Gaussian 09 GINC-KIMIK2078 CBGUSER 000268292 EM64L-G09RevD.01 1-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 321.93179999999984 0 1 AuxInfo=1/0/N:10,13,14,15,11,12,7,8,6,9,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1/rA:26BrBrO1NCCC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s7;s3s4s6;s5;s7;s8;s4;s11;s12s14;s6;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31080.inp" -scrdir="/scratch/" chk=000268292.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 000268292 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 79 79 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 5 6 6 7 7 8 10 10 10 11 11 12 12 13 13 13 14 14 15 5 6 9 8 9 13 6 7 10 9 16 8 11 12 17 18 19 14 20 15 21 22 23 24 15 25 26 2.0385 1.9599 1.2111 1.4271 1.4118 1.4858 1.5339 1.4967 1.5084 1.5267 1.1182 1.4227 1.3979 1.4058 1.1024 1.1005 1.1003 1.3969 1.0907 1.3955 1.0877 1.1023 1.1026 1.1097 1.3983 1.0881 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 1 1 1 6 6 7 2 2 2 5 5 9 5 5 8 4 4 7 3 3 4 5 5 5 17 17 18 7 7 14 8 8 15 4 4 4 22 22 23 11 11 15 12 12 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 13 13 6 7 10 7 10 10 5 9 16 9 16 16 8 11 11 7 12 12 4 6 6 17 18 19 18 19 19 14 20 20 15 21 21 22 23 24 23 24 24 15 25 25 14 26 26 123.2884 119.1479 117.4939 102.813 104.0679 108.3607 109.9684 112.9354 117.2745 110.3033 106.4437 107.045 110.9378 112.3741 109.4936 117.22 123.5447 119.1979 118.45 121.4761 120.0736 121.9182 123.564 114.5178 111.3015 112.2717 112.3884 107.3446 106.9357 106.2502 120.5428 120.0632 119.3939 119.4942 120.9139 119.5896 111.1665 110.4555 109.8285 109.7915 107.656 107.8437 119.9692 119.9577 120.0729 120.7215 119.4588 119.8196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 9 9 13 13 8 8 13 13 8 8 8 9 9 9 1 1 1 7 7 7 10 10 10 1 1 6 6 10 10 1 1 1 6 6 6 7 7 7 2 2 5 5 16 16 5 5 11 11 5 5 8 8 4 4 7 7 7 7 20 20 8 8 21 21 11 11 25 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 7 12 7 12 3 6 3 6 22 23 24 22 23 24 2 9 16 2 9 16 2 9 16 8 11 8 11 8 11 17 18 19 17 18 19 17 18 19 3 4 3 4 3 4 4 12 4 12 14 20 14 20 15 21 15 21 15 25 15 25 14 26 14 26 12 26 12 26 -22.8232 157.3719 160.2941 -19.5108 -175.6403 4.4214 1.2905 -178.6478 71.2881 -50.8497 -169.6757 -105.7745 132.0877 13.2617 171.2112 53.5188 -69.4296 60.8547 -56.8377 -179.7861 -72.2369 170.0707 47.1224 -68.8318 108.9206 40.6982 -141.5494 171.5279 -10.7197 -179.0231 -58.6609 61.0584 67.7632 -171.8746 -52.1553 -61.6837 58.6786 178.3979 95.292 -84.7708 -144.6885 35.2486 -20.0922 159.845 -2.0016 177.8062 -179.8557 -0.0479 -177.9026 1.9675 -0.1922 179.6778 179.9213 -0.6257 0.1195 179.5725 0.3599 -179.8046 -179.511 0.3245 0.0477 179.8937 -179.4126 0.4334 -0.2873 179.8672 179.8774 0.0319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 156 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 26 26 26 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= 6105 NPrTT= 30208 LenC2= 5864 LenP2D= 20375. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 5.71D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00601 0.00782 0.01025 0.01157 0.01344 0.01570 0.01807 0.02050 0.02097 0.02120 0.02127 0.02133 0.02136 0.02556 0.03259 0.04325 0.05738 0.05874 0.06303 0.07152 0.07194 0.07618 0.09440 0.10617 0.12187 0.14039 0.15398 0.15715 0.15990 0.16000 0.16000 0.16001 0.16007 0.16018 0.16030 0.16042 0.16274 0.17851 0.21699 0.21979 0.22514 0.22872 0.24578 0.24675 0.25006 0.25610 0.28847 0.29081 0.31210 0.31663 0.32194 0.32765 0.33390 0.33424 0.33449 0.33636 0.33661 0.34116 0.34715 0.34755 0.35051 0.35082 0.38516 0.40144 0.40753 0.41643 0.43979 0.45514 0.45924 0.46678 0.81242 RFO step: Lambda=-2.58141523D-07. 