44053 1.17421 0.81414 0.72568 0.63709 0.88747 0.90668 0.90950 0.11459 0.17960 0.18467 1.17424 0.81430 0.72639 0.58801 0.86695 0.91677 0.89552 0.07500 0.15666 0.13494 1.17451 0.81410 0.79358 0.20711 0.86979 0.79577 0.83561 0.09077 0.14456 0.04571 1.17421 0.81435 0.72598 0.67369 0.90103 0.90403 0.91936 0.17547 0.18279 0.21497 1.17438 0.81405 0.77282 0.27039 0.85298 0.92079 0.81561 -0.08046 -0.17992 0.12014 1.17428 0.81413 0.74753 0.52030 0.90215 0.93006 0.82312 0.09087 0.19508 0.22097 1.17427 0.81413 0.74874 0.49940 0.92099 0.90460 0.83216 0.14751 0.06978 0.25926 1.17437 0.81408 0.75691 0.49534 0.92352 0.90554 0.79951 0.08112 -0.01966 0.20916 1.17437 0.81405 0.75605 0.50369 0.89416 0.94151 0.79216 -0.07034 0.17367 0.17391 1.17439 0.81406 0.74261 0.65233 0.81270 0.90792 0.86663 -0.00300 0.06414 0.24371 0.51372 0.25710 0.51425 0.25798 0.51656 0.26403 0.51568 0.25831 0.51560 0.27663 0.51576 0.27836 0.51499 0.25883 0.49648 0.18398 0.49520 0.18974 0.51774 0.24738 0.51856 0.24805 0.51653 0.23720 0.51699 0.23806 2.7473 -0.4228 -3.5071 4.4750 -99.7357 -86.1731 -95.4401 7.9370 -7.2301 -0.0799 -5.9527 7.6098 -1.6571 7.9370 -7.2301 -0.0799 172.3094 -64.5571 -22.1048 25.6433 -31.7606 -6.1935 42.0022 -12.1892 -6.9235 15.3883 -6928.7918 -728.4753 -311.3484 214.9844 54.0826 156.5650 -24.9854 69.1146 -10.9701 -1265.0987 -1209.6368 -194.2467 0.6723 20.2814 64.7556 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 0 244.02379999999988 AuxInfo=1/0/N:8,6,5,12,13,10,11,14,9,7,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrO1NNCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s2s3s5;s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s8;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.689938 0.000000 7.040821 2.323899 0.000000 6.209278 2.795691 1.403319 0.000000 8.838361 2.467367 2.468864 3.792618 0.000000 10.201076 3.012735 3.658618 4.853191 1.549430 0.000000 7.732914 1.263666 1.401609 2.448639 1.528107 2.553604 0.000000 11.333400 4.453816 4.937921 6.234744 2.565454 1.542376 3.922619 0.000000 4.789581 3.528874 2.440036 1.421411 4.670059 5.895271 3.353764 7.213226 0.000000 4.251166 4.426325 3.719093 2.444167 5.955524 7.060911 4.535558 8.453665 1.421347 0.000000 4.254460 4.057503 2.881563 2.483711 4.710194 6.130395 3.692252 7.256683 1.418156 2.450667 0.000000 2.931595 5.530259 4.892765 3.740593 7.022030 8.216800 5.667713 9.550968 2.457422 1.408988 2.831309 0.000000 2.930591 5.241875 4.290891 3.766671 6.003082 7.434097 5.019603 8.511152 2.454185 2.826053 1.411808 2.453303 0.000000 1.967178 5.866597 5.109550 4.242310 7.031743 8.369756 5.857547 9.566601 2.822404 2.434295 2.437535 1.411051 1.408565 0.000000 8.664145 2.839530 3.097779 4.355551 1.108357 2.175175 2.135308 2.757401 4.954021 6.253772 4.720447 7.158904 5.867755 6.983800 0.000000 9.013868 3.355726 2.534011 3.934777 1.108312 2.197737 2.189739 2.840631 4.842044 6.198363 4.790938 7.260148 6.102819 7.208433 1.780253 0.000000 10.552496 3.309678 3.693197 4.780332 2.183424 1.107609 2.835700 2.184242 5.998945 7.093863 6.433705 8.352529 7.801390 8.651855 3.090381 2.530795 0.000000 10.165095 2.673128 4.018919 5.031647 2.164779 1.105188 2.708701 2.189167 5.990317 7.032472 6.299644 8.158310 7.538008 8.371793 2.530232 3.091583 1.774388 0.000000 11.206161 4.665770 5.301049 6.603482 2.832291 2.197021 4.210396 1.106320 7.410557 8.669473 7.281240 9.655243 8.432200 9.540315 2.568124 3.217902 3.109283 2.547832 0.000000 11.546459 