Gaussian 09 GINC-KIMIK2072 CBGUSER 000223488 EM64L-G09RevD.01 3-Dec-2017 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 264.05319999999983 0 1 AuxInfo=1/0/N:15,14,10,16,11,12,7,8,9,3,6,4,13,5,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;s3;s2;;s5;s5;s4;s4;s6s7;s6s8;s1s9;s10;s6;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24922.inp" -scrdir="/scratch/" chk=000223488.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223488 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 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 15 16 13 3 5 4 17 18 9 10 7 8 11 12 15 11 19 12 20 13 21 14 22 23 24 16 16 25 26 27 28 29 1.915 1.4577 1.3821 1.5047 1.1071 1.1071 1.4046 1.401 1.3968 1.4111 1.3989 1.4106 1.4944 1.4012 1.0839 1.3884 1.0872 1.3943 1.0898 1.3977 1.0937 1.0895 1.0897 1.3964 1.3988 1.0902 1.0993 1.0974 1.0993 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 17 3 3 9 2 2 7 11 11 12 5 5 11 5 5 12 4 4 13 4 4 14 6 6 7 6 6 8 1 1 9 10 10 16 6 6 6 26 26 27 13 13 14 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 5 4 17 18 17 18 18 9 10 10 7 8 8 12 15 15 11 19 19 12 20 20 13 21 21 14 22 22 7 23 23 8 24 24 9 16 16 16 25 25 26 27 28 27 28 28 14 29 29 117.481 105.8823 108.4314 108.4353 111.634 111.6123 110.6343 118.261 121.5911 120.1479 125.8448 112.327 121.8281 119.4238 120.9584 119.6178 118.391 122.0358 119.5732 118.6404 119.5414 121.8182 118.7048 120.5808 120.7144 120.0357 119.4513 120.513 120.985 120.0406 118.9744 120.7317 119.6139 119.6545 118.9564 119.0901 121.9535 120.474 119.8382 119.6878 111.2615 112.7212 111.2545 106.9816 107.3469 106.9829 118.6841 121.0031 120.3128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 2 2 17 17 18 18 3 3 10 10 3 3 9 9 2 2 8 8 2 2 7 7 12 12 15 15 11 11 15 15 11 11 11 12 12 12 5 5 19 19 5 5 20 20 4 4 21 21 4 4 22 22 1 1 9 9 10 10 25 25 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 3 3 3 5 5 4 4 4 4 4 4 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 4 17 18 7 8 9 10 9 10 9 10 13 21 13 21 14 22 14 22 11 19 11 19 12 20 12 20 7 23 7 23 8 24 8 24 26 27 28 26 27 28 6 23 6 23 6 24 6 24 1 16 1 16 16 25 16 25 14 29 14 29 13 29 13 29 -179.9958 60.0799 -60.0949 0.0281 -179.9756 -179.6308 0.3908 -61.8252 118.1965 62.5704 -117.408 -179.9748 0.0279 0.0039 -179.9934 179.9797 -0.0305 0.0017 179.9915 179.9955 -0.0033 -0.0005 -179.9993 -179.9956 0.0064 0.001 -179.9971 0.001 -179.9995 -179.9953 0.0042 -0.0005 179.9994 179.9958 -0.0043 -120.2966 -0.1178 120.0577 59.7071 179.886 -59.9385 -0.0005 -180.0 179.9984 -0.0011 -0.0004 179.9996 179.9976 -0.0023 179.9952 -0.0057 -0.0075 179.9916 -0.0057 179.9951 -179.9953 0.0055 -179.9991 0.0021 0.0019 -179.997 0.0039 -179.9972 -179.9969 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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= 7381 NPrTT= 37216 LenC2= 6540 LenP2D= 21573. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 6.97D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00702 0.00840 0.00930 0.01513 0.01539 0.01932 0.01998 0.02019 0.02058 0.02063 0.02087 0.02093 0.02093 0.02098 0.02099 0.02110 0.02110 0.02112 0.02122 0.02137 0.02149 0.02151 0.06379 0.06949 0.07173 0.07213 0.11460 0.13837 0.14477 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16102 0.17813 0.21195 0.22000 0.22120 0.23034 0.23248 0.23786 0.24427 0.24674 0.24998 0.25000 0.25739 0.27552 0.32578 0.32912 0.33151 0.33556 0.33758 0.33906 0.34046 0.34459 0.34710 0.34804 0.34823 0.34844 0.34886 0.35115 0.35510 0.36792 0.40802 0.41393 0.41683 0.42355 0.43667 0.44675 0.45218 0.45368 0.45885 0.46069 0.46352 0.48723 0.51091 RFO step: Lambda=-2.58313068D-06. 1 2 3 0.00178256 0.00000235 0.00000000 0.00000092 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.71810 2.76627 2.66191 2.87217 2.09933 2.09946 2.68083 2.67112 2.67280 2.67753 2.67140 2.68968 2.87031 2.67606 2.06748 2.65620 2.06850 2.65858 2.07072 2.67130 2.06421 2.07253 2.07311 2.66458 2.67083 2.06989 2.09121 2.08603 2.09125 2.06666 2.04799 1.89968 1.91455 1.91447 1.92517 1.92436 1.88564 2.06295 2.13241 2.08782 2.17791 2.01190 2.09337 2.05365 2.12244 2.10709 2.08191 2.12138 2.07990 2.09110 2.07186 2.12022 2.08247 2.10467 2.09604 2.09452 2.07663 2.11203 2.12606 2.08397 2.07315 2.12028 2.08345 2.07946 2.07502 2.08004 2.12813 2.11112 2.09286 2.07920 1.94507 1.94550 1.94490 1.87833 1.86821 1.87809 2.06231 2.10893 2.11194 -3.13698 1.03836 -1.03017 0.00413 -3.13787 -3.13410 0.00965 -1.03279 2.11096 1.04838 -2.09106 -3.13909 0.00224 0.00040 -3.14145 3.13968 -0.00128 0.00027 -3.14069 3.14103 -0.00035 -0.00013 -3.14151 -3.14133 0.00080 -0.00012 -3.14118 0.00021 3.14133 -3.14118 -0.00007 -0.00048 3.14114 3.14092 -0.00065 -2.10164 -0.00268 2.09585 1.04016 3.13911 -1.04554 0.00008 -3.14103 3.14147 0.00035 0.00044 -3.14118 3.14148 -0.00014 3.14075 -0.00086 -0.00058 3.14099 -0.00052 3.14130 3.14043 -0.00094 -3.14100 0.00076 0.00062 -3.14081 0.00008 3.14151 3.14145 -0.00031 0.00024 -0.00050 0.00028 0.00003 0.00010 0.00009 0.00008 0.00006 -0.00008 -0.00022 0.00025 -0.00026 0.00018 -0.00003 -0.00002 0.00038 -0.00007 -0.00002 -0.00009 -0.00010 -0.00001 -0.00003 -0.00003 -0.00004 0.00014 0.00000 -0.00007 -0.00009 -0.00007 -0.00007 -0.00008 0.00018 0.00001 0.00004 -0.00007 -0.00010 -0.00006 0.00017 -0.00014 -0.00003 -0.00025 0.00017 0.00008 -0.00009 -0.00010 0.00018 -0.00007 -0.00002 0.00009 -0.00001 0.00010 -0.00009 -0.00006 0.00005 0.00001 0.00005 -0.00005 0.00000 0.00009 -0.00008 0.00000 -0.00001 0.00005 -0.00004 -0.00005 -0.00006 0.00011 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00000 0.00007 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00009 0.00009 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00043 0.00040 0.00034 0.00000 0.00000 -0.00011 -0.00009 0.00002 -0.00047 0.00002 -0.00036 -0.00018 -0.00047 -0.00010 -0.00016 -0.00001 -0.00032 -0.00010 -0.00018 -0.00009 -0.00002 -0.00003 -0.00029 -0.00018 -0.00002 -0.00011 -0.00010 -0.00011 -0.00008 0.00035 0.00057 0.00006 0.00004 0.00004 0.00004 -0.00075 0.00021 -0.00007 -0.00014 0.00011 -0.00014 0.00003 -0.00003 -0.00017 0.00020 -0.00008 0.00023 -0.00015 0.00005 0.00028 -0.00033 -0.00019 0.00019 0.00000 0.00014 -0.00018 0.00004 0.00005 0.00005 -0.00010 -0.00002 0.00024 -0.00022 -0.00025 -0.00023 0.00048 0.00006 0.00006 -0.00012 -0.00020 -0.00033 -0.00020 0.00031 0.00016 0.00031 -0.00035 0.00007 0.00028 0.00044 0.00000 0.00086 0.00023 0.00022 0.00007 0.00017 0.00052 0.00063 -0.00035 -0.00025 0.00011 0.00008 0.00001 -0.00002 -0.00010 -0.00005 0.00000 0.00005 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00005 -0.00003 -0.00009 -0.00006 -0.00003 -0.00007 -0.00003 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00007 -0.00001 -0.00005 0.00001 -0.00001 0.00000 -0.00006 -0.00006 0.00007 0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00173 -0.00161 0.00067 -0.00018 0.00039 0.00037 0.00024 0.00020 -0.00010 -0.00053 0.00071 -0.00051 0.00073 0.00001 0.00003 0.00100 -0.00018 0.00003 -0.00024 -0.00017 0.00004 -0.00006 -0.00005 0.00004 0.00044 0.00004 -0.00018 -0.00026 -0.00018 -0.00020 -0.00073 0.00051 0.00078 0.00106 -0.00052 -0.00076 -0.00107 0.00077 -0.00079 0.00002 -0.00122 0.00089 0.00033 -0.00039 -0.00045 0.00084 -0.00038 -0.00024 0.00062 -0.00005 0.00066 -0.00062 -0.00035 0.00034 0.00001 0.00018 -0.00026 0.00008 0.00045 -0.00051 0.00006 0.00005 0.00033 -0.00038 -0.00024 -0.00026 0.00049 -0.00004 -0.00016 0.00019 0.00001 0.00003 -0.00002 0.00005 -0.00010 0.00003 -0.00030 -0.00009 0.00039 -0.00054 -0.00070 -0.00051 -0.00068 -0.00065 0.00150 0.00140 0.00246 0.00236 0.00034 0.00024 0.00001 0.00014 0.00010 0.00024 0.00004 -0.00006 -0.00007 -0.00017 -0.00018 -0.00042 -0.00022 -0.00045 0.00027 0.00010 0.00030 0.00013 0.00007 0.00018 -0.00001 0.00010 0.00001 -0.00009 0.00009 -0.00001 -0.00048 -0.00039 -0.00034 -0.00056 -0.00047 -0.00042 0.00003 -0.00008 0.00026 0.00015 -0.00019 -0.00009 -0.00002 0.00007 0.00001 -0.00006 -0.00013 -0.00019 -0.00002 -0.00009 0.00008 0.00001 -0.00010 0.00002 -0.00003 0.00009 0.00007 -0.00005 0.00014 0.00002 0.00165 -0.00205 0.00107 0.00016 0.00039 0.00037 0.00013 0.00011 -0.00008 -0.00100 0.00073 -0.00087 0.00055 -0.00046 -0.00007 0.00084 -0.00018 -0.00028 -0.00033 -0.00036 -0.00006 -0.00008 -0.00008 -0.00025 0.00026 0.00002 -0.00029 -0.00035 -0.00029 -0.00028 -0.00038 0.00108 0.00084 0.00110 -0.00048 -0.00072 -0.00182 0.00099 -0.00086 -0.00013 -0.00111 0.00075 0.00036 -0.00042 -0.00061 0.00104 -0.00046 -0.00001 0.00047 0.00000 0.00094 -0.00095 -0.00054 0.00053 0.00001 0.00032 -0.00044 0.00012 0.00050 -0.00046 -0.00003 0.00002 0.00057 -0.00059 -0.00049 -0.00049 0.00097 0.00003 -0.00010 0.00007 -0.00019 -0.00030 -0.00022 0.00036 0.00006 0.00034 -0.00065 -0.00002 0.00067 -0.00011 -0.00070 0.00035 -0.00045 -0.00043 0.00157 0.00157 0.00298 0.00299 -0.00002 -0.00001 0.00012 0.00023 0.00011 0.00022 -0.00006 -0.00011 -0.00006 -0.00011 -0.00020 -0.00041 -0.00022 -0.00043 0.00026 0.00013 0.00027 0.00014 0.00007 0.00016 0.00002 0.00011 -0.00001 -0.00010 0.00004 -0.00005 -0.00057 -0.00045 -0.00037 -0.00062 -0.00050 -0.00042 0.00005 -0.00004 0.00025 0.00016 -0.00016 -0.00007 -0.00002 0.00006 -0.00007 -0.00007 -0.00018 -0.00018 -0.00003 -0.00010 0.00002 -0.00005 -0.00003 0.00009 -0.00002 0.00010 0.00007 -0.00005 0.00014 0.00002 3.71974 2.76423 2.66298 2.87233 2.09972 2.09984 2.68096 2.67123 2.67272 2.67653 2.67213 2.68881 2.87086 2.67560 2.06741 2.65704 2.06832 2.65830 2.07038 2.67094 2.06416 2.07245 2.07303 2.66433 2.67109 2.06991 2.09092 2.08568 2.09097 2.06638 2.04762 1.90076 1.91539 1.91556 1.92468 1.92365 1.88382 2.06394 2.13155 2.08769 2.17680 2.01266 2.09373 2.05323 2.12183 2.10813 2.08145 2.12137 2.08036 2.09110 2.07280 2.11928 2.08193 2.10520 2.09605 2.09484 2.07619 2.11215 2.12656 2.08351 2.07312 2.12030 2.08402 2.07886 2.07454 2.07955 2.12910 2.11115 2.09277 2.07927 1.94488 1.94519 1.94469 1.87869 1.86827 1.87843 2.06166 2.10891 2.11261 -3.13709 1.03766 -1.02982 0.00369 -3.13830 -3.13253 0.01123 -1.02981 2.11394 1.04836 -2.09107 -3.13898 0.00247 0.00051 -3.14123 3.13962 -0.00139 0.00021 -3.14080 3.14083 -0.00076 -0.00035 3.14125 -3.14106 0.00093 0.00015 -3.14104 0.00028 3.14148 -3.14116 0.00004 -0.00049 3.14104 3.14096 -0.00070 -2.10221 -0.00313 