Gaussian 09 GINC-KIMIK2027 CBGUSER 000264892 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.02599999999984 0 1 AuxInfo=1/0/N:10,8,7,16,17,13,14,15,12,9,11,1,6,3,4,5,2/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1,16.1/rA:29BrOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s2s3s9;s2;s12;s12;s6;s13s15;s14s15;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12589.inp" -scrdir="/scratch/" chk=000264892.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264892 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 16 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 15.9949146 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 4 5 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 9 11 12 11 6 6 15 8 9 18 19 10 20 21 11 22 23 24 25 13 14 16 26 17 27 16 17 28 29 1.9652 1.406 1.3868 1.1947 1.2209 1.2206 1.4728 1.5365 1.5263 1.1121 1.1113 1.5254 1.1084 1.1088 1.5136 1.1212 1.0972 1.0971 1.0964 1.4102 1.3995 1.3876 1.0899 1.3934 1.0952 1.4095 1.4052 1.097 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 4 4 5 8 8 8 9 9 18 7 7 7 10 10 20 1 1 1 7 7 11 8 8 8 23 23 24 2 2 3 2 2 13 12 12 16 12 12 17 6 6 16 13 13 15 14 14 15 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 5 15 15 9 18 19 18 19 19 10 20 21 20 21 21 7 11 22 11 22 22 23 24 25 24 25 25 3 9 9 13 14 14 16 26 26 17 27 27 16 17 17 15 28 28 15 29 29 124.8806 124.7338 117.6122 117.6539 111.4634 110.0739 109.6571 110.4145 109.7473 105.3024 111.074 110.2022 110.2071 109.7039 109.5174 106.0086 111.1709 106.1257 106.1028 111.1306 111.2089 110.876 111.0592 111.8214 111.966 107.1105 107.2129 107.4059 123.3079 104.9995 131.6888 112.0873 125.2775 122.6349 118.5192 119.8381 121.6423 118.3435 121.2487 120.4077 119.2574 119.4969 121.2457 119.5053 120.959 119.5357 119.7512 120.5773 119.6714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 12 12 11 11 4 4 5 5 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 1 1 7 7 22 22 2 2 14 14 2 2 13 13 12 12 26 26 12 12 27 27 6 6 17 17 6 6 16 16 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 11 11 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 3 9 13 14 16 17 16 17 10 20 21 10 20 21 10 20 21 1 11 22 1 11 22 1 11 22 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 29 2.8713 -177.7602 -178.9448 1.2128 0.0257 179.992 179.9761 -0.0575 178.6483 56.8582 -59.794 -58.4827 179.7272 63.075 56.9154 -64.8747 178.4731 -172.7018 69.3289 -54.7107 64.6243 -53.345 -177.3846 -51.0212 -168.9906 66.9699 179.7896 60.2001 -60.3937 -58.1301 -177.7195 61.6867 57.8294 -61.7601 177.6461 106.8846 -73.8221 -132.1325 47.1608 -7.9041 171.3893 -179.8712 -0.0809 -0.024 179.7663 179.8481 -0.0651 0.0216 -179.8917 -0.0542 179.9443 -179.8404 0.158 0.0592 -179.9513 179.9731 -0.0373 -179.8978 0.1037 0.1364 -179.8621 179.8952 -0.0945 -0.1391 179.8712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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= 7875 NPrTT= 39999 LenC2= 6805 LenP2D= 22260. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 5.20D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00397 0.00412 0.00466 0.00536 0.00731 0.01600 0.01628 0.01993 0.02053 0.02087 0.02100 0.02121 0.02137 0.02154 0.02200 0.03628 0.03665 0.04232 0.04568 0.04805 0.04877 0.05549 0.05570 0.05891 0.08100 0.08129 0.10274 0.11167 0.12022 0.12090 0.14766 0.15924 0.15998 0.16000 0.16005 0.16013 0.16023 0.16093 0.17784 0.21635 0.21931 0.22084 0.22194 0.22895 0.23846 0.24461 0.24792 0.25000 0.25023 0.25080 0.25765 0.28942 0.29730 0.29944 0.30708 0.31692 0.32345 0.32459 0.32749 0.32776 0.33931 0.33994 0.34001 0.34042 0.34097 0.34180 0.34816 0.36147 0.39755 0.41442 0.43139 0.43902 0.45081 0.45269 0.46144 0.47818 0.63868 0.69828 0.95035 1.06679 RFO step: Lambda=-7.89076363D-08. 1 2 3 0.00322945 0.00000705 0.00000000 0.00000311 0.00000041 0.00000041 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 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.88727 2.67227 2.68496 2.35235 2.44141 2.44036 2.80087 2.93475 2.88910 2.08797 2.08850 2.91789 2.09522 2.09177 2.87671 2.07965 2.08761 2.08906 2.08981 2.67611 2.67942 2.65225 2.06595 2.66257 2.05915 2.67135 2.66585 2.06462 2.06559 2.18663 2.16618 2.05744 2.05957 1.95127 1.91555 1.91071 1.90874 1.89592 1.88019 1.94338 1.91440 1.91448 1.91219 1.90914 1.86873 1.92548 1.83421 1.79769 1.98417 1.98089 1.92644 1.93780 1.93659 1.93995 1.88218 1.88256 1.88236 2.18633 1.89537 2.20138 1.96980 2.19139 2.12199 2.09011 2.07507 2.11799 2.06784 2.10832 2.10703 2.07593 2.07965 2.12761 2.07023 2.12524 2.08771 2.08858 2.11076 2.08385 0.06948 -3.08714 3.13596 -0.00470 -0.00164 3.14011 3.13902 -0.00241 3.11082 0.99127 -1.05660 -1.05117 3.11247 1.06460 1.00908 -1.11047 3.12484 -3.02735 1.20067 -1.02027 1.13071 -0.92446 3.13780 -0.91700 -2.97216 1.09009 -3.13860 1.05165 -1.04294 -1.01776 -3.11070 1.07790 1.02571 -1.06723 3.12137 1.51937 -1.63741 -2.65658 0.46982 -0.40762 2.71878 3.13979 -0.00643 -0.00270 3.13427 -3.14056 -0.00015 0.00205 -3.14072 0.00039 3.14090 -3.13646 0.00405 0.00087 3.14099 -3.13955 0.00057 -3.13888 0.00377 0.00255 -3.13799 3.13823 -0.00192 -0.00321 3.13984 0.00001 -0.00003 0.00004 -0.00010 0.00001 0.00001 -0.00012 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00005 -0.00013 0.00004 -0.00008 -0.00005 -0.00004 -0.00002 -0.00005 0.00009 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00020 0.00005 -0.00004 -0.00006 -0.00007 -0.00003 -0.00008 0.00007 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 