1 2 0.00100414 0.00000080 0.00000458 0.00000454 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4.09132 3.92072 2.38586 2.68992 2.65341 2.79361 2.88586 2.83327 2.88973 2.88073 2.07409 2.70889 2.67359 2.68087 2.08865 2.08114 2.08292 2.66148 2.06733 2.66253 2.06449 2.08838 2.08486 2.07824 2.67035 2.06788 2.06974 2.14244 2.09469 2.04603 1.73960 1.86279 1.81665 1.94990 2.00028 2.05361 1.90233 1.84605 1.79647 2.01233 1.97962 1.90954 2.07985 2.12588 2.07734 2.10543 2.09464 2.08274 2.14662 2.11718 2.01896 1.91662 1.94355 1.92547 1.90168 1.89429 1.88116 2.11961 2.08138 2.08220 2.10347 2.09988 2.07979 1.93671 1.92569 1.87533 1.91321 1.89871 1.91358 2.08098 2.09906 2.10315 2.10219 2.08313 2.09785 -0.23892 2.93193 2.91128 -0.20106 3.10276 -0.07015 -0.04721 3.06306 1.20294 -0.92111 -3.00654 -1.93051 2.22862 0.14319 -3.02514 1.18586 -1.03512 1.29505 -0.77713 -2.99812 -1.09718 3.11382 0.89283 -1.39759 1.72764 0.48690 -2.67105 2.85417 -0.30378 -3.08818 -0.98024 1.10782 1.31381 -2.86143 -0.77338 -1.03191 1.07602 -3.11910 1.59435 -1.51650 -2.58565 0.58669 -0.32979 2.84255 0.00671 3.11924 -3.11899 -0.00646 -3.12571 0.01407 -0.00045 3.13933 3.12029 -0.03143 0.00758 3.13904 0.00628 -3.13752 -3.13349 0.00590 -0.00174 3.13612 -3.13331 0.00454 -0.00519 3.14018 3.13862 0.00080 0.00004 -0.00003 0.00004 -0.00013 0.00008 -0.00002 0.00005 -0.00001 0.00010 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00005 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00006 -0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00002 0.00004 0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00004 -0.00003 -0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00104 0.00056 -0.00004 -0.00010 0.00014 -0.00001 -0.00048 -0.00031 0.00000 -0.00013 -0.00011 -0.00002 0.00010 0.00008 0.00009 -0.00001 0.00002 0.00006 0.00003 0.00010 0.00001 -0.00003 0.00005 -0.00007 0.00010 0.00004 0.00003 0.00000 0.00005 -0.00006 -0.00090 0.00001 -0.00016 0.00024 0.00027 0.00026 -0.00012 0.00006 -0.00019 0.00025 0.00000 -0.00006 0.00000 -0.00012 0.00011 0.00008 0.00003 -0.00012 0.00010 -0.00006 -0.00012 0.00004 0.00004 -0.00008 -0.00004 -0.00003 0.00006 0.00000 -0.00006 0.00006 0.00006 0.00002 -0.00008 -0.00001 0.00010 -0.00008 -0.00005 0.00005 -0.00002 -0.00008 0.00008 0.00001 0.00003 -0.00001 -0.00002 0.00071 0.00120 0.00073 0.00122 -0.00071 -0.00055 -0.00073 -0.00057 -0.00104 -0.00104 -0.00104 -0.00102 -0.00102 -0.00102 0.00036 0.00020 0.00005 0.00071 0.00055 0.00040 -0.00023 -0.00039 -0.00054 0.00040 0.00004 -0.00054 -0.00090 0.00044 0.00008 -0.00027 -0.00027 -0.00021 0.00077 0.00077 0.00083 -0.00023 -0.00022 -0.00016 0.00001 -0.00014 0.00005 -0.00010 0.00022 0.00007 -0.00006 -0.00054 0.00029 -0.00019 0.00028 0.00029 -0.00008 -0.00007 -0.00012 0.00009 0.00036 0.00057 0.00018 0.00021 0.00017 0.00020 -0.00027 0.00000 -0.00047 -0.00021 -0.00001 -0.00027 -0.00004 -0.00031 0.00075 -0.00028 -0.00003 -0.00029 0.00026 -0.00008 0.00046 0.00003 0.00017 0.00011 0.00005 0.00013 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 