2.09548 1.03953 3.13861 -1.04596 0.00013 -3.14107 -3.14147 0.00052 0.00028 -3.14125 3.14146 -0.00007 3.14069 -0.00093 -0.00076 3.14081 -0.00055 3.14120 3.14045 -0.00099 -3.14102 0.00085 0.00060 -3.14071 0.00015 3.14146 3.14159 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000504 0.000092 0.005090 0.001782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.011575e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 15 16 13 3 5 4 17 18 9 10 7 8 11 12 15 11 19 12 20 13 21 14 22 23 24 16 16 25 26 27 28 29 1.9675 1.4638 1.4086 1.5199 1.1109 1.111 1.4186 1.4135 1.4144 1.4169 1.4136 1.4233 1.5189 1.4161 1.0941 1.4056 1.0946 1.4069 1.0958 1.4136 1.0923 1.0967 1.097 1.41 1.4133 1.0953 1.1066 1.1039 1.1066 1.0936 -DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 2 2 2 4 4 17 3 3 9 2 2 7 11 11 12 5 5 11 5 5 12 4 4 13 4 4 14 6 6 7 6 6 8 1 1 9 10 10 16 6 6 6 26 26 27 13 13 14 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 5 4 17 18 17 18 18 9 10 10 7 8 8 12 15 15 11 19 19 12 20 20 13 21 21 14 22 22 7 23 23 8 24 24 9 16 16 16 25 25 26 27 28 27 28 28 14 29 29 117.3415 108.8437 109.6955 109.6909 110.304 110.2578 108.0391 118.1984 122.1783 119.6231 124.7852 115.2735 119.9413 117.6656 121.607 120.7274 119.2845 121.5462 119.1693 119.8112 118.709 121.4798 119.317 120.5886 120.0945 120.0072 118.9823 121.0105 121.8144 119.4027 118.783 121.4831 119.3727 119.1442 118.8901 119.1773 121.9326 120.9583 119.9123 119.1294 111.4441 111.4688 111.4347 107.6203 107.0408 107.6065 118.1618 120.8327 121.0055 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 5 5 3 3 2 2 17 17 18 18 3 3 10 10 3 3 9 9 2 2 8 8 2 2 7 7 12 12 15 15 11 11 15 15 11 11 11 12 12 12 5 5 19 19 5 5 20 20 4 4 21 21 4 4 22 22 1 1 9 9 10 10 25 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 3 3 3 5 5 4 4 4 4 4 4 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 4 17 18 7 8 9 10 9 10 9 10 13 21 13 21 14 22 14 22 11 19 11 19 12 20 12 20 7 23 7 23 8 24 8 24 26 27 28 26 27 28 6 23 6 23 6 24 6 24 1 16 1 16 16 25 16 25 14 29 14 29 13 29 13 -179.7356 59.4939 -59.0245 0.2369 -179.7867 -179.5705 0.5531 -59.1748 120.9488 60.0676 -119.8088 -179.8568 0.1284 0.0229 -179.9919 179.8904 -0.0733 0.0157 -179.948 179.9678 -0.02 -0.0076 180.0046 -179.9847 0.0459 -0.0071 -179.9764 0.0122 179.9847 -179.9764 -0.0039 -0.0273 179.974 179.9614 -0.0373 -120.415 -0.1538 120.0835 59.5967 179.8579 -59.9048 0.0049 -179.9678 -180.0071 0.0203 0.0251 -179.9762 179.9936 -0.0077 179.952 -0.0494 -0.0332 179.9654 -0.0296 179.9831 179.9333 -0.0539 -179.9658 0.0435 0.0356 -179.9551 0.0043 179.995 179.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.05319999999983 AuxInfo=1/0/N:15,14,10,16,11,12,7,8,9,3,6,4,13,5,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;s3;s2;;s5;s5;s4;s4;s6s7;s6s8;s1s9;s10;s6;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.523741 0.000000 5.351941 1.457727 0.000000 4.174992 2.364260 1.504729 0.000000 7.751337 1.382089 2.427865 3.665200 0.000000 10.435648 4.161204 5.087229 6.432096 2.785707 0.000000 8.132990 2.474349 2.877251 4.349053 1.396848 2.436908 0.000000 8.839271 2.320172 3.669462 4.668474 1.411110 2.432921 2.453861 0.000000 2.862965 3.682958 2.497753 1.404643 4.888413 7.584899 5.329939 6.003125 0.000000 4.692966 2.645850 2.536905 1.401041 4.021016 6.773633 5.041260 4.648224 2.431602 0.000000 9.523278 3.713138 4.275847 5.736233 2.403286 1.398922 1.401184 2.807476 6.729920 6.344825 0.000000 10.116267 3.605996 4.830771 5.970070 2.407663 1.410646 2.813406 1.388360 7.259366 6.031011 2.426069 0.000000 1.914972 4.767415 3.776259 2.407990 6.069755 8.824059 6.648488 7.053036 1.394301 2.777994 8.049163 8.372529 0.000000 4.172119 4.042292 3.815020 2.424194 5.414092 8.153347 6.431299 5.965654 2.806094 1.397673 7.742072 7.353911 2.404560 0.000000 11.897868 5.654231 6.559562 7.922842 4.280044 1.494387 3.809244 3.792712 9.056206 8.257886 2.518131 2.511327 10.310103 9.631836 0.000000 2.866593 4.935498 4.312809 2.808376 6.312167 9.096235 7.139418 7.061907 2.440277 2.427611 8.512414 8.437675 1.396427 1.398836 10.589660 0.000000 5.538735 2.090697 1.107062 2.172118 2.702289 5.096779 2.817922 3.998553 2.834301 3.263350 4.159706 5.019124 4.145266 4.457838 6.514597 4.825011 0.000000 5.544426 2.090767 1.107089 2.171868 2.702470 5.096994 2.817825 3.998949 2.839147 3.258543 4.159718 5.019496 4.148248 4.454132 6.514789 4.824485 1.820727 0.000000 7.525542 2.788408 2.604860 4.101879 2.175337 3.412305 1.083852 3.444008 4.839359 5.057507 2.153390 3.897171 6.216000 6.394671 4.670448 6.901035 2.363616 2.363135 0.000000 8.773257 2.494472 3.951317 4.630999 2.164724 3.429198 3.427985 1.087187 6.026976 4.285155 3.894358 2.168206 6.908998 5.484609 4.678045 6.705300 4.414433 4.414941 4.331309 0.000000 2.971332 4.096069 2.699470 2.172178 5.108976 7.641953 5.262212 6.366497 1.089827 3.422239 6.628267 7.516632 2.164265 3.895907 9.066369 3.426067 2.777447 2.786705 4.575765 6.562428 0.000000 5.786650 2.236967 2.746876 2.160085 3.493766 6.118363 4.708558 3.835634 3.418781 1.093712 5.893636 5.221384 3.871681 2.168408 7.570756 3.420767 3.500906 3.493341 4.958194 