0.00009 -0.00013 0.00005 0.00008 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00008 -0.00005 0.00001 0.00003 0.00003 -0.00005 0.00004 -0.00003 0.00000 0.00006 0.00002 0.00000 -0.00005 -0.00003 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00013 -0.00009 0.00022 -0.00011 0.00004 0.00007 -0.00001 -0.00002 0.00003 -0.00003 -0.00011 0.00014 -0.00003 -0.00005 0.00008 -0.00008 0.00006 0.00001 -0.00003 0.00003 0.00000 0.00042 0.00041 -0.00531 -0.00580 0.00014 0.00011 0.00029 0.00027 -0.00003 -0.00004 -0.00012 -0.00008 -0.00009 -0.00016 0.00001 0.00000 -0.00007 -0.00048 -0.00047 -0.00042 -0.00046 -0.00045 -0.00041 -0.00052 -0.00051 -0.00047 0.00013 0.00012 0.00012 0.00013 0.00012 0.00012 0.00016 0.00015 0.00015 0.00132 0.00131 0.00129 0.00128 0.00127 0.00126 -0.00068 -0.00050 -0.00021 -0.00003 0.00080 0.00133 0.00027 0.00080 0.00000 0.00011 -0.00019 -0.00007 -0.00012 -0.00001 -0.00065 -0.00054 0.00012 0.00000 0.00015 0.00003 -0.00005 -0.00017 -0.00009 -0.00020 0.00005 0.00007 0.00010 0.00003 0.00009 0.00009 -0.00021 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00002 0.00006 -0.00005 0.00002 0.00003 0.00003 0.00001 0.00004 -0.00006 0.00001 -0.00004 0.00000 0.00003 0.00002 0.00003 0.00003 -0.00004 0.00010 -0.00004 -0.00006 0.00007 0.00003 0.00002 -0.00004 -0.00005 -0.00003 0.00003 0.00003 -0.00001 -0.00004 0.00001 -0.00003 -0.00010 0.00002 -0.00008 0.00005 0.00000 0.00009 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00006 0.00005 -0.00011 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00055 0.00048 -0.00088 -0.00191 -0.00002 0.00005 -0.00003 0.00004 -0.00013 -0.00012 -0.00010 -0.00011 -0.00011 -0.00009 -0.00012 -0.00012 -0.00010 0.00016 0.00017 0.00000 0.00011 0.00012 -0.00005 0.00020 0.00021 0.00004 -0.00017 -0.00015 -0.00016 -0.00013 -0.00012 -0.00012 -0.00018 -0.00016 -0.00017 0.00046 0.00039 0.00038 0.00031 0.00050 0.00043 -0.00064 -0.00070 0.00033 0.00028 0.00068 0.00077 -0.00043 -0.00033 -0.00004 -0.00019 0.00001 -0.00013 0.00023 0.00009 0.00014 0.00000 -0.00007 0.00007 -0.00015 0.00000 -0.00002 0.00011 0.00005 0.00019 0.00000 -0.00006 0.00014 -0.00005 0.00004 0.00004 -0.00023 -0.00003 0.00009 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00014 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00003 0.00001 0.00002 0.00006 0.00004 0.00001 -0.00008 -0.00007 0.00005 -0.00002 0.00004 0.00002 -0.00001 -0.00004 0.00001 -0.00013 0.00002 -0.00002 0.00007 0.00000 0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00008 -0.00004 0.00011 -0.00013 0.00003 0.00010 -0.00004 0.00000 0.00003 -0.00006 -0.00007 0.00013 -0.00001 -0.00004 0.00005 -0.00005 0.00005 0.00000 -0.00001 0.00005 -0.00004 0.00097 0.00089 -0.00619 -0.00770 0.00012 0.00016 0.00026 0.00030 -0.00016 -0.00017 -0.00022 -0.00020 -0.00020 -0.00025 -0.00011 -0.00012 -0.00017 -0.00032 -0.00030 -0.00043 -0.00035 -0.00033 -0.00046 -0.00032 -0.00030 -0.00043 -0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00178 0.00170 0.00168 0.00159 0.00178 0.00169 -0.00132 -0.00120 0.00012 0.00025 0.00148 0.00210 -0.00016 0.00047 -0.00004 -0.00008 -0.00017 -0.00020 0.00011 0.00009 -0.00051 -0.00054 0.00004 0.00007 0.00000 0.00003 -0.00008 -0.00006 -0.00003 -0.00001 3.88727 2.67221 2.68509 2.35230 2.44145 2.44040 2.80064 2.93472 2.88919 2.08796 2.08850 2.91794 2.09520 2.09176 2.87657 2.07965 2.08759 2.08904 2.08978 2.67609 2.67938 2.65226 2.06594 2.66256 2.05915 2.67136 2.66586 2.06461 2.06559 2.18668 2.16615 2.05745 2.05959 1.95133 1.91559 1.91071 1.90866 1.89585 1.88024 1.94336 1.91444 1.91450 1.91219 1.90910 1.86874 1.92535 1.83423 1.79767 1.98424 1.98089 1.92649 1.93779 1.93657 1.93997 1.88220 1.88256 1.88237 2.18625 1.89533 2.20149 1.96967 2.19142 2.12209 2.09008 2.07507 2.11802 2.06778 2.10825 2.10716 2.07592 2.07961 2.12766 2.07019 2.12529 2.08771 2.08857 2.11080 2.08381 0.07045 -3.08625 3.12977 -0.01240 -0.00152 3.14027 3.13928 -0.00211 3.11065 0.99110 -1.05682 -1.05136 3.11227 1.06434 1.00896 -1.11059 3.12467 -3.02767 1.20037 -1.02069 1.13036 -0.92479 3.13734 -0.91732 -2.97247 1.08966 -3.13863 1.05162 -1.04297 -1.01777 -3.11070 1.07789 1.02569 -1.06724 3.12135 1.52115 -1.63572 -2.65490 0.47142 -0.40585 2.72047 3.13847 -0.00762 -0.00257 3.13452 -3.13908 0.00196 0.00189 -3.14026 0.00035 3.14083 -3.13663 0.00385 0.00098 3.14108 -3.14006 0.00003 -3.13884 0.00384 0.00255 -3.13796 3.13815 -0.00197 -0.00324 3.13983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000016 0.009621 0.003229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.842876e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 5 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 9 11 12 11 6 6 15 8 9 18 19 10 20 21 11 22 23 24 25 13 14 16 26 17 27 16 17 28 29 2.0571 1.4141 1.4208 1.2448 1.2919 1.2914 1.4822 1.553 1.5288 1.1049 1.1052 1.5441 1.1087 1.1069 1.5223 1.1005 1.1047 1.1055 1.1059 1.4161 1.4179 1.4035 1.0933 1.409 1.0897 1.4136 1.4107 1.0925 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 4 4 5 8 8 8 9 9 18 7 7 7 10 10 20 1 1 1 7 7 11 8 8 8 23 23 24 2 2 3 2 2 13 12 12 16 12 12 17 6 6 16 13 13 15 14 14 15 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 5 15 15 9 18 19 18 19 19 10 20 21 20 21 21 7 11 22 11 22 22 23 24 25 24 25 25 3 9 9 13 14 14 16 26 26 17 27 27 16 17 17 15 28 28 15 29 29 125.2845 124.1127 117.8825 118.0048 111.7996 109.7528 109.4755 109.3628 108.6282 107.7269 111.3476 109.6869 109.6917 109.5606 109.3857 107.0702 