5.058576 5.047418 6.404992 2.837400 2.203456 4.287722 1.106545 7.407224 8.711146 7.383876 9.810675 8.654580 9.775248 3.111991 2.664052 2.558951 3.116747 1.787311 0.000000 12.284785 5.100876 5.801173 7.030298 3.527803 2.195362 4.739176 1.104878 8.078788 9.255792 8.227553 10.398959 9.497120 10.497548 3.778944 3.848515 2.524583 2.539589 1.785700 1.785705 0.000000 7.446815 3.237205 1.022430 2.072781 2.625839 3.850023 2.118471 4.933558 3.023269 4.331047 3.249030 5.446723 4.632311 5.557046 3.301488 2.237620 3.805870 4.452710 5.355810 4.815278 5.838841 0.000000 6.718618 2.676734 2.034622 1.025189 4.123813 4.906554 2.687833 6.387148 2.086713 2.623286 3.346736 4.017813 4.524667 4.778704 4.785850 4.413531 4.702825 4.941590 6.836017 6.660491 7.058050 2.785285 0.000000 5.100162 4.571202 4.050558 2.668619 6.295449 7.222258 4.810709 8.689556 2.187457 1.096391 3.446727 2.168858 3.922426 3.426162 6.731289 6.577332 7.116020 7.141391 9.008690 8.982732 9.399412 4.697466 2.438098 0.000000 5.102563 3.904053 2.564185 2.732552 3.996672 5.501755 3.279844 6.481162 2.181824 3.444364 1.093787 3.924973 2.172321 3.427579 3.914996 3.969857 5.891908 5.789707 6.457145 6.532947 7.503391 2.741502 3.688536 4.355007 0.000000 3.035652 6.349221 5.854156 4.616048 8.004239 9.129895 6.599064 10.506722 3.447907 2.173760 3.925091 1.093787 3.444860 2.181325 8.168033 8.276113 9.219830 9.011488 10.631311 10.800474 11.315140 6.430212 4.726803 2.494978 5.018729 0.000000 3.033031 5.898900 4.947540 4.654147 6.367030 7.850829 5.591675 8.780266 3.444273 3.919953 2.175000 3.444621 1.093912 2.178034 6.074064 6.409658 8.320111 7.996042 8.590667 8.877460 9.809107 5.177606 5.479305 5.016325 2.499160 4.349130 0.000000 1.7160373 0.1377290 0.1324636 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5995 NPrTT= 29964 LenC2= 5411 LenP2D= 17943. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 7.75D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -585.862729308909 -585.782257784618 0.080471524291 -586.081159551190 -0.298901766572 -586.105495553375 -0.024336002185 -586.182184331518 -0.076688778144 -586.187246060113 -0.005061728595 -586.187772254490 -0.000526194377 -586.187835854972 -0.000063600483 -586.187840322367 -0.000004467395 -586.187840568122 -0.000000245755 -586.187840599089 -0.000000030967 -586.187840603920 -0.000000004831 -586.187840604117 -0.000000000196 -586.187840604148 -0.000000000032 -586.187840604156 -0.000000000008 -586.187840604 15 5.752354854801e+02 -2.973354293946e+03 1.005283835168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874413. IVT= 104275 IEndB= 104275 NGot= 402653184 MDV= 304149504 LenX= 304149504 LenY= 304121174 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.08085554e+00 -1.66326168e-01 -1.37980684e+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 35 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024716213 0.013106462 0.005486508 -0.010061362 -0.025399098 0.037602347 0.000937794 -0.008724468 0.002916123 -0.025136016 -0.007488509 -0.006396100 0.003990468 -0.000139107 0.000479523 -0.000931601 -0.001539988 0.003418045 0.022454469 0.033410841 -0.030628939 0.001419808 0.000470756 -0.000867395 0.013405408 -0.006434805 0.001619821 -0.004650174 -0.009669419 0.001931883 0.002292966 0.012075734 -0.005281625 -0.005212848 -0.009276298 0.003343746 -0.000010085 0.008043541 -0.002226185 0.008491082 -0.002922116 -0.002203321 -0.001361007 0.007466264 -0.003607470 0.003933839 -0.000293458 -0.008022391 0.000305280 -0.005867151 0.002330446 -0.003763800 -0.000478763 0.005000835 -0.001297198 0.007528826 -0.001899684 0.004307102 -0.001019468 -0.006695196 0.005680832 0.001586264 0.003571355 0.007908587 0.003195611 -0.005965571 0.001828126 -0.005851398 0.003160962 0.001176117 -0.005648723 0.001803751 0.005166782 0.000558359 -0.000511625 -0.004426714 -0.001565699 0.002291987 -0.001731644 0.004875810 -0.000651831 0.037602347 0.009850254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.201446332737 -586.201462437826 -0.000016105089 -586.201461870056 0.000000567771 -586.201462553678 -0.000000683623 -586.201462560698 -0.000000007020 -586.201462564414 -0.000000003716 -586.201462564587 -0.000000000173 -586.201462564600 -0.000000000013 -586.201462564608 -0.000000000007 -586.201462565 9 5.744185971873e+02 -2.949391597087e+03 9.937933650995e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874413. IVT= 104275 IEndB= 104275 NGot= 402653184 MDV= 304149504 LenX= 304149504 LenY= 304121174 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= 14028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747518 -14.070887 -14.057963 -10.015056 -9.960596 -9.954484 -9.921248 -9.920760 -9.920645 -9.917277 -9.915036 -9.905395 -9.892212 -0.974743 -0.921327 -0.807861 -0.777712 -0.738649 -0.722960 -0.690415 -0.665280 -0.639773 -0.582046 -0.562552 -0.551885 -0.537034 -0.504451 -0.494984 -0.449943 -0.429604 -0.424508 -0.411793 -0.404962 -0.389292 -0.386864 -0.373544 -0.359799 -0.350717 -0.337227 -0.328425 -0.323464 -0.319235 -0.307825 -0.299645 -0.295303 -0.255209 -0.249311 -0.237990 -0.237130 -0.217811 -0.186398 -0.049518 -0.042401 -0.038964 -0.033184 0.035386 0.046756 0.054951 0.058815 0.063420 0.080893 0.094063 0.098813 0.106655 0.111470 0.118312 0.130829 0.142046 0.149583 0.150071 0.164802 0.167617 0.176001 0.177713 0.186051 0.201688 0.202740 0.210926 0.225009 0.229678 0.254465 0.261995 0.266142 0.274905 0.286700 0.293063 0.296282 0.318596 0.320185 0.335370 0.339992 0.345905 0.347299 0.355064 0.357273 0.365910 0.372303 0.390337 0.392155 0.397286 0.400516 0.407831 0.423049 0.426244 0.430435 0.442230 0.464121 0.468210 0.472363 0.478440 0.496659 0.504892 0.531553 0.559318 0.585200 0.605639 0.615443 0.641145 0.643846 0.660637 0.672549 0.713214 0.734054 0.763970 0.781877 0.793758 0.804980 0.831101 0.861814 0.883092 0.910251 0.932598 0.948465 0.956133 0.969687 0.972665 0.987929 1.030398 1.037534 1.052378 1.062254 1.107145 1.108364 1.150735 1.167626 1.203832 1.212799 1.310112 1.313158 1.390537 1.441142 1.494191 1.690758 7.424934 22.268818 22.399635 22.512595 22.544351 22.559982 22.616098 22.620752 22.646845 22.680016 22.762468 31.425349 31.505162 41.547450 29.117510 22.046772 22.047770 15.957700 15.956763 15.957539 15.955316 15.955262 15.956401 15.955028 15.955083 15.958976 15.957713 2.237502 2.370617 1.660652 1.530114 1.085794 1.352526 1.609241 1.540260 1.556396 1.525192 1.548312 1.557626 1.379418 1.433746 1.331688 1.387942 1.201743 1.121413 1.424539 1.267615 1.197474 1.193739 1.506856 1.341816 1.458391 1.295305 1.276785 1.367858 1.388267 1.177180 1.237599 1.134647 1.400756 0.758212 1.282747 1.433954 2.339255 1.518290 1.395237 1.581416 1.849415 1.679146 1.580068 0.313965 0.595564 0.901648 0.621851 1.023336 1.562322 1.683572 1.364472 1.401238 1.282240 1.183206 1.194012 1.342709 1.316600 1.287088 1.032159 1.288981 1.370232 1.438520 1.325530 1.519282 1.041395 1.295194 