3.316957 4.321444 0.000000 9.988873 4.613593 4.937992 6.437616 3.389001 2.161009 2.151584 3.896966 7.287310 7.191898 1.089491 3.416487 8.651302 8.579880 2.734090 9.243777 4.695129 4.695014 2.463895 4.983810 7.033811 6.836536 0.000000 10.986387 4.467250 5.784311 6.814035 3.399485 2.167190 3.903129 2.147602 8.150012 6.703837 3.411966 1.089739 9.190485 7.959209 2.710607 9.131050 6.012989 6.013438 4.986862 2.500829 8.483158 5.792608 4.315508 0.000000 5.024303 4.653215 4.692873 3.411207 5.970362 8.612257 7.114868 6.296015 3.896291 2.158310 8.357776 7.670498 3.394898 1.090198 10.058036 2.157746 5.358117 5.352858 7.204866 5.646381 4.986105 2.495420 9.263000 8.146883 0.000000 12.426541 6.121318 7.101260 8.414236 4.786508 2.152462 4.454431 4.141483 9.583098 8.664058 3.248788 2.827548 10.803476 10.013776 1.099305 11.019370 6.975129 7.202564 5.342799 4.911997 9.639821 7.924404 3.500370 2.761035 10.380998 0.000000 12.165728 6.195453 6.908560 8.346903 4.817528 2.168953 4.043445 4.600100 9.373379 8.838488 2.644534 3.442621 10.684731 10.231234 1.097411 11.091904 6.764249 6.764879 4.711306 5.569867 9.257062 8.248378 2.398113 3.783556 10.743546 1.765635 0.000000 12.428362 6.121223 7.100676 8.413841 4.786356 2.152385 4.453310 4.142418 9.583914 8.662429 3.247358 2.828998 10.804191 10.012403 1.099317 11.019109 7.201792 6.974247 5.341198 4.913460 9.641527 7.921567 3.498098 2.763791 10.378876 1.771328 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.21271 0.79010 1.11898 1.32483 1.22996 0.31840 0.51947 0.42169 0.01811 0.02060 0.01962 1.13228 0.85937 0.94096 0.90528 0.99784 1.27907 1.17415 0.19917 0.44424 0.36118 1.17434 0.81407 0.74325 0.67126 0.83559 0.93946 0.84058 0.08175 0.17246 0.12204 1.17436 0.81389 0.75804 0.39736 0.89958 0.80744 0.89545 -0.14525 0.12223 -0.11316 1.17441 0.81401 0.77805 0.27131 0.76730 0.85225 0.93708 -0.06632 0.13143 -0.04980 1.17435 0.81406 0.75711 0.35809 0.90750 0.80760 0.88729 -0.12299 0.10929 -0.15339 1.17427 0.81413 0.74739 0.50288 0.93281 0.83317 0.89635 0.04518 0.24915 0.15890 1.17432 0.81407 0.75008 0.53821 0.93154 0.81520 0.89524 0.06799 0.22849 0.18159 1.17431 0.81399 0.74900 0.53392 0.90640 0.82485 0.91318 -0.02339 0.22628 0.22068 1.17435 0.81400 0.75087 0.56547 0.94837 0.79317 0.88830 0.10068 0.20627 0.15734 1.17437 0.81400 0.75080 0.55127 0.92007 0.80408 0.90048 0.12703 0.22717 0.17000 1.17437 0.81405 0.75311 0.52959 0.92977 0.80066 0.89705 0.07879 0.21511 0.14188 1.17447 0.81396 0.74810 0.65490 0.84916 0.83937 0.86974 -0.01386 0.21146 0.05512 1.17439 0.81409 0.75713 0.50518 0.92112 0.79567 0.90216 -0.06119 0.22441 0.17336 1.17416 0.81430 0.72435 0.72221 0.88463 0.92946 0.93489 0.14728 0.23567 0.25452 1.17436 0.81408 0.75521 0.51198 0.95302 0.80386 0.87351 0.14997 0.16134 0.00613 0.51233 0.26057 0.51230 0.26054 0.52125 0.22567 0.51554 0.23301 0.51525 0.23369 0.51042 0.20626 0.51979 0.24541 0.51925 0.24480 0.51735 0.24520 0.51125 0.25934 0.51429 0.26091 0.51124 0.25930 0.51442 0.23293 -2.1093 0.0013 0.0617 2.1102 -103.5326 -105.5631 -96.6806 -2.8413 5.8129 -6.7387 -1.6071 -3.6377 5.2448 -2.8413 5.8129 -6.7387 -247.0753 17.7761 86.3669 -51.0550 -12.9989 66.5822 -55.4089 2.3028 31.0261 -0.4995 -9143.3334 -323.7465 -809.8722 -158.5574 558.1419 -78.3174 163.2258 414.2067 127.9065 -1645.2569 -1640.3122 -177.9820 -32.9499 140.7355 -37.3718 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 0 264.05319999999983 AuxInfo=1/0/N:15,14,10,16,11,12,7,8,9,3,6,4,13,5,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;s3;s2;;s5;s5;s4;s4;s6s7;s6s8;s1s9;s10;s6;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.652766 0.000000 5.429967 1.463849 0.000000 4.251392 2.426959 1.519887 0.000000 7.872148 1.408624 2.453815 3.742104 0.000000 10.564658 4.258607 5.159777 6.560838 2.853362 0.000000 8.175960 2.501591 2.891199 4.391895 1.414383 2.472732 0.000000 9.039331 2.386633 3.725385 4.806643 1.416887 2.468030 2.451226 0.000000 2.919775 3.746777 2.521957 1.418634 4.953778 7.677937 5.343316 6.130306 0.000000 4.773675 2.751985 2.568318 1.413494 4.157629 6.995025 5.147271 4.874055 2.448025 0.000000 9.565705 3.767482 4.306211 5.800856 2.442393 1.413644 1.416108 2.814262 6.753593 6.488798 0.000000 10.298641 3.687742 4.894411 6.110904 2.442024 1.423317 2.821614 1.405600 7.378939 6.268866 2.427481 0.000000 1.967531 4.863540 3.817028 2.438492 6.171400 8.963436 6.690924 7.235470 1.406860 2.806169 8.106336 8.549256 0.000000 4.243083 4.165127 3.858360 2.448416 5.569459 8.401026 6.546487 6.228177 2.821678 1.413591 7.898427 7.631190 2.422158 0.000000 12.031124 5.776796 6.652599 8.072319 4.372234 1.518903 3.869618 3.857078 9.162511 8.508961 2.560487 2.557761 10.464877 9.912387 0.000000 2.926496 5.060300 4.366886 2.847562 6.456729 9.309079 7.231626 7.306017 2.462907 2.459932 8.633895 8.687478 1.410033 1.413344 10.827842 0.000000 5.566269 2.114975 1.110916 2.171633 2.739933 5.165657 2.833887 4.058384 2.819224 3.296154 4.186556 5.082864 4.149466 4.493459 6.601071 4.855574 0.000000 5.571669 2.114974 1.110989 2.171100 2.736530 5.160265 2.824276 4.058274 2.824742 3.289186 4.177878 5.081057 4.151704 4.487367 6.595217 