110.3219 105.0925 103.0 113.6846 113.4969 110.3767 111.0278 110.9586 111.1511 107.8409 107.863 107.8511 125.2672 108.5967 126.1299 112.8611 125.5575 121.5813 119.7547 118.8927 121.352 118.4783 120.798 120.7237 118.9422 119.1549 121.9029 118.6157 121.7672 119.6171 119.6667 120.9374 119.3958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 12 12 11 11 4 4 5 5 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 1 1 7 7 22 22 2 2 14 14 2 2 13 13 12 12 26 26 12 12 27 27 6 6 17 17 6 6 16 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 11 11 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 3 9 13 14 16 17 16 17 10 20 21 10 20 21 10 20 21 1 11 22 1 11 22 1 11 22 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 3.981 -176.8799 179.6772 -0.269 -0.0941 179.9148 179.8528 -0.1383 178.2367 56.7954 -60.5389 -60.2274 178.3313 60.9969 57.8158 -63.6254 179.0402 -173.4544 68.7932 -58.4569 64.7849 -52.9674 179.7824 -52.5401 -170.2925 62.4574 -179.8283 60.2553 -59.7559 -58.3135 -178.2299 61.7589 58.7688 -61.1476 178.8412 87.0534 -93.817 -152.2108 26.9189 -23.355 155.7747 179.8967 -0.3683 -0.1546 179.5804 -179.941 -0.0083 0.1172 -179.9502 0.0224 179.9605 -179.7059 0.2323 0.0499 179.9655 -179.8828 0.0328 -179.8446 0.2159 0.1462 -179.7933 179.8071 -0.1098 -0.1837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.02599999999984 AuxInfo=1/0/N:10,8,7,16,17,13,14,15,12,9,11,1,6,3,4,5,2/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1,16.1/rA:29BrOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s2s3s9;s2;s12;s12;s6;s13s15;s14s15;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.573545 0.000000 3.400973 2.291022 0.000000 9.468113 6.239631 7.477570 0.000000 9.343411 6.295653 6.861948 2.163081 0.000000 8.790312 5.607695 6.554147 1.220942 1.220635 0.000000 2.890980 3.515562 3.044000 9.640487 9.465144 8.931078 0.000000 4.293127 3.744512 3.605322 9.408388 9.323757 8.758800 1.536472 0.000000 1.965155 2.317222 2.474594 8.556313 8.502055 7.894362 1.526268 2.531085 0.000000 5.404631 5.238313 4.758874 10.720217 10.536420 10.042971 2.524478 1.525378 3.882483 0.000000 2.793790 1.405997 1.194655 7.372913 7.107243 6.598602 2.507238 3.090528 1.513638 4.470098 0.000000 4.759080 1.386838 2.859011 4.914524 4.914788 4.227965 4.784102 4.846455 3.669957 6.277648 2.475946 0.000000 5.646188 2.320112 4.233727 4.118048 4.723136 3.758244 5.749535 5.662564 4.578519 7.115751 3.668316 1.410241 0.000000 5.393339 2.474653 2.791709 4.727413 4.127256 3.764432 5.396294 5.490762 4.450311 6.786380 2.999283 1.399528 2.464995 0.000000 7.360783 4.135730 5.175281 2.307957 2.308206 1.472787 7.476377 7.356790 6.422281 8.683590 5.143163 2.755179 2.416366 2.420641 0.000000 6.908146 3.605792 5.219448 2.731555 3.575378 2.486958 7.045862 6.889309 5.909386 8.290158 4.863270 2.404781 1.387636 2.827809 1.409511 0.000000 6.707702 3.708592 4.145319 3.573360 2.734902 2.486322 6.765957 6.752986 5.814613 8.014272 4.386101 2.398307 2.821839 1.393396 1.405225 2.452789 0.000000 3.113239 3.984736 2.801437 9.959348 9.541768 9.140735 1.112114 2.184154 2.179545 2.765332 2.715420 5.118908 6.260018 5.457773 7.714949 7.477723 6.827490 0.000000 2.976655 4.382984 4.056529 10.577325 10.492330 9.915368 1.111268 2.178162 2.170378 2.745993 3.460646 5.718571 6.586609 6.418971 8.450025 7.927268 7.793306 1.767493 0.000000 4.554244 3.757527 4.245149 9.264304 9.434915 8.745515 2.182998 1.108387 2.760994 2.166883 3.475903 4.875789 5.434857 5.750210 7.353228 6.691747 6.952375 3.104921 2.551642 0.000000 4.657922 3.312161 3.083397 8.577524 8.387426 7.880868 2.183406 1.108846 2.784497 2.164832 2.756347 4.183813 5.062886 4.676303 6.520644 6.180288 5.872381 2.546574 3.100720 1.770862 0.000000 2.518137 2.303997 3.327608 8.356442 8.585807 7.839884 2.196495 2.762371 1.121155 4.182115 2.181180 3.671855 4.252926 4.734441 6.379013 5.636791 6.009918 3.120369 2.579700 2.522703 3.093357 0.000000 6.363726 5.719329 5.420845 10.762308 10.638022 10.136195 3.485869 2.175647 4.698610 1.097207 5.137618 6.626787 7.348887 7.131310 8.843199 8.440587 8.256104 3.775791 3.761117 2.503686 2.499139 4.857166 0.000000 5.574843 5.591706 4.645521 11.021295 10.621826 10.245617 2.796406 2.185043 4.220620 1.097065 4.625974 6.560425 7.553113 6.860702 8.907799 8.676789 8.087926 2.580130 3.106617 3.093803 2.535543 4.762598 1.765139 0.000000 5.493756 5.870074 5.488230 11.566128 11.468681 10.926758 2.799833 2.186356 4.209696 1.096437 5.090987 7.024971 7.810574 7.635497 9.536471 9.051076 8.905103 3.134826 2.563657 2.539445 3.093124 4.418369 1.765797 1.767872 0.000000 5.537508 2.497214 4.708643 4.806812 5.699187 4.652096 5.655773 5.543842 4.463342 7.014582 3.899717 2.169386 1.089922 3.441040 3.418186 2.168026 3.911273 6.333734 6.361576 5.120841 5.115325 3.885080 7.238670 7.589046 7.596478 0.000000 5.104993 2.775549 2.125280 5.697626 4.801302 4.649052 5.036604 5.258063 4.260964 6.439686 2.749001 2.179101 3.457478 1.095223 3.417855 3.922993 2.164698 4.886149 6.082379 5.720312 4.446589 4.794324 6.867356 6.351895 7.302343 4.342362 0.000000 7.716177 4.486175 6.261623 2.416935 3.901527 2.690473 7.887182 7.666401 6.734290 9.063869 5.814606 3.412313 2.166828 3.924508 2.171326 1.097013 3.438870 8.403706 8.712248 7.345053 7.004198 6.324507 9.153102 9.530674 9.786888 2.523791 5.019728 0.000000 7.394528 4.629969 4.627568 3.904573 2.424685 2.693729 7.438825 7.446432 6.584333 8.611659 5.097825 3.403139 3.919006 2.168324 2.169277 3.440894 1.097419 7.358462 