1.332726 1.656639 1.514720 1.408469 1.302034 1.331483 1.342761 1.270686 1.326251 1.351521 1.505177 2.187049 1.443728 1.921220 1.465048 1.473906 1.615476 1.663627 1.567371 2.246810 1.979253 1.753140 2.148458 2.267486 2.038239 1.885890 2.067679 1.524165 1.587909 2.390813 2.021156 1.772385 2.789693 1.970227 1.927303 2.418751 2.974346 2.822460 2.162122 1.957104 2.063990 1.938100 2.243513 2.335681 2.276757 2.483009 2.676218 2.417907 2.869050 2.905958 2.811822 2.816201 2.961242 2.839841 3.021642 2.975900 3.053332 2.984400 2.647049 2.975713 2.621557 2.603048 2.617422 2.570101 2.733978 2.605636 2.723310 2.568140 2.939699 3.161532 2.930548 3.016511 3.881048 5.133065 3.341647 57.403887 57.408988 57.402982 57.408432 57.407437 57.392495 57.392504 57.372337 57.395687 57.381541 80.087958 80.053651 105.844721 5.744185971873D+02 PT3649.800S 2017-05-18T02:32:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O N N C C C C C C C C C C H H H H H H H H H H H H H 0.010573 -0.209154 -0.365192 -0.393979 -0.533643 -0.348773 0.228491 -0.685881 0.519208 -0.418496 -0.370860 -0.139896 -0.153225 -0.275482 0.229186 0.227772 0.219409 0.226010 0.207768 0.205883 0.226188 0.319537 0.315066 0.234878 0.233393 0.246270 0.244950 0.00000 -9.95448 -9.92125 -9.92076 -9.92065 -9.91728 -9.91504 -9.90539 -9.89221 -0.97474 -0.92133 -0.80786 -0.77771 -0.73865 -0.72296 -0.69041 -0.66528 -0.63977 -0.58205 -0.56255 -0.55189 -0.53703 -0.50445 -0.49498 -0.44994 -0.42960 -0.42451 -0.41179 -0.40496 -0.38929 -0.38686 -0.37354 -0.35980 -0.35072 -0.33723 -0.32843 -0.32346 -0.31924 -0.30783 -0.29964 -0.29530 -0.25521 -0.24931 -0.23799 -0.23713 -0.21781 -0.18640 -0.04952 -0.04240 -0.03896 -0.03318 0.03539 0.04676 0.05495 0.05881 0.06342 0.08089 0.09406 0.09881 0.10665 0.11147 0.11831 0.13083 0.14205 0.14958 0.15007 0.16480 0.16762 0.17600 0.17771 0.18605 0.20169 0.20274 0.21093 0.22501 0.22968 0.25446 0.26199 0.26614 0.27491 0.28670 0.29306 0.29628 0.31860 0.32019 0.33537 0.33999 0.34590 0.34730 0.35506 0.35727 0.36591 0.37230 0.39034 0.39215 0.39729 0.40052 0.40783 0.42305 0.42624 0.43043 0.44223 0.46412 0.46821 0.47236 0.47844 0.49666 0.50489 0.53155 0.55932 0.58520 0.60564 0.61544 0.64114 0.64385 0.66064 0.67255 0.71321 0.73405 0.76397 0.78188 0.79376 0.80498 0.83110 0.86181 0.88309 0.91025 0.93260 0.94846 0.95613 0.96969 0.97266 0.98793 1.03040 1.03753 1.05238 1.06225 1.10714 1.10836 1.15074 1.16763 1.20383 1.21280 1.31011 1.31316 1.39054 1.44114 1.49419 1.69076 7.42493 22.26882 22.39963 22.51260 22.54435 22.55998 22.61610 22.62075 22.64684 22.68002 22.76247 31.42535 31.50516 41.54745 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21346 0.78307 1.00450 1.29874 1.35746 0.24243 0.48867 0.55737 0.01074 0.02637 0.02423 1.13253 0.85918 0.97527 0.85205 1.22547 1.09927 1.05152 0.42721 0.39128 0.22951 1.15919 0.83116 0.82676 0.71617 0.97713 1.11765 0.99064 0.23548 0.37725 0.16441 1.15917 0.83113 0.82194 0.76703 0.87980 0.99658 1.20145 0.09876 0.23510 0.37783 1.17426 0.81420 0.72616 0.64789 0.86395 0.90668 0.90798 0.07790 0.19184 0.17895 1.17430 0.81433 0.72586 0.60553 0.83469 0.89509 0.92393 0.04253 0.14631 0.18556 1.17461 0.81406 0.79576 0.24363 0.85111 0.76777 0.84246 0.10000 0.15293 0.02108 1.17426 0.81438 0.72506 0.68473 0.89040 0.89803 0.91424 0.17394 0.18963 0.21497 1.17443 0.81408 0.77208 0.31719 0.83773 0.90920 0.81518 -0.09296 -0.16177 0.14573 1.17432 0.81416 0.74744 0.54327 0.89557 0.91497 0.82101 0.08389 