4.853232 1.798004 0.000000 7.501284 2.799422 2.596410 4.098861 2.194683 3.451313 1.094064 3.453082 4.799881 5.108970 2.170848 3.915414 6.196186 6.445277 4.730799 6.926472 2.351199 2.336476 0.000000 9.044644 2.563363 4.023712 4.804463 2.166966 3.465854 3.433998 1.094603 6.203413 4.551139 3.908725 2.186492 7.151073 5.801921 4.743087 7.009906 4.492369 4.495504 4.349313 0.000000 3.008322 4.141810 2.723405 2.189825 5.144337 7.678340 5.238750 6.448480 1.095777 3.445714 6.601979 7.582222 2.173933 3.917381 9.108309 3.449814 2.749988 2.761884 4.503171 6.694685 0.000000 5.865912 2.347734 2.772018 2.165046 3.654832 6.388730 4.849190 4.098956 3.432395 1.092334 6.084504 5.503989 3.898447 2.186887 7.876577 3.452997 3.545341 3.534819 5.044221 3.615673 4.342409 0.000000 9.969098 4.662092 4.955674 6.475295 3.430163 2.173370 2.168826 3.910948 7.271633 7.309662 1.096737 3.426133 8.661956 8.702294 2.768846 9.322497 4.704813 4.693935 2.477424 5.005343 6.964002 7.007361 0.000000 11.201863 4.549764 5.853572 6.969758 3.431835 2.181988 3.918622 2.163599 8.290146 6.962020 3.424645 1.097044 9.395844 8.269163 2.759733 9.414961 6.083851 6.083611 5.012455 2.511592 8.567230 6.093219 4.337881 0.000000 5.095461 4.789172 4.742994 3.440243 6.151533 8.911072 7.260721 6.600818 3.917016 2.177673 8.556264 8.001283 3.415007 1.095339 10.398540 2.168981 5.407661 5.399565 7.282153 6.008451 5.012708 2.522608 9.429474 8.518370 0.000000 12.587945 6.254135 7.205268 8.582152 4.884442 2.181902 4.520478 4.214610 9.710221 8.938412 3.296182 2.882477 10.984469 10.324192 1.106623 11.287779 7.074807 7.292181 5.410028 4.985387 9.700092 8.253153 3.541995 2.819144 10.755796 0.000000 12.221341 6.290344 6.968446 8.449946 4.890106 2.180124 4.083943 4.647374 9.422924 9.041988 2.669647 3.476984 10.774815 10.455345 1.103882 11.266569 6.815067 6.807984 4.748311 5.621661 9.240574 8.511689 2.415975 3.830858 11.027366 1.784022 0.000000 12.588123 6.253461 7.204963 8.580255 4.883921 2.181800 4.518791 4.215531 9.710217 8.932892 3.294212 2.884371 10.982828 10.317855 1.106643 11.283345 7.297882 7.069842 5.407666 4.987080 9.702753 8.245501 3.538769 2.823102 10.747377 1.779617 1.783881 0.000000 3.031503 6.124010 5.460390 3.941179 7.526534 10.379878 8.323934 8.327425 3.452423 3.454212 9.724593 9.719060 2.182869 2.187687 11.898728 1.093627 5.926468 5.924001 8.015748 7.968425 4.349287 4.363038 10.415966 10.410760 2.509961 12.345156 12.352715 12.340107 0.000000 1.4492436 0.1101777 0.1025279 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= 181 182 182 182 182 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 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= 7381 NPrTT= 37216 LenC2= 6497 LenP2D= 21371. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 7.39D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -628.788904484107 -628.871477204885 -0.082572720778 -629.027531855125 -0.156054650240 -629.031139438961 -0.003607583835 -629.045412679604 -0.014273240643 -629.045959104816 -0.000546425212 -629.045977991548 -0.000018886732 -629.045988621698 -0.000010630151 -629.045989326838 -0.000000705140 -629.045989359518 -0.000000032680 -629.045989367621 -0.000000008102 -629.045989368020 -0.000000000399 -629.045989368071 -0.000000000051 -629.045989368049 0.000000000022 -629.045989368 14 6.176346267131e+02 -3.322242392881e+03 1.143221055961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 402653184 MDV= 248025595 LenX= 248025595 LenY= 247990185 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.29874393e-01 5.21393664e-04 2.42606234e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014867093 0.005560530 -0.011029097 0.010887701 0.000530713 -0.001474687 -0.005423805 -0.003958507 0.007814269 -0.002881520 0.003426934 -0.006264477 0.000815870 -0.006308451 0.011954638 -0.006698498 0.000893622 -0.001344395 0.003070579 0.001910514 -0.003800947 -0.000868958 0.000729077 -0.001388874 -0.002111322 0.001594670 -0.002891823 -0.009842263 -0.004235801 0.008323977 -0.001689936 0.001858415 -0.003438768 -0.003663829 -0.001697788 0.003427805 -0.000800485 -0.000129842 0.000246181 0.001686016 -0.003709442 0.006826417 -0.011253617 0.000589909 -0.000638728 0.010056530 -0.003037259 0.005265775 0.001577306 0.001736335 -0.004403077 0.001501673 0.002580495 -0.003956973 0.004377503 0.002376092 -0.004780852 0.003352476 -0.001478621 0.002694992 -0.000063513 0.001782586 -0.003284082 0.000866593 0.000907114 -0.001784708 -0.002899569 0.001650740 -0.003050370 -0.003142480 -0.001615376 0.003229886 0.001167941 -0.001516012 0.002793032 -0.002697596 0.001601493 0.004021403 -0.000174276 0.002060668 -0.003920113 -0.002846700 -0.004117581 0.000977555 0.002831085 0.000014775 -0.000123959 0.014867093 0.004507651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.052672194695 -629.052704108371 -0.000031913676 -629.052700355388 0.000003752982 -629.052705693807 -0.000005338419 -629.052705859644 -0.000000165837 -629.052705867158 -0.000000007514 -629.052705869213 -0.000000002054 -629.052705869384 -0.000000000171 -629.052705869418 -0.000000000034 -629.052705869405 0.000000000013 -629.052705869 10 