8.493160 7.758484 6.516977 6.902433 8.848346 8.564228 9.544580 5.008588 2.506001 4.333399 0.000000 0.6840249 0.1338982 0.1221903 -10.07070 -10.00705 -9.98750 -9.97527 -9.94598 -9.94568 -9.94196 -9.93805 -9.92476 -9.91590 -9.89568 -1.17568 -1.07535 -1.00498 -1.00438 -0.83360 -0.80478 -0.75885 -0.73773 -0.72418 -0.69802 -0.66433 -0.61588 -0.60133 -0.56989 -0.54891 -0.53647 -0.50620 -0.50051 -0.49705 -0.47260 -0.46405 -0.44871 -0.43780 -0.42710 -0.42131 -0.41618 -0.41348 -0.40441 -0.40222 -0.37590 -0.36749 -0.35036 -0.34665 -0.33908 -0.33414 -0.32897 -0.31294 -0.30522 -0.28030 -0.27728 -0.26759 -0.26388 -0.25991 -0.25808 -0.25049 -0.24504 -0.12906 -0.10003 -0.07171 -0.04495 -0.02267 0.02928 0.03185 0.04497 0.05466 0.07302 0.07912 0.08530 0.08908 0.10428 0.11508 0.12620 0.12906 0.13232 0.13772 0.13942 0.14314 0.15448 0.16291 0.17375 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-0.84694 -0.89425 0.98258 -0.06534 0.10289 0.00563 0.07362 0.62636 -0.28292 0.15548 -0.46936 -1.45531 -0.29671 0.41505 0.66972 0.12029 0.01174 -0.59938 0.47709 -0.45227 -0.20220 1.24418 1.30795 0.84005 0.14156 0.68968 0.35017 -0.13978 -2.14049 0.56995 -0.41195 -0.19874 -2.46870 -1.02594 -1.60062 0.74462 0.09443 -2.64292 -0.12858 0.64512 -0.81044 0.12027 -0.05257 -0.09169 -0.00008 0.07619 0.06997 0.14442 -0.00501 -0.05523 0.01001 0.00044 -0.02015 0.06407 -0.05170 0.01604 -0.02388 -0.06645 -0.00414 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 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 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 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 1.21464 0.77350 1.34146 1.12547 1.18871 0.51647 0.32596 0.36914 0.02691 0.02817 0.02388 1.13229 0.85933 0.94668 0.88419 1.02077 1.23396 1.20687 0.17447 0.43888 0.37175 1.13245 0.85918 0.97735 0.83036 1.29191 1.03838 1.08556 0.39667 0.28722 0.24927 1.13260 0.85894 0.98185 0.90681 1.27441 1.06799 1.00785 0.37450 0.33483 0.24779 1.13260 0.85893 0.98201 0.90683 1.28458 1.01790 1.04764 0.37985 0.30458 0.27014 1.15949 0.83052 0.90106 0.55740 1.03308 0.98087 0.97255 0.19108 0.22535 0.11183 1.17429 0.81421 0.72577 0.61485 0.87935 0.86903 0.91624 0.13007 0.04908 0.13912 1.17427 0.81429 0.72540 0.60377 0.89995 0.87745 0.88839 0.14201 0.09158 0.13586 1.17444 0.81393 0.71828 0.85135 0.87990 0.82393 0.87375 0.13077 0.11795 0.28725 1.17422 0.81436 0.72570 0.68183 0.89230 0.90035 0.92930 0.16762 0.17936 0.23047 1.17459 0.81386 0.80643 0.22664 0.87899 0.78484 0.80392 0.00976 0.11046 0.09589 1.17444 0.81396 0.78076 0.29184 0.75432 0.85730 0.93563 -0.05684 0.10885 -0.03337 1.17433 0.81406 0.75145 0.56006 0.92802 0.82416 0.88644 0.06412 0.21354 0.16220 1.17431 0.81408 0.75041 0.54443 0.92922 0.81644 0.90297 -0.01154 0.19236 0.16209 1.17435 0.81399 0.76757 0.35851 0.78459 0.87939 0.92841 -0.03187 0.09677 -0.11634 1.17437 0.81406 0.75591 0.54659 0.93374 0.79526 0.89434 0.09318 0.17636 0.14676 1.17437 0.81400 0.75422 0.57735 0.93230 0.80007 0.88785 0.09642 0.18894 0.13123 0.50673 0.24833 0.50873 0.25675 0.51335 0.28328 0.51443 0.26842 0.50000 0.17375 0.51365 0.25960 0.51327 0.26522 0.51376 0.26975 0.51106 0.21640 0.50216 0.18915 0.50545 0.20631 0.50483 0.20784 5.3865 0.3392 1.9486 5.7382 -131.0386 -109.0003 -109.5528 6.8998 7.7074 -1.7720 -14.5080 7.5302 6.9778 6.8998 7.7074 -1.7720 107.3087 32.2252 87.6418 -48.1725 13.3635 28.6355 -51.3085 3.9261 29.7715 -2.1860 -8799.3492 -1046.0348 -829.0008 199.6400 500.7963 43.3948 -125.6006 390.2625 -141.4538 -1478.8348 -1488.2939 -287.9067 -21.6005 113.1609 1.6874 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 0 290.02599999999984 AuxInfo=1/0/N:10,8,7,16,17,13,14,15,12,9,11,1,6,3,4,5,2/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1,16.1/rA:29BrOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s2s3s9;s2;s12;s12;s6;s13s15;s14s15;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.429524 0.000000 3.607741 2.362626 0.000000 9.310470 6.357777 7.671349 0.000000 9.300460 6.416103 7.018313 2.282128 0.000000 8.646288 5.679214 6.685852 1.291937 1.291383 0.000000 2.958591 3.710960 2.949565 9.988153 9.718780 9.188520 0.000000 4.390827 4.128558 3.415600 10.061466 9.776444 9.269264 1.553004 0.000000 2.057054 2.385382 2.470126 8.741102 8.665660 8.023428 1.528844 2.551986 0.000000 5.501696 5.639851 4.583088 11.477738 11.054546 10.636218 2.557702 1.544080 3.919424 0.000000 2.859990 1.414104 1.244812 7.506409 7.231028 6.680760 2.554313 3.154494 1.522288 4.562317 0.000000 4.621956 1.420817 2.958005 5.002804 5.002531 4.265522 5.001385 5.275749 3.764115 6.744236 2.517849 0.000000 5.405440 2.363798 4.340127 4.174823 4.801356 3.775390 6.051484 6.277712 4.702393 7.792251 3.717484 1.416137 0.000000 5.377424 2.524309 2.898564 4.815488 4.185991 3.788586 5.547374 5.762322 4.540285 7.091390 3.062189 1.417887 2.473657 0.000000 7.215898 4.197840 5.299996 2.378421 2.379476 1.482157 7.724293 7.850145 6.542553 9.247647 5.215753 2.783370 2.422514 2.437806 0.000000 6.688805 3.672819 5.352513 2.772062 3.652206 2.494583 7.358146 7.516528 6.049114 8.998069 4.938317 2.438869 1.403509 2.855261 1.413616 0.000000 6.665417 3.773033 4.266627 3.650812 2.777298 2.494822 6.950323 7.092674 5.923218 8.400475 4.463831 2.429152 2.831547 1.408973 1.410709 2.469050 0.000000 3.147113 4.105786 2.701726 10.207638 9.708202 9.306026 1.104906 2.189172 2.162938 2.803044 2.750102 5.255526 6.454587 5.548391 7.873341 7.684621 6.942352 0.000000 3.016804 4.512932 3.988695 10.861547 