0.18352 0.23176 1.17432 0.81416 0.74938 0.51656 0.92054 0.89001 0.82161 0.11933 0.07572 0.25068 1.17440 0.81411 0.75697 0.51212 0.92522 0.89153 0.79423 0.06583 0.01043 0.20937 1.17440 0.81409 0.75621 0.52016 0.89333 0.92767 0.78944 -0.07848 0.16991 0.19540 1.17450 0.81407 0.74494 0.65837 0.77393 0.89845 0.85977 0.00885 0.06786 0.23402 0.50630 0.25761 0.51331 0.28547 0.51365 0.28320 0.51059 0.24668 0.51020 0.27745 0.51100 0.28221 0.51054 0.26444 0.49247 0.19093 0.49267 0.19749 0.51348 0.25560 0.51331 0.24329 0.51265 0.24020 0.51276 0.24234 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 Br O N N C C C C C C C C C C H H H H H H H H H H H H H -0.007032 -0.243283 -0.395839 -0.368794 -0.489816 -0.348133 0.236598 -0.679640 0.469101 -0.409908 -0.332317 -0.154216 -0.162114 -0.234766 0.236097 0.201220 0.203149 0.242726 0.212350 0.206793 0.225025 0.316595 0.309844 0.230913 0.243400 0.247149 0.244898 0.00000 1.53846854e+00 -3.20661108e-01 -1.18144954e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9104 -0.8150 -3.0029 4.9973 -97.6024 -85.8625 -97.5295 6.2051 -7.8731 -3.4011 -3.9376 7.8023 -3.8647 6.2051 -7.8731 -3.4011 226.5530 -61.1841 -11.8604 39.0244 -32.3520 2.3297 48.8459 -15.6277 5.6049 12.0409 -7520.2135 -617.1263 -299.5388 159.1880 -78.2105 88.5892 4.0059 -76.5768 30.3239 -1321.2844 -1317.7898 -163.3741 -6.4610 -13.5202 32.6625 0 -586.2014626 4.394E-9 1.399E-5 -2.9275129,5.8008236,-2.8733108,4.6133303,-5.8534911,-2.5286188 C01 [X(C10H13Br1N2O1)] 1.5384685 -0.3206611 -1.1814495 @ -0.000001459 0.000009939 -0.000009685 0.000009297 0.000007278 -0.000011189 -0.000021775 -0.000019759 0.000018223 0.000057083 0.000034603 -0.000006548 -0.000022633 -0.000010372 0.000012642 0.000013030 -0.000001114 -0.000011772 -0.000017269 0.000028274 0.000005001 -0.000008926 -0.000009684 0.000000577 -0.000041321 -0.000002729 0.000031994 0.000022564 0.000012229 0.000005849 0.000003329 -0.000006546 -0.000008770 -0.000011912 0.000014401 -0.000001331 0.000007462 0.000008568 -0.000010072 -0.000000321 -0.000004982 -0.000002221 0.000005317 -0.000006899 -0.000007689 0.000010684 -0.000009678 -0.000001183 -0.000005586 -0.000004895 0.000012636 0.000003637 0.000003234 0.000005905 0.000006490 -0.000004960 -0.000002330 0.000002805 -0.000006685 0.000001373 0.000000931 -0.000004534 -0.000001005 0.000014144 -0.000019540 0.000005680 -0.000022977 -0.000020278 -0.000015317 -0.000006318 0.000006910 0.000009535 0.000000638 -0.000003254 -0.000010682 -0.000000566 0.000011796 0.000001732 0.000003650 -0.000001325 -0.000011353 244.02379999999988 AuxInfo=1/0/N:8,6,5,12,13,10,11,14,9,7,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrO1NNCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s2s3s5;s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s8;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000053020 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.02379999999988 0 1 AuxInfo=1/0/N:8,6,5,12,13,10,11,14,9,7,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrO1NNCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s2s3s5;s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s8;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1415.inp" -scrdir="/scratch/" chk=000053020-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 000053020 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000167 0.000047 0.072490 0.032972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.117049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.9781923569 