6.169407848891e+02 -3.295438732417e+03 1.130202310231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 402653184 MDV= 248025595 LenX= 248025595 LenY= 247990185 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= 17578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798003 -9.970381 -9.967022 -9.966244 -9.934841 -9.924908 -9.922666 -9.920857 -9.913179 -9.913049 -9.909349 -9.907598 -9.906417 -9.905398 -9.892683 -0.975417 -0.805231 -0.779521 -0.753637 -0.719212 -0.694853 -0.680331 -0.673738 -0.643151 -0.607769 -0.562197 -0.558356 -0.538107 -0.518423 -0.486254 -0.472100 -0.433111 -0.431951 -0.425879 -0.412942 -0.409811 -0.394518 -0.384349 -0.379903 -0.377292 -0.372897 -0.349029 -0.345449 -0.332507 -0.326074 -0.320446 -0.315801 -0.309233 -0.285237 -0.278713 -0.272951 -0.255921 -0.235833 -0.228547 -0.220910 -0.192533 -0.054743 -0.048601 -0.048552 -0.039801 -0.025661 0.039567 0.044895 0.049497 0.056127 0.082769 0.083530 0.090249 0.097451 0.099659 0.113866 0.130346 0.139102 0.141432 0.144188 0.151097 0.153280 0.165854 0.175273 0.177530 0.181180 0.187444 0.192139 0.196692 0.207632 0.224441 0.240001 0.241854 0.251273 0.252211 0.264914 0.273005 0.286202 0.294481 0.300226 0.304101 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.21409 0.78470 1.13703 1.31814 1.20574 0.34916 0.52211 0.41379 0.01929 0.02117 0.01912 1.13231 0.85937 0.94141 0.91188 0.98353 1.27962 1.17182 0.20748 0.44597 0.36306 1.17435 0.81410 0.74089 0.67457 0.82991 0.93745 0.83913 0.07991 0.17024 0.12715 1.17440 0.81391 0.75670 0.41938 0.89015 0.80313 0.88911 -0.14331 0.12430 -0.11170 1.17446 0.81405 0.77583 0.29853 0.75713 0.84672 0.92913 -0.06695 0.13751 -0.04436 1.17440 0.81409 0.75607 0.38599 0.89763 0.79977 0.88030 -0.11731 0.11505 -0.14658 1.17431 0.81415 0.74741 0.51894 0.92504 0.82515 0.88866 0.04679 0.24894 0.14769 1.17434 0.81410 0.74919 0.54760 0.92003 0.81332 0.89480 0.05909 0.23147 0.18011 1.17434 0.81402 0.74881 0.54946 0.89783 0.82247 0.90847 -0.02914 0.22760 0.21215 1.17437 0.81403 0.75085 0.57379 0.93826 0.79173 0.88580 0.10017 0.21120 0.16538 1.17440 0.81402 0.75071 0.56235 0.91119 0.79909 0.89622 0.11520 0.23089 0.17076 1.17440 0.81408 0.75259 0.54407 0.91982 0.79660 0.89272 0.08458 0.21667 0.13370 1.17454 0.81398 0.74894 0.66109 0.84346 0.82908 0.84731 0.00185 0.20849 0.05876 1.17442 0.81412 0.75717 0.51638 0.91274 0.79275 0.89577 -0.05170 0.22466 0.16712 1.17420 0.81433 0.72313 0.73069 0.87279 0.92584 0.93086 0.14909 0.23532 0.25198 1.17439 0.81411 0.75551 0.52677 0.94976 0.79926 0.86527 0.14906 0.16469 0.00867 0.51081 0.26234 0.51078 0.26279 0.51727 0.23665 0.51234 0.24162 0.51229 0.24065 0.51122 0.20956 0.51658 0.25505 0.51585 0.25340 0.51470 0.25106 0.50808 0.26252 0.51138 0.26528 0.50807 0.26246 0.51220 0.23553 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.004353 -0.296446 -0.387719 0.383919 0.377965 0.440585 -0.337090 -0.384061 -0.326026 -0.405594 -0.424840 -0.329226 -0.187492 -0.203415 -0.808236 -0.207485 0.226850 0.226423 0.246078 0.246046 0.247059 0.279214 0.228366 0.230755 0.234237 0.229397 0.223343 0.229478 0.252268 0.00000 -8.85734796e-01 -1.96261175e-02 6.02147947e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2513 -0.0499 0.1531 2.2571 -102.0394 -106.2423 -97.5116 -3.3533 6.7012 -6.7184 -0.1083 -4.3112 4.4195 -3.3533 6.7012 -6.7184 -256.4964 15.7159 91.1218 -51.7281 -16.7305 72.6994 -57.7924 1.4566 32.5863 -0.2595 -9340.7487 -338.4267 -866.3854 -191.1084 623.2878 -97.8779 176.6902 458.6308 138.9023 -1702.4698 -1702.6020 -189.2496 -32.7608 155.8401 -42.4263 0 -629.0527059 3.187E-9 2.117E-4 -0.0805415,-3.2052652,3.2858067,-2.4931176,4.9821447,-4.9949931 C01 [X(C14H13Br1O1)] -0.8857348 -0.0196261 0.0602148 @ 0.000179549 0.000076022 -0.000149742 0.000589496 0.000231429 -0.000429744 -0.000471973 -0.000442485 0.000829643 0.000023940 0.000110138 -0.000227527 -0.000599584 -0.000098846 0.000208498 0.000008093 -0.000251063 0.000488228 0.000099919 0.000054204 -0.000117690 0.000627908 0.000054193 -0.000110910 0.000080922 0.000093748 -0.000162996 0.000113291 -0.000065221 0.000085688 0.000243360 0.000039761 -0.000103810 -0.000472506 0.000136486 -0.000251317 -0.000300698 -0.000133371 0.000261394 -0.000205478 -0.000015282 0.000026881 -0.000243349 0.000081404 -0.000135396 0.000259942 0.000024946 -0.000067820 0.000026707 0.000090240 -0.000132819 0.000050275 0.000051470 -0.000143471 0.000035796 -0.000008693 0.000047571 -0.000112226 0.000012700 -0.000020944 0.000039183 -0.000032724 0.000077778 -0.000004960 0.000012288 -0.000021878 -0.000022774 -0.000017655 0.000046139 0.000055966 -0.000003634 0.000003523 -0.000020568 -0.000002961 0.000003522 0.000025318 -0.000047783 -0.000043582 0.000022853 -0.000039349 0.000085373 0.000028243 0.000063108 0.000005393 -0.000056645 0.000026929 -0.000049987 264.05319999999983 AuxInfo=1/0/N:15,14,10,16,11,12,7,8,9,3,6,4,13,5,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;s3;s2;;s5;s5;s4;s4;s6s7;s6s8;s1s9;s10;s6;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000223488 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.05319999999983 0 1 