10.704776 10.119459 1.105189 2.185805 2.153659 2.779512 3.483579 5.877154 6.818112 6.534907 8.643001 8.172021 7.938424 1.784903 0.000000 4.654943 4.164755 4.064759 9.989975 9.940441 9.316424 2.191177 1.108740 2.775456 2.181707 3.516870 5.341451 6.133152 6.039210 7.901779 7.399349 7.321988 3.103400 2.544803 0.000000 4.754512 3.761134 2.840808 9.318296 8.897999 8.468022 2.189882 1.106916 2.804406 2.178091 2.826712 4.692055 5.770739 4.994979 7.094511 6.901770 6.268148 2.530584 3.099659 1.781878 0.000000 2.541862 2.423763 3.306587 8.629980 8.824879 8.050696 2.211355 2.837045 1.100503 4.264849 2.166819 3.830492 4.478721 4.865678 6.577608 5.873990 6.172657 3.107505 2.554067 2.608115 3.177908 0.000000 6.472857 6.185315 5.221888 11.698388 11.273798 10.875445 3.523857 2.197434 4.740701 1.104717 5.233778 7.183634 8.172996 7.492778 9.539866 9.312699 8.723830 3.817034 3.796961 2.523277 2.522576 4.956377 0.000000 5.649739 5.949048 4.468763 11.708695 11.083059 10.777040 2.819658 2.197138 4.247913 1.105485 4.717293 6.976378 8.150350 7.132583 9.412471 9.307593 8.433244 2.612644 3.139098 3.106881 2.537235 4.827441 1.786286 0.000000 5.564687 6.217713 5.335803 12.259146 11.945341 11.464722 2.818763 2.199870 4.230181 1.105879 5.164814 7.435664 8.418168 7.906533 10.043486 9.690432 9.251641 3.168143 2.585705 2.547862 3.105793 4.474908 1.786855 1.787341 0.000000 5.219109 2.521063 4.801487 4.855843 5.783768 4.672762 5.995050 6.249861 4.586471 7.789325 3.932478 2.167197 1.093256 3.450656 3.427505 2.182137 3.924292 6.552024 6.624458 5.944907 5.907545 4.131626 8.184141 8.266171 8.299628 0.000000 5.203362 2.810653 2.220433 5.784241 4.847214 4.669978 5.103765 5.339510 4.326828 6.539384 2.808250 2.186293 3.460400 1.089655 3.431158 3.944877 2.177455 4.919572 6.138967 5.803468 4.528947 4.871911 6.975278 6.436050 7.395501 4.345682 0.000000 7.444682 4.549306 6.390685 2.428505 3.975420 2.693290 8.229542 8.369381 6.878294 9.868020 5.884947 3.442209 2.185881 3.947417 2.172211 1.092547 3.449125 8.629668 8.983774 8.149734 7.802382 6.579507 10.153779 10.244457 10.519653 2.547525 5.037072 0.000000 7.410514 4.692967 4.746456 3.973288 2.431742 2.691122 7.584091 7.694608 6.685569 8.897275 5.179352 3.431608 3.924219 2.182551 2.167634 3.448497 1.093065 7.446553 8.610717 8.027878 6.800954 7.045219 9.191596 8.817993 9.803771 5.017154 2.527622 4.333681 0.000000 0.6711642 0.1309335 0.1179578 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= 186 186 186 186 186 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 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= 7875 NPrTT= 39999 LenC2= 6720 LenP2D= 21891. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 5.61D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 185 185 185 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -793.877303729212 -793.811968228864 0.065335500348 -794.211213561259 -0.399245332394 -794.132127351339 0.079086209920 -794.275285391217 -0.143158039878 -794.321699570286 -0.046414179070 -794.322524384392 -0.000824814105 -794.326313897261 -0.003789512870 -794.326460242539 -0.000146345278 -794.326468584085 -0.000008341546 -794.326469089663 -0.000000505578 -794.326469170545 -0.000000080882 -794.326469176941 -0.000000006396 -794.326469177376 -0.000000000435 -794.326469177430 -0.000000000054 -794.326469177446 -0.000000000015 -794.326469177 16 7.828898379223e+02 -4.081808846985e+03 1.388870324562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505298. IVT= 135023 IEndB= 135023 NGot= 939524096 MDV= 756783469 LenX= 756783469 LenY= 756745003 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.11922679e+00 1.33433188e-01 7.66632658e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 8 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 0.005573198 -0.018097137 -0.013649700 0.008328984 -0.008432784 0.009450917 -0.003689039 0.044109474 -0.060928082 -0.043623796 -0.039462523 0.076637562 -0.041215532 0.050491937 -0.071341240 0.067110964 -0.008704118 -0.004146677 0.010792907 0.000026229 -0.006128797 -0.005456940 -0.000291744 0.002994421 0.006481628 0.009722626 0.015512072 0.002103634 0.006356546 0.002679744 0.008676429 -0.041549183 0.057380508 -0.001912503 -0.004102765 0.008169737 0.001708426 0.000518528 -0.001305788 0.004245618 0.007211793 -0.013538237 0.013331486 -0.001606027 -0.001100715 -0.014686253 -0.003251625 0.009446773 -0.014148538 0.004993071 -0.004470412 -0.002918975 -0.001761497 0.002542342 -0.003625434 -0.000239595 0.001667503 0.000396086 -0.000997002 -0.000179099 0.000227225 0.000210099 -0.000501197 -0.001396920 0.005728279 -0.013078936 -0.000749941 0.003646896 0.003900498 -0.000390823 0.001973056 -0.005463761 0.004949288 -0.003823480 0.000917660 0.001858551 -0.000652059 0.000508205 -0.002812335 -0.001777253 0.003962881 0.000309220 0.001356856 -0.002343874 0.000533386 -0.001596600 0.002405694 0.076637562 0.020597247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.349260145020 -794.349348551869 -0.000088406849 -794.349348983671 -0.000000431802 -794.349348798021 0.000000185650 -794.349349102033 -0.000000304012 -794.349349219948 -0.000000117915 -794.349349222387 -0.000000002439 -794.349349222465 -0.000000000078 -794.349349222517 -0.000000000052 -794.349349222498 0.000000000019 -794.349349222 10 7.818553119511e+02 -4.037324588482e+03 1.367369400681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505298. IVT= 135023 IEndB= 135023 NGot= 939524096 MDV= 756783469 LenX= 756783469 LenY= 