167 383 167 51 51 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 27 27 27 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 0 244.02379999999988 AuxInfo=1/0/N:8,6,5,12,13,10,11,14,9,7,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrO1NNCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s2s3s5;s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s8;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.689939 0.000000 7.040822 2.323898 0.000000 6.209279 2.795690 1.403319 0.000000 8.838361 2.467367 2.468863 3.792618 0.000000 10.201076 3.012734 3.658617 4.853191 1.549429 0.000000 7.732915 1.263665 1.401610 2.448639 1.528107 2.553603 0.000000 11.333401 4.453815 4.937920 6.234743 2.565455 1.542376 3.922618 0.000000 4.789581 3.528874 2.440037 1.421411 4.670059 5.895271 3.353765 7.213226 0.000000 4.251167 4.426325 3.719093 2.444167 5.955524 7.060911 4.535558 8.453664 1.421346 0.000000 4.254461 4.057504 2.881563 2.483711 4.710194 6.130395 3.692253 7.256683 1.418156 2.450667 0.000000 2.931595 5.530260 4.892765 3.740593 7.022029 8.216799 5.667713 9.550968 2.457422 1.408988 2.831309 0.000000 2.930591 5.241876 4.290892 3.766671 6.003082 7.434097 5.019604 8.511152 2.454186 2.826053 1.411808 2.453303 0.000000 1.967178 5.866597 5.109550 4.242309 7.031742 8.369755 5.857548 9.566601 2.822404 2.434294 2.437535 1.411050 1.408565 0.000000 8.664145 2.839530 3.097779 4.355550 1.108357 2.175175 2.135308 2.757401 4.954021 6.253772 4.720447 7.158904 5.867755 6.983799 0.000000 9.013869 3.355725 2.534010 3.934777 1.108312 2.197736 2.189739 2.840631 4.842044 6.198362 4.790938 7.260148 6.102819 7.208432 1.780253 0.000000 10.552496 3.309678 3.693196 4.780332 2.183423 1.107609 2.835699 2.184242 5.998945 7.093863 6.433704 8.352529 7.801390 8.651854 3.090381 2.530794 0.000000 10.165096 2.673128 4.018919 5.031647 2.164779 1.105188 2.708701 2.189167 5.990317 7.032472 6.299645 8.158311 7.538009 8.371793 2.530233 3.091583 1.774388 0.000000 11.206162 4.665770 5.301048 6.603482 2.832291 2.197021 4.210395 1.106319 7.410557 8.669472 7.281240 9.655243 8.432200 9.540314 2.568125 3.217902 3.109282 2.547832 0.000000 11.546460 5.058576 5.047418 6.404992 2.837401 2.203457 4.287723 1.106545 7.407224 8.711146 7.383876 9.810675 8.654580 9.775248 3.111991 2.664052 2.558951 3.116747 1.787311 0.000000 12.284785 5.100876 5.801173 7.030298 3.527803 2.195363 4.739175 1.104877 8.078788 9.255792 8.227553 10.398959 9.497120 10.497547 3.778943 3.848515 2.524583 2.539588 1.785699 1.785705 0.000000 7.446816 3.237205 1.022431 2.072781 2.625839 3.850022 2.118472 4.933557 3.023269 4.331047 3.249030 5.446724 4.632311 5.557046 3.301488 2.237620 3.805869 4.452710 5.355810 4.815278 5.838840 0.000000 6.718619 2.676734 2.034621 1.025189 4.123812 4.906554 2.687833 6.387147 2.086713 2.623286 3.346736 4.017814 4.524668 4.778704 4.785850 4.413531 4.702825 4.941590 6.836017 6.660491 7.058050 2.785285 0.000000 5.100162 4.571202 4.050558 2.668618 6.295448 7.222257 4.810709 8.689556 2.187456 1.096391 3.446727 2.168858 3.922426 3.426161 6.731289 6.577331 7.116020 7.141391 9.008689 8.982732 9.399411 4.697465 2.438098 0.000000 5.102564 3.904054 2.564186 2.732552 3.996672 5.501755 3.279845 6.481162 2.181825 3.444364 1.093786 3.924973 2.172321 3.427578 3.914996 3.969857 5.891908 5.789707 6.457146 6.532947 7.503391 2.741503 3.688536 4.355007 0.000000 3.035652 6.349221 