AuxInfo=1/0/N:15,14,10,16,11,12,7,8,9,3,6,4,13,5,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;s3;s2;;s5;s5;s4;s4;s6s7;s6s8;s1s9;s10;s6;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25335.inp" -scrdir="/scratch/" chk=000223488-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 000223488 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 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000793 0.000219 0.040888 0.013135 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.685154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.2429708635 187 431 187 56 56 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 0 264.05319999999983 AuxInfo=1/0/N:15,14,10,16,11,12,7,8,9,3,6,4,13,5,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;s3;s2;;s5;s5;s4;s4;s6s7;s6s8;s1s9;s10;s6;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.652767 0.000000 5.429968 1.463848 0.000000 4.251392 2.426959 1.519887 0.000000 7.872148 1.408624 2.453815 3.742104 0.000000 10.564659 4.258607 5.159777 6.560838 2.853362 0.000000 8.175961 2.501591 2.891199 4.391895 1.414382 2.472732 0.000000 9.039331 2.386632 3.725384 4.806642 1.416887 2.468031 2.451225 0.000000 2.919776 3.746777 2.521957 1.418634 4.953778 7.677936 5.343315 6.130305 0.000000 4.773675 2.751985 2.568318 1.413494 4.157629 6.995025 5.147270 4.874054 2.448025 0.000000 9.565706 3.767482 4.306211 5.800856 2.442393 1.413644 1.416109 2.814262 6.753594 6.488798 0.000000 10.298642 3.687742 4.894411 6.110904 2.442024 1.423317 2.821614 1.405601 7.378938 6.268866 2.427481 0.000000 1.967532 4.863540 3.817028 2.438492 6.171400 8.963437 6.690924 7.235470 1.406860 2.806169 8.106337 8.549256 0.000000 4.243083 4.165128 3.858360 2.448416 5.569459 8.401026 6.546487 6.228176 2.821678 1.413591 7.898427 7.631191 2.422157 0.000000 12.031124 5.776795 6.652598 8.072319 4.372234 1.518902 3.869617 3.857078 9.162510 8.508961 2.560486 2.557760 10.464877 9.912387 0.000000 2.926496 5.060300 4.366885 2.847561 6.456729 9.309078 7.231626 7.306016 2.462906 2.459932 8.633895 8.687477 1.410032 1.413343 10.827841 0.000000 5.566270 2.114975 1.110916 2.171634 2.739932 5.165657 2.833886 4.058383 2.819224 3.296153 4.186556 5.082863 4.149467 4.493459 6.601071 4.855573 0.000000 5.571669 2.114974 1.110990 2.171100 2.736530 5.160266 2.824277 4.058274 2.824741 3.289185 4.177879 5.081058 4.151704 4.487367 6.595217 4.853231 1.798004 0.000000 7.501284 2.799421 2.596410 4.098861 2.194683 3.451313 1.094064 3.453082 4.799880 5.108970 2.170849 3.915414 6.196186 6.445277 4.730799 6.926472 2.351199 2.336476 0.000000 9.044644 2.563363 4.023712 4.804463 2.166966 3.465855 3.433997 1.094603 6.203413 4.551138 3.908725 2.186493 7.151073 5.801921 4.743087 7.009906 4.492368 4.495504 4.349313 0.000000 3.008323 4.141810 2.723406 2.189825 5.144337 7.678340 5.238750 6.448480 1.095777 3.445714 6.601980 7.582223 2.173934 3.917381 9.108309 3.449813 2.749989 2.761884 4.503171 6.694685 0.000000 5.865913 2.347734 2.772017 2.165046 3.654832 6.388730 4.849190 4.098955 3.432395 1.092335 6.084504 5.503988 3.898447 2.186887 7.876576 3.452997 3.545340 3.534818 5.044220 3.615672 4.342410 0.000000 9.969098 4.662091 4.955674 6.475295 3.430163 2.173370 2.168826 3.910948 7.271633 7.309661 1.096737 3.426133 8.661956 8.702293 2.768846 9.322497 4.704812 4.693935 2.477424 5.005343 6.964002 7.007361 0.000000 11.201863 4.549764 5.853572 6.969758 3.431835 2.181988 3.918621 2.163600 8.290145 6.962019 3.424644 1.097044 9.395844 8.269163 2.759732 9.414960 6.083850 6.083611 5.012455 2.511592 8.567231 6.093219 4.337881 0.000000 5.095461 4.789172 4.742994 3.440243 6.151533 8.911073 7.260721 6.600818 3.917016 2.177674 8.556265 8.001283 3.415007 1.095339 10.398540 2.168981 5.407661 5.399565 7.282153 6.008451 5.012708 2.522609 9.429474 8.518370 0.000000 12.587945 6.254135 7.205267 8.582152 4.884442 2.181902 4.520478 4.214610 9.710220 8.938411 3.296181 2.882477 10.984469 10.324192 1.106623 11.287778 7.074807 7.292182 5.410028 4.985387 9.700092 8.253153 3.541995 2.819144 10.755796 0.000000 12.221342 6.290344 6.968447 8.449946 4.890106 2.180123 4.083943 4.647375 9.422924 9.041988 2.669647 3.476984 10.774815 10.455345 1.103882 11.266569 6.815066 6.807985 4.748311 5.621661 9.240574 8.511689 2.415975 3.830857 11.027366 1.784021 0.000000 12.588123 6.253461 7.204962 8.580255 4.883920 2.181800 4.518790 4.215531 9.710216 8.932891 3.294212 2.884371 10.982827 10.317855 1.106643 11.283345 7.297881 7.069842 5.407666 4.987080 9.702753 8.245500 3.538769 2.823102 10.747377 1.779618 1.783881 0.000000 3.031503 6.124010 5.460390 3.941179 7.526534 10.379878 8.323934 8.327424 3.452423 3.454212 9.724594 9.719060 2.182869 2.187687 11.898727 1.093628 5.926468 5.924000 8.015748 7.968425 4.349287 4.363038 10.415966 10.410760 2.509961 12.345155 12.352715 12.340106 0.000000 C14H13BrO 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 0 264.05319999999983 AuxInfo=1/0/N:15,14,10,16,11,12,7,8,9,3,6,4,13,5,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;s2;s3;s2;;s5;s5;s4;s4;s6s7;s6s8;s1s9;s10;s6;s13s14;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4492439 0.1101777 0.1025279 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= 7381 NPrTT= 37216 LenC2= 6497 LenP2D= 21371. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 7.39D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -628.814655307327 -628.888252319921 -0.073597012595 -629.033877168160 -0.145624848239 -629.037718588310 -0.003841420150 -629.052050722686 -0.014332134376 -629.052665676373 -0.000614953687 -629.052682181094 -0.000016504721 -629.052693047493 -0.000010866400 -629.052693849059 -0.000000801565 -629.052693888192 -0.000000039134 -629.052693896872 -0.000000008679 -629.052693897565 -0.000000000694 -629.052693897611 -0.000000000046 -629.052693897614 -0.000000000003 -629.052693898 14 6.169407143852e+02 -3.295438625269e+03 1.130202246123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950140. IVT= 126067 IEndB= 126067 NGot= 402653184 MDV= 248025287 LenX= 248025287 LenY= 247989877 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= 17578 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= 402652703 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157832876. 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= 17578 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= 8.15D-15 1.11D-09 XBig12= 4.47D+02 1.06D+01. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.15D-15 1.11D-09 XBig12= 1.10D+02 1.70D+00. 87 vectors produced by pass 2 Test12= 8.15D-15 1.11D-09 XBig12= 4.96D-01 1.15D-01. 87 vectors produced by pass 3 Test12= 8.15D-15 1.11D-09 XBig12= 3.93D-04 3.99D-03. 65 vectors produced by pass 4 Test12= 8.15D-15 1.11D-09 XBig12= 4.08D-08 2.59D-05. 11 vectors produced by pass 5 Test12= 8.15D-15 1.11D-09 XBig12= 4.05D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 8.15D-15 1.11D-09 XBig12= 9.69D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.286 -6.523 169.629 -0.016 -0.100 72.060 424.949 -18.243 356.891 -0.026 -0.386 108.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1402.300S Sun Dec 3 12:14:46 2017 -18.79800 -9.97038 -9.96702 -9.96625 -9.93484 -9.92491 -9.92266 -9.92085 -9.91317 -9.91305 -9.90936 -9.90761 -9.90643 -9.90541 -9.89269 -0.97542 -0.80523 -0.77953 -0.75364 -0.71921 -0.69485 -0.68033 -0.67374 -0.64315 -0.60777 -0.56220 -0.55836 -0.53811 -0.51843 -0.48626 -0.47210 -0.43311 -0.43195 -0.42588 -0.41294 -0.40981 -0.39452 -0.38435 -0.37990 -0.37730 -0.37290 -0.34902 -0.34545 -0.33251 -0.32607 -0.32045 -0.31580 -0.30924 -0.28524 -0.27872 -0.27296 -0.25590 -0.23584 -0.22855 -0.22091 -0.19253 -0.05475 -0.04860 -0.04855 -0.03980 -0.02567 0.03955 0.04488 0.04948 0.05610 0.08275 0.08353 0.09024 0.09745 0.09965 0.11387 0.13034 0.13910 0.14143 0.14418 0.15109 0.15326 0.16585 0.17527 0.17751 0.18113 0.18744 0.19213 0.19668 0.20762 0.22443 0.24000 0.24180 0.25126 0.25220 0.26492 0.27299 0.28618 0.29447 0.30021 0.30400 0.32246 0.33108 0.33311 0.34236 0.34408 0.34990 0.35445 0.35665 0.36564 0.37146 0.37341 0.38589 0.39070 0.39298 0.39494 0.40427 0.40504 0.40876 0.41522 0.41860 0.42838 0.42979 0.43352 0.44771 0.44908 0.45008 0.47192 0.49079 0.49128 0.50772 0.51207 0.53514 0.54515 0.60032 0.60810 0.61453 0.62852 0.63472 0.64607 0.65619 0.68195 0.72595 0.73445 0.76430 0.76992 0.82478 0.86597 0.88680 0.89817 0.90369 0.92091 0.92666 0.96014 0.96637 0.96667 1.00691 1.02736 1.03610 1.04230 1.05094 1.05941 1.07823 1.11100 1.14519 1.14844 1.17771 1.24811 1.26557 1.28038 1.28364 1.32506 1.35461 1.45254 1.47186 1.81117 7.53223 22.28097 22.32120 22.51114 22.52812 22.53228 22.57156 22.60077 22.60927 22.64585 22.65851 22.67982 22.70060 22.76704 22.78060 41.56254 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.004321 -0.296457 -0.387678 0.384027 0.378133 0.440545 -0.337140 -0.384167 -0.326096 -0.405797 -0.424900 -0.329192 -0.187527 -0.203445 -0.808244 -0.207441 0.226839 0.226403 0.246049 0.246100 0.247080 0.279309 0.228403 0.230762 0.234266 0.229407 0.223342 0.229489 0.252254 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 Br O C C C C C C C C C C C C C C -0.004321 -0.296457 0.065564 0.384027 0.378133 0.440545 -0.091092 -0.138068 -0.079016 -0.126489 -0.196497 -0.098430 -0.187527 0.030821 -0.126006 0.044813 0.00000 -8.85209958e-01 -6.62295693e-02 6.58243490e-03 2.71285857e+02 -6.52259709e+00 1.69629243e+02 -1.60768393e-02 -1.00215363e-01 7.20597300e+01 -5.4082 0.0001 0.0003 0.0005 2.8259 6.0687 17.7524 30.2129 43.6949 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 15.1493 29.7237 43.6943 51.4938 93.1159 148.6813 148.8997 159.7968 175.1922 216.8180 280.4240 308.3895 330.6541 354.6667 413.6030 427.4426 471.5715 483.5444 506.8562 513.4668 602.7652 635.1067 655.2384 685.7846 709.9694 747.6975 787.8403 808.6693 821.7049 827.9260 838.6620 876.5584 920.6564 930.9098 963.2708 981.5545 984.0491 990.9812 1004.0907 1007.3170 1021.9333 1047.4823 1067.4815 1093.6394 1122.1644 1177.2235 1181.0043 1209.1694 1212.0450 1219.3393 1226.9623 1291.9701 1306.8770 1339.5679 1374.6905 1384.1955 1400.2430 1415.3655 1417.8258 1462.7927 1470.2905 1470.5710 1477.3448 1504.8638 1574.5705 1587.6080 1610.3107 1627.8887 2935.9817 2972.9958 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