756745003 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= 19110 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.856927 -18.805852 -18.805714 -18.805672 -14.216953 -10.075862 -10.016169 -9.994695 -9.986249 -9.953102 -9.952441 -9.949660 -9.946815 -9.925524 -9.916766 -9.898657 -1.114981 -1.055504 -0.986426 -0.959690 -0.832406 -0.792745 -0.756850 -0.731623 -0.724605 -0.694981 -0.665405 -0.619456 -0.603017 -0.572413 -0.549410 -0.538178 -0.500798 -0.495592 -0.474545 -0.473365 -0.452960 -0.447447 -0.435387 -0.431143 -0.420566 -0.417385 -0.412116 -0.402846 -0.398201 -0.371663 -0.363388 -0.352803 -0.346935 -0.340902 -0.331190 -0.325397 -0.310605 -0.305826 -0.276569 -0.275771 -0.268096 -0.262585 -0.261463 -0.257700 -0.254248 -0.243831 -0.146137 -0.120750 -0.078721 -0.058245 -0.034960 0.023895 0.032123 0.039443 0.045499 0.056054 0.068695 0.080387 0.086478 0.098420 0.106001 0.118853 0.124460 0.129628 0.134327 0.139678 0.143877 0.148076 0.150896 0.157297 0.164635 0.174482 0.178986 0.187805 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22.046843 15.957359 15.957231 15.957878 15.954601 15.954406 15.954244 15.954122 15.954195 15.957254 15.958802 15.957639 2.496208 2.515009 2.806123 2.817992 1.602663 1.174403 1.813873 1.060897 1.642871 1.582900 1.659891 1.873168 1.504425 1.810860 1.394287 1.374970 2.278733 1.433722 1.698930 1.787028 1.461073 2.168963 1.743814 1.663918 1.276997 1.249987 1.342884 1.462474 1.245225 1.365656 1.608598 1.368896 1.164743 1.803059 1.819262 1.284528 1.195130 1.083085 1.928920 1.853574 1.670851 2.160153 1.058990 1.462660 1.537308 2.588885 2.379049 1.918752 1.418278 1.842230 2.006931 1.764734 0.433509 1.241628 0.754898 2.477036 1.904737 1.173274 1.232533 1.893652 1.073581 1.948516 1.367956 1.080544 1.555016 1.424701 1.280363 1.677467 1.998299 1.791737 1.055921 1.240156 1.508349 1.373973 1.887682 1.754258 1.760659 1.830664 1.400370 1.908978 1.423743 1.422012 1.344150 1.380331 1.327655 1.383639 1.501110 1.764751 1.579129 1.552653 1.630681 1.675120 1.533494 1.536123 1.553970 1.888671 2.194189 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.85693 -18.80585 -18.80571 -18.80567 -14.21695 -10.07586 -10.01617 -9.99470 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191 192 193 194 195 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 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 1.21665 0.76989 1.35622 1.06417 1.21737 0.54538 0.30608 0.41590 0.02724 0.02683 0.02481 1.13233 0.85932 0.94788 0.89599 0.99709 1.23034 1.21069 0.17132 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0.36366 0.77349 0.89634 0.90621 -0.06884 0.01201 -0.02209 1.17439 0.81407 0.75687 0.55363 0.93314 0.83083 0.84982 0.10206 0.15627 0.15740 1.17439 0.81402 0.75532 0.57976 0.92461 0.83816 0.84856 0.08537 0.17007 0.15550 0.50810 0.24766 0.51052 0.25877 0.51337 0.28771 0.51371 0.26170 0.50774 0.16780 0.51047 0.26532 0.50998 0.26978 0.51032 0.27744 0.50923 0.21895 0.50440 0.18436 0.50575 0.20142 0.50539 0.20403 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 O 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 0.029446 -0.269584 -0.190700 -0.207385 -0.205014 0.024326 -0.304717 -0.360207 -0.623344 -0.683070 0.303304 0.377631 -0.368952 -0.275983 0.382407 -0.328466 -0.345748 0.244237 0.230714 0.198922 0.224590 0.324463 0.224203 0.220234 0.212235 0.271814 0.311236 0.292828 0.290581 0.00000 2.20219472e+00 1.41163306e-01 8.14502050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5974 0.3588 2.0703 5.9788 -133.5555 -109.3844 -108.8584 6.6047 5.9160 -1.8124 -16.2894 7.8817 8.4077 6.6047 5.9160 -1.8124 173.1477 36.0931 64.3136 -41.9826 22.4105 30.3643 -41.7666 6.0536 24.4259 -0.9291 -9537.3376 -1175.9402 -595.2784 33.7191 344.2223 -83.2682 -60.5832 258.3039 -76.6764 -1604.3884 -1509.4252 -271.7358 8.0652 76.9946 -37.0421 0 -794.3493492 3.599E-9 3.251E-5 -12.1107635,5.8598371,6.2509264,4.9104439,4.3983931,-1.3474579 C01 [X(C11H12Br1N1O4)] 2.2021947 0.1411633 0.8145021 @ 0.000013023 -0.000006927 0.000003728 0.000060327 0.000060353 0.000052470 -0.000007444 -0.000082343 0.000060547 -0.000010418 -0.000004904 0.000001987 -0.000009941 -0.000002361 -0.000016393 0.000138309 -0.000002030 0.000006856 0.000008228 0.000026915 0.000021636 -0.000006735 -0.000011701 -0.000010370 -0.000065616 -0.000002879 -0.000007284 0.000016763 0.000007056 -0.000009817 0.000021746 0.000028066 -0.000058053 -0.000089327 -0.000014910 -0.000067929 0.000019800 -0.000012113 0.000006299 0.000000788 0.000017489 0.000029326 -0.000147033 0.000007720 0.000000262 0.000020522 0.000003289 0.000009509 0.000041649 -0.000007831 -0.000004624 -0.000000003 -0.000009048 -0.000001544 0.000002866 -0.000001503 0.000006144 -0.000000637 0.000011899 -0.000003871 0.000005536 0.000000703 -0.000006057 0.000005874 -0.000002778 0.000012499 -0.000000906 0.000000295 -0.000016099 -0.000000853 -0.000005954 0.000001138 -0.000009648 0.000011843 -0.000003711 -0.000003298 0.000010573 0.000004231 0.000007347 -0.000017806 -0.000010423 -0.000003677 0.000006784 0.000003248 -0.000007242 -0.000007894 -0.000003705 290.02599999999984 AuxInfo=1/0/N:10,8,7,16,17,13,14,15,12,9,11,1,6,3,4,5,2/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1,16.1/rA:29BrOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s2s3s9;s2;s12;s12;s6;s13s15;s14s15;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000264892 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12BrNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.02599999999984 