5.854156 4.616047 8.004238 9.129895 6.599064 10.506722 3.447907 2.173759 3.925091 1.093786 3.444860 2.181325 8.168033 8.276112 9.219830 9.011488 10.631311 10.800474 11.315139 6.430212 4.726803 2.494977 5.018729 0.000000 3.033032 5.898900 4.947540 4.654146 6.367030 7.850828 5.591674 8.780266 3.444273 3.919952 2.175000 3.444621 1.093911 2.178034 6.074063 6.409657 8.320110 7.996041 8.590667 8.877460 9.809106 5.177606 5.479305 5.016324 2.499159 4.349130 0.000000 C10H13BrN2O 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 0 244.02379999999988 AuxInfo=1/0/N:8,6,5,12,13,10,11,14,9,7,1,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1/rA:27BrO1NNCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s2s3s5;s6;s4;s9;s9;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s8;s3;s4;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7160374 0.1377290 0.1324636 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= 5995 NPrTT= 29964 LenC2= 5411 LenP2D= 17943. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 7.75D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -585.895590753897 -585.765772009125 0.129818744772 -586.092001404545 -0.326229395421 -586.140081433111 -0.048080028566 -586.194774494721 -0.054693061610 -586.200704133799 -0.005929639078 -586.201347236131 -0.000643102332 -586.201406888585 -0.000059652454 -586.201412333345 -0.000005444761 -586.201412570994 -0.000000237648 -586.201412623052 -0.000000052059 -586.201412633570 -0.000000010518 -586.201412634303 -0.000000000733 -586.201412634358 -0.000000000055 -586.201412634353 0.000000000005 -586.201412634 15 5.744187047698e+02 -2.949391806574e+03 9.937934968128e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874689. IVT= 104551 IEndB= 104551 NGot= 402653184 MDV= 304149228 LenX= 304149228 LenY= 304120898 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652743 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100778319. 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 7.04D-15 1.19D-09 XBig12= 3.37D+02 9.86D+00. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.04D-15 1.19D-09 XBig12= 8.09D+01 1.92D+00. 81 vectors produced by pass 2 Test12= 7.04D-15 1.19D-09 XBig12= 7.80D-01 1.56D-01. 81 vectors produced by pass 3 Test12= 7.04D-15 1.19D-09 XBig12= 9.65D-04 4.39D-03. 52 vectors produced by pass 4 Test12= 7.04D-15 1.19D-09 XBig12= 9.31D-08 5.45D-05. 6 vectors produced by pass 5 Test12= 7.04D-15 1.19D-09 XBig12= 9.38D-12 4.79D-07. 1 vectors produced by pass 6 Test12= 7.04D-15 1.19D-09 XBig12= 1.34D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 384 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.055 -6.952 122.702 10.457 9.151 87.956 330.017 -24.119 235.423 28.727 26.932 168.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1085.900S 2017-05-18T02:37:49.000+02:00 -18.74752 -14.07088 -14.05796 -10.01506 -9.96060 -9.95448 -9.92125 -9.92076 -9.92064 -9.91728 -9.91504 -9.90539 -9.89221 -0.97474 -0.92133 -0.80786 -0.77771 -0.73865 -0.72296 -0.69041 -0.66528 -0.63977 -0.58204 -0.56255 -0.55188 -0.53703 -0.50445 -0.49498 -0.44994 -0.42960 -0.42451 -0.41179 -0.40496 -0.38929 -0.38686 -0.37354 -0.35980 -0.35072 -0.33723 -0.32843 -0.32346 -0.31924 -0.30782 -0.29964 -0.29530 -0.25521 -0.24930 -0.23799 -0.23713 -0.21781 -0.18640 -0.04952 -0.04240 -0.03897 -0.03318 0.03539 0.04676 0.05498 0.05885 0.06344 0.08090 0.09406 0.09882 0.10666 0.11147 0.11832 0.13083 0.14205 0.14959 0.15007 0.16481 0.16762 0.17600 0.17771 0.18606 0.20170 0.20274 0.21093 0.22500 0.22967 0.25447 0.26200 0.26614 0.27490 0.28667 0.29306 0.29629 0.31859 0.32020 0.33538 0.33999 0.34589 0.34729 0.35507 0.35727 0.36591 0.37227 0.39034 0.39217 0.39727 0.40051 0.40783 0.42304 0.42623 0.43043 0.44226 0.46414 0.46822 0.47237 0.47844 0.49667 0.50490 0.53153 0.55930 0.58522 0.60564 0.61545 0.64116 0.64383 0.66065 0.67253 0.71322 0.73406 0.76397 0.78187 0.79376 0.80497 0.83110 0.86180 0.88309 0.91025 0.93261 0.94847 0.95613 0.96969 0.97267 0.98792 1.03039 1.03750 1.05238 1.06225 1.10714 1.10837 1.15073 1.16762 1.20383 1.21280 1.31011 1.31313 1.39053 1.44113 1.49418 1.69077 7.42490 22.26882 22.39964 22.51259 22.54435 22.55998 22.61610 22.62075 22.64685 22.68001 22.76247 31.42536 31.50516 41.54745 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 Br O N N C C C C C C C C C C H H H H H H H H H H H H H -0.007059 -0.243247 -0.395757 -0.368832 -0.489710 -0.348110 0.236441 -0.679657 0.469122 -0.409862 -0.332254 -0.154232 -0.162128 -0.234724 0.236060 0.201205 0.203143 0.242717 0.212358 0.206795 0.225024 0.316575 0.309851 0.230901 0.243341 0.247143 0.244897 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 Br O N N C C C C C C C C C C -0.007059 -0.243247 -0.079183 -0.058981 -0.052445 0.097751 0.236441 -0.035480 0.469122 -0.178962 -0.088913 0.092911 0.082768 -0.234724 0.00000 -1.54658362e+00 9.42165423e-02 -1.21024656e+00 2.23055246e+02 -6.95178002e+00 1.22702282e+02 1.04570039e+01 9.15096595e+00 8.79559074e+01 -17.1269 -7.3955 0.0006 0.0008 0.0008 1.7945 9.4110 32.9144 40.2228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.0672 32.9083 40.1924 50.3081 80.4430 95.3196 150.1290 200.0862 225.4726 234.2243 251.0984 279.4928 308.1566 316.1268 368.1468 407.1948 452.9182 511.7352 522.2314 528.2063 609.5995 625.3478 659.7726 697.2269 728.6609 748.9681 806.4472 818.4636 828.8914 865.1027 891.7404 936.4712 940.1547 951.8722 984.6094 1054.5783 1057.4408 1059.8812 1100.3565 1110.0174 1149.5121 1179.5562 1207.5458 1235.2096 1277.6875 1286.0166 1292.3186 1317.6097 1348.7504 1359.7552 1392.7126 1403.7488 1437.3687 1447.3846 1474.1125 1475.6023 1478.9628 1485.7539 1491.2710 1591.4561 1606.8918 1631.0069 2974.5370 2976.1429 2993.0783 3028.4267 3051.5192 3078.3176 3078.4896 3131.4141 3152.6609 3168.9149 3173.8739 3496.3363 3523.1635 3.7154 5.9674 4.5184 2.3794 2.8220 5.3851 4.6888 5.0073 4.6361 1.1514 3.5254 4.0982 4.5413 3.6087 3.2134 2.9465 2.2477 2.6288 2.3731 2.0785 2.6639 5.3482 4.5046 3.2742 2.5893 1.4801 1.3335 1.6903 3.4296 1.3393 2.0378 1.3558 4.4334 1.3571 4.5907 1.8344 2.8039 2.3400 2.0928 1.4142 2.5291 1.1066 2.0483 1.4475 1.2533 1.3898 1.7364 1.6945 1.5565 3.9203 1.2132 4.3717 1.5946 1.1012 2.4118 1.0615 1.0446 1.0812 1.4430 5.3171 6.5390 6.7281 1.0416 1.0535 1.0638 1.0974 1.1005 1.1020 1.0990 1.0894 1.0876 1.0955 1.0969 1.0763 1.0789 0.0001 0.0038 0.0043 0.0035 0.0108 0.0288 0.0623 0.1181 0.1389 0.0372 0.1310 0.1886 0.2541 0.2125 0.2566 0.2878 0.2717 0.4056 0.3813 0.3417 0.5833 1.2323 1.1553 0.9378 0.8100 0.4892 0.5110 0.6671 1.3883 0.5905 0.9547 0.7005 2.3088 0.7245 2.6222 1.2020 1.8472 1.5488 1.4930 1.0266 1.9690 0.9072 1.7597 1.3013 1.2054 1.3542 1.7086 1.7333 1.6683 4.2706 1.3865 5.0755 1.9410 1.3592 3.0878 1.3618 1.3462 1.4062 1.8908 7.9344 9.9479 10.5453 5.4297 5.4977 5.6152 5.9298 6.0379 6.1526 6.1363 6.2942 6.3693 6.4813 6.5102 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