0 1 AuxInfo=1/0/N:10,8,7,16,17,13,14,15,12,9,11,1,6,3,4,5,2/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1,16.1/rA:29BrOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s2s3s9;s2;s12;s12;s6;s13s15;s14s15;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5685.inp" -scrdir="/scratch/" chk=000264892-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 000264892 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 16 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 15.9949146 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| 0.000190 0.000052 0.046698 0.015427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.952322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.7505328016 195 451 195 62 62 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 0 290.02599999999984 AuxInfo=1/0/N:10,8,7,16,17,13,14,15,12,9,11,1,6,3,4,5,2/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1,16.1/rA:29BrOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s2s3s9;s2;s12;s12;s6;s13s15;s14s15;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.429524 0.000000 3.607742 2.362626 0.000000 9.310469 6.357777 7.671349 0.000000 9.300461 6.416103 7.018313 2.282128 0.000000 8.646288 5.679215 6.685852 1.291936 1.291383 0.000000 2.958591 3.710960 2.949565 9.988153 9.718781 9.188521 0.000000 4.390827 4.128558 3.415600 10.061466 9.776444 9.269264 1.553003 0.000000 2.057054 2.385382 2.470126 8.741102 8.665661 8.023428 1.528844 2.551986 0.000000 5.501696 5.639850 4.583088 11.477737 11.054546 10.636218 2.557702 1.544079 3.919424 0.000000 2.859989 1.414104 1.244812 7.506410 7.231029 6.680760 2.554313 3.154494 1.522287 4.562317 0.000000 4.621956 1.420818 2.958005 5.002804 5.002531 4.265522 5.001385 5.275749 3.764115 6.744235 2.517850 0.000000 5.405440 2.363798 4.340126 4.174823 4.801356 3.775390 6.051484 6.277712 4.702393 7.792251 3.717484 1.416137 0.000000 5.377423 2.524309 2.898563 4.815488 4.185992 3.788586 5.547373 5.762323 4.540285 7.091390 3.062190 1.417886 2.473656 0.000000 7.215898 4.197841 5.299996 2.378420 2.379477 1.482157 7.724293 7.850145 6.542554 9.247647 5.215753 2.783370 2.422514 2.437806 0.000000 6.688804 3.672819 5.352512 2.772062 3.652206 2.494583 7.358145 7.516527 6.049114 8.998068 4.938317 2.438869 1.403509 2.855261 1.413616 0.000000 6.665417 3.773034 4.266627 3.650811 2.777298 2.494822 6.950323 7.092674 5.923219 8.400475 4.463832 2.429152 2.831547 1.408974 1.410709 2.469050 0.000000 3.147112 4.105786 2.701726 10.207638 9.708202 9.306026 1.104905 2.189172 2.162938 2.803045 2.750101 5.255526 6.454586 5.548390 7.873341 7.684620 6.942352 0.000000 3.016804 4.512931 3.988695 10.861546 10.704776 10.119459 1.105188 2.185805 2.153658 2.779512 3.483578 5.877154 6.818111 6.534906 8.643001 8.172021 7.938424 1.784902 0.000000 4.654943 4.164756 4.064760 9.989975 9.940442 9.316424 2.191178 1.108740 2.775456 2.181706 3.516871 5.341451 6.133152 6.039211 7.901780 7.399349 7.321989 3.103400 2.544803 0.000000 4.754511 3.761134 2.840808 9.318297 8.898000 8.468023 2.189881 1.106916 2.804406 2.178090 2.826712 4.692055 5.770739 4.994980 7.094511 6.901769 6.268148 2.530584 3.099658 1.781878 0.000000 2.541862 2.423763 3.306587 8.629980 8.824880 8.050697 2.211355 2.837045 1.100502 4.264849 2.166818 3.830492 4.478721 4.865677 6.577608 5.873990 6.172657 3.107505 2.554067 2.608116 3.177907 0.000000 6.472857 6.185316 5.221888 11.698388 11.273798 10.875446 3.523857 2.197435 4.740701 1.104717 5.233778 7.183635 8.172996 7.492779 9.539866 9.312699 8.723831 3.817035 3.796961 2.523277 2.522576 4.956377 0.000000 5.649739 5.949048 4.468763 11.708695 11.083060 10.777040 2.819657 2.197138 4.247913 1.105485 4.717293 6.976378 8.150350 7.132583 9.412472 9.307592 8.433244 2.612645 3.139098 3.106881 2.537234 4.827440 1.786287 0.000000 5.564688 6.217713 5.335804 12.259147 11.945342 11.464722 2.818763 2.199870 4.230181 1.105879 5.164814 7.435664 8.418169 7.906533 10.043486 9.690432 9.251642 3.168144 2.585706 2.547862 3.105793 4.474908 1.786855 1.787341 0.000000 5.219109 2.521063 4.801487 4.855842 5.783767 4.672762 5.995050 6.249861 4.586471 7.789325 3.932478 2.167197 1.093255 3.450655 3.427504 2.182136 3.924291 6.552024 6.624458 5.944907 5.907545 4.131626 8.184142 8.266171 8.299629 0.000000 5.203362 2.810653 2.220432 5.784241 4.847215 4.669978 5.103764 5.339510 4.326828 6.539384 2.808250 2.186293 3.460400 1.089656 3.431159 3.944877 2.177456 4.919571 6.138966 5.803469 4.528947 4.871911 6.975278 6.436050 7.395501 4.345682 0.000000 7.444682 4.549307 6.390685 2.428505 3.975420 2.693291 8.229542 8.369381 6.878294 9.868020 5.884948 3.442209 2.185881 3.947417 2.172211 1.092548 3.449125 8.629667 8.983774 8.149735 7.802382 6.579507 10.153779 10.244457 10.519653 2.547524 5.037072 0.000000 7.410514 4.692967 4.746456 3.973288 2.431743 2.691122 7.584091 7.694608 6.685569 8.897275 5.179352 3.431608 3.924219 2.182551 2.167634 3.448497 1.093065 7.446552 8.610717 8.027879 6.800955 7.045219 9.191596 8.817993 9.803771 5.017153 2.527622 4.333681 0.000000 C11H12BrNO4 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 0 290.02599999999984 AuxInfo=1/0/N:10,8,7,16,17,13,14,15,12,9,11,1,6,3,4,5,2/E:(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.1,15.1,16.1/rA:29BrOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s7;s1s7;s8;s2s3s9;s2;s12;s12;s6;s13s15;s14s15;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6711642 0.1309335 0.1179578 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= 7875 NPrTT= 39999 LenC2= 6720 LenP2D= 21891. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 5.61D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 184 184 185 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -793.877195790639 -793.677710668810 0.199485121829 -794.184599660073 -0.506888991262 -794.040527113873 0.144072546199 -794.294787798579 -0.254260684706 -794.319686640554 -0.024898841975 -794.334968228115 -0.015281587561 -794.348207453770 -0.013239225655 -794.349278194740 -0.001070740970 -794.349306582649 -0.000028387909 -794.349313424032 -0.000006841383 -794.349314380338 -0.000000956306 -794.349314424808 -0.000000044470 -794.349314427747 -0.000000002939 -794.349314428282 -0.000000000535 -794.349314428298 -0.000000000016 -794.349314428320 -0.000000000022 -794.349314428 17 7.818554800997e+02 -4.037324817150e+03 1.367369489820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=186505618. IVT= 135343 IEndB= 135343 NGot= 402653184 MDV= 219912237 LenX= 219912237 LenY= 219873771 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= 19110 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= 402652695 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=186379094. 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= 19110 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= 9.16D-15 1.11D-09 XBig12= 5.72D+02 1.83D+01. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.16D-15 1.11D-09 XBig12= 1.69D+02 3.16D+00. 87 vectors produced by pass 2 Test12= 9.16D-15 1.11D-09 XBig12= 8.22D-01 9.74D-02. 87 vectors produced by pass 3 Test12= 9.16D-15 1.11D-09 XBig12= 7.84D-04 3.37D-03. 65 vectors produced by pass 4 Test12= 9.16D-15 1.11D-09 XBig12= 1.32D-07 4.36D-05. 13 vectors produced by pass 5 Test12= 9.16D-15 1.11D-09 XBig12= 1.19D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.11D-09 XBig12= 2.55D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.26D-14 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.425 -1.141 134.525 -3.512 -17.066 127.496 408.142 -8.137 246.251 -13.526 -85.220 313.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1493.600S Mon Mar 5 20:38:53 2018 -18.85693 -18.80586 -18.80572 -18.80568 -14.21695 -10.07587 -10.01617 -9.99469 -9.98624 -9.95310 -9.95244 -9.94966 -9.94681 -9.92552 -9.91676 -9.89865 -1.11498 -1.05550 -0.98643 -0.95969 -0.83241 -0.79274 -0.75685 -0.73162 -0.72460 -0.69498 -0.66540 -0.61946 -0.60302 -0.57241 -0.54941 -0.53818 -0.50080 -0.49559 -0.47454 -0.47336 -0.45296 -0.44745 -0.43539 -0.43114 -0.42056 -0.41738 -0.41211 -0.40284 -0.39819 -0.37166 -0.36339 -0.35280 -0.34694 -0.34090 -0.33119 -0.32540 -0.31060 -0.30583 -0.27657 -0.27577 -0.26810 -0.26259 -0.26146 -0.25770 -0.25425 -0.24383 -0.14614 -0.12075 -0.07872 -0.05824 -0.03496 0.02388 0.03210 0.03945 0.04550 0.05606 0.06870 0.08039 0.08648 0.09842 0.10601 0.11886 0.12446 0.12966 0.13433 0.13968 0.14387 0.14808 0.15088 0.15729 0.16464 0.17448 0.17897 0.18780 0.20271 0.20708 0.21650 0.23006 0.23539 0.24252 0.25165 0.25375 0.26656 0.28148 0.28575 0.29173 0.29955 0.30454 0.30631 0.31680 0.31866 0.33181 0.33605 0.34277 0.34889 0.35415 0.36612 0.36783 0.37098 0.38598 0.39156 0.40115 0.41289 0.41884 0.42986 0.43861 0.44385 0.44930 0.45874 0.46468 0.46704 0.48611 0.50350 0.52777 0.53028 0.55132 0.56807 0.57776 0.58924 0.60225 0.62323 0.65247 0.66093 0.66924 0.69165 0.69499 0.72440 0.73643 0.75803 0.79116 0.82005 0.84315 0.86290 0.87418 0.88211 0.89271 0.90106 0.92796 0.93143 0.96334 0.97192 1.01416 1.01774 1.02088 1.04004 1.05913 1.08306 1.10191 1.12893 1.16194 1.18711 1.20152 1.24536 1.25399 1.32510 1.36296 1.38966 1.43501 1.53397 1.66664 1.70658 1.73834 6.87014 22.23037 22.35470 22.48766 22.50153 22.53395 22.56991 22.57980 22.61877 22.64151 22.66993 22.73017 31.33740 41.44100 41.48213 41.50763 41.54896 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 O 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 0.029434 -0.269523 -0.190623 -0.207380 -0.205011 0.024292 -0.304653 -0.360127 -0.623253 -0.683022 0.303108 0.377568 -0.368941 -0.275933 0.382463 -0.328586 -0.345621 0.244200 0.230677 0.198881 0.224558 0.324438 0.224190 0.220205 0.212211 0.271800 0.311245 0.292857 0.290548 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 O O O O N C C C C C C C C C C C 0.029434 -0.269523 -0.190623 -0.207380 -0.205011 0.024292 0.170223 0.063312 -0.298816 -0.026416 0.303108 0.377568 -0.097141 0.035312 0.382463 -0.035730 -0.055073 0.00000 2.11806947e+00 4.69040418e-01 9.09443971e-01 2.49425273e+02 -1.14120461e+00 1.34524542e+02 -3.51171209e+00 -1.70663069e+01 1.27495839e+02 -3.8389 -0.0006 -0.0001 0.0003 3.5103 6.2905 16.5134 21.7729 55.3592 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 16.4262 21.7399 55.3524 57.5480 68.8496 81.2527 90.5056 110.2982 125.0798 164.3246 209.1206 222.6752 228.4238 262.5497 286.4873 317.3589 332.4754 373.8111 415.4867 467.7478 498.2487 506.2782 550.4026 611.5700 625.5905 664.3603 672.0865 721.7886 733.6565 741.3544 755.5201 798.7091 844.6141 845.8527 874.6918 892.5463 913.7282 987.8672 1000.5378 1001.3845 1030.2734 1058.7701 1070.9431 1093.3448 1099.8374 1110.3242 1119.5249 1152.5120 1175.0610 1193.9944 1221.2015 1231.6710 1288.1949 1290.1929 1290.9198 1338.2614 1345.1415 1363.8053 1392.4334 1402.6391 1423.5406 1458.0887 1468.8346 1474.0629 1477.0449 1485.1565 1590.7679 1607.4902 1649.0487 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