0.00002 -0.00006 -0.00005 0.00003 0.00005 -0.00001 0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00015 -0.00015 -0.00026 -0.00006 -0.00050 0.00012 0.00021 0.00028 0.00012 0.00001 -0.00018 -0.00027 0.00036 -0.00005 -0.00022 0.00019 0.00002 0.00020 -0.00013 -0.00007 -0.00021 0.00018 0.00003 -0.00011 -0.00007 -0.00007 0.00008 0.00010 0.00008 -0.00001 0.00006 -0.00005 0.00002 0.00012 -0.00014 -0.00008 0.00009 0.00008 -0.00015 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00011 0.00006 0.00010 0.00006 0.00003 -0.00001 -0.00018 -0.00015 -0.00012 -0.00009 -0.00069 -0.00051 -0.00064 -0.00075 -0.00058 -0.00070 -0.00045 -0.00037 -0.00040 -0.00029 -0.00021 -0.00024 -0.00109 -0.00101 -0.00103 0.00055 0.00059 0.00027 0.00032 0.00106 0.00111 -0.00173 -0.00175 -0.00174 -0.00124 -0.00125 -0.00125 -0.00201 -0.00203 -0.00202 0.00012 0.00010 0.00012 0.00010 0.00035 0.00033 -0.00017 -0.00013 -0.00021 -0.00017 -0.00012 -0.00017 -0.00008 -0.00012 0.00019 0.00032 0.00015 0.00028 0.00035 0.00026 0.00040 0.00031 0.00013 0.00005 0.00000 -0.00008 -0.00038 -0.00030 -0.00029 -0.00020 0.00179 0.00028 -0.00007 -0.00039 0.00040 -0.00009 -0.00002 -0.00028 0.00017 -0.00002 -0.00006 0.00011 0.00008 0.00009 0.00005 -0.00003 -0.00001 0.00008 -0.00004 0.00005 0.00004 0.00002 0.00004 -0.00005 0.00005 0.00002 0.00003 -0.00001 0.00021 -0.00020 -0.00116 -0.00005 -0.00065 0.00036 0.00048 0.00054 0.00000 0.00007 -0.00037 -0.00002 0.00037 -0.00010 -0.00021 0.00007 0.00014 0.00028 -0.00010 -0.00019 -0.00007 0.00016 -0.00008 -0.00008 -0.00003 -0.00015 0.00005 0.00007 0.00014 -0.00001 -0.00001 0.00001 0.00008 0.00014 -0.00021 -0.00009 0.00019 0.00000 -0.00019 0.00008 0.00001 -0.00010 0.00008 0.00001 0.00008 -0.00012 0.00004 0.00081 0.00126 0.00076 0.00122 -0.00088 -0.00070 -0.00084 -0.00066 -0.00173 -0.00156 -0.00168 -0.00177 -0.00160 -0.00172 -0.00010 -0.00017 -0.00035 0.00042 0.00034 0.00017 -0.00132 -0.00140 -0.00157 0.00095 0.00064 -0.00027 -0.00058 0.00150 0.00119 -0.00200 -0.00201 -0.00195 -0.00047 -0.00048 -0.00042 -0.00224 -0.00225 -0.00219 0.00014 -0.00004 0.00017 0.00000 0.00057 0.00040 -0.00022 -0.00067 0.00008 -0.00037 0.00016 0.00012 -0.00016 -0.00019 0.00007 0.00041 0.00051 0.00085 0.00053 0.00047 0.00057 0.00051 -0.00013 0.00005 -0.00047 -0.00029 -0.00039 -0.00057 -0.00033 -0.00051 4.09312 3.92100 2.38579 2.68953 2.65381 2.79352 2.88584 2.83300 2.88990 2.88071 2.07403 2.70901 2.67367 2.68096 2.08870 2.08111 2.08290 2.66156 2.06729 2.66259 2.06453 2.08840 2.08490 2.07819 2.67040 2.06791 2.06977 2.14244 2.09490 2.04582 1.73844 1.86274 1.81600 1.95026 2.00076 2.05415 1.90233 1.84612 1.79610 2.01231 1.97999 1.90944 2.07964 2.12595 2.07748 2.10571 2.09455 2.08255 2.14654 2.11734 2.01888 1.91654 1.94352 1.92533 1.90173 1.89436 1.88130 2.11960 2.08137 2.08221 2.10355 2.10002 2.07957 1.93663 1.92589 1.87533 1.91301 1.89879 1.91359 2.08088 2.09914 2.10316 2.10227 2.08302 2.09790 -0.23811 2.93319 2.91204 -0.19985 3.10188 -0.07085 -0.04805 3.06241 1.20121 -0.92267 -3.00822 -1.93228 2.22702 0.14147 -3.02523 1.18569 -1.03547 1.29547 -0.77679 -2.99795 -1.09851 3.11242 0.89126 -1.39665 1.72828 0.48663 -2.67163 2.85567 -0.30259 -3.09018 -0.98225 1.10587 1.31334 -2.86192 -0.77379 -1.03415 1.07377 -3.12129 1.59449 -1.51653 -2.58548 0.58669 -0.32922 2.84295 0.00648 3.11857 -3.11891 -0.00682 -3.12555 0.01419 -0.00060 3.13913 3.12036 -0.03102 0.00808 3.13989 0.00682 -3.13705 -3.13292 0.00640 -0.00187 3.13617 -3.13378 0.00425 -0.00558 3.13960 3.13829 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000026 0.004573 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.407622e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 10 10 10 11 11 12 12 13 13 13 14 14 15 5 6 9 8 9 13 6 7 10 9 16 8 11 12 17 18 19 14 20 15 21 22 23 24 15 25 26 2.165 2.0748 1.2625 1.4234 1.4041 1.4783 1.5271 1.4993 1.5292 1.5244 1.0976 1.4335 1.4148 1.4187 1.1053 1.1013 1.1022 1.4084 1.094 1.409 1.0925 1.1051 1.1033 1.0998 1.4131 1.0943 1.0953 -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 = 0.0001|-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 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 8 8 9 1 1 1 6 6 7 2 2 2 5 5 9 5 5 8 4 4 7 3 3 4 5 5 5 17 17 18 7 7 14 8 8 15 4 4 4 22 22 23 11 11 15 12 12 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 13 13 6 7 10 7 10 10 5 9 16 9 16 16 8 11 11 7 12 12 4 6 6 17 18 19 18 19 19 14 20 20 15 21 21 22 23 24 23 24 24 15 25 25 14 26 26 122.7529 120.0167 117.2286 99.6715 106.73 104.0865 111.721 114.6077 117.663 108.9953 105.7711 102.9304 115.298 113.4241 109.4087 119.1668 121.8037 119.023 120.6325 120.0142 119.3323 122.9921 121.3053 115.6778 109.8141 111.3574 110.3216 108.9585 108.535 107.7823 121.4447 119.2542 119.301 120.5201 120.3144 119.163 110.9655 110.3341 107.4485 109.6187 108.7881 109.6401 119.2312 120.2672 120.5016 120.4466 119.3548 120.1982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 13 13 8 8 13 13 8 8 8 9 9 9 1 1 1 7 7 7 10 10 10 1 1 6 6 10 10 1 1 1 6 6 6 7 7 7 2 2 5 5 16 16 5 5 11 11 5 5 8 8 4 4 7 7 7 7 20 20 8 8 21 21 11 11 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 7 12 7 12 3 6 3 6 22 23 24 22 23 24 2 9 16 2 9 16 2 9 16 8 11 8 11 8 11 17 18 19 17 18 19 17 18 19 3 4 3 4 3 4 4 12 4 12 14 20 14 20 15 21 15 21 15 25 15 25 14 26 14 26 12 26 12 -13.6891 167.9872 166.8038 -11.5199 177.7752 -4.0193 -2.7048 175.5006 68.9235 -52.7756 -172.2621 -110.6103 127.6906 8.2041 -173.3275 67.945 -59.3081 74.2012 -44.5263 -171.7795 -62.864 178.4085 51.1554 -80.0763 98.9866 27.8972 -153.0399 163.532 -17.4051 -176.9396 -56.1637 63.4733 75.276 -163.9481 -44.3111 -59.1242 61.6517 -178.7114 91.3496 -86.8888 -148.147 33.6147 -18.8955 162.8662 0.3842 178.7193 -178.705 -0.37 -179.0899 0.8059 -0.0257 179.8701 178.7796 -1.801 0.4341 179.8535 0.3601 -179.7665 -179.5357 0.3378 -0.0995 179.6862 -179.5256 0.2601 -0.2973 179.9188 179.8295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.93179999999984 AuxInfo=1/0/N:10,13,14,15,11,12,7,8,6,9,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1/rA:26BrBrO1NCCC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s7;s3s4s6;s5;s7;s8;s4;s11;s12s14;s6;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653935 0.000000 3.727257 3.531299 0.000000 3.152001 3.443512 2.295203 0.000000 2.038477 2.877579 3.600353 2.788563 0.000000 2.809854 1.959880 2.417039 2.472394 1.533946 0.000000 2.806914 3.203944 4.126654 2.448499 1.496713 2.482182 0.000000 3.269395 3.492370 3.600695 1.427119 2.492414 2.837126 1.422679 0.000000 3.003799 2.804615 1.211120 1.411784 2.521407 1.526684 2.920449 2.498288 0.000000 2.892687 3.405940 4.836999 4.286110 1.508363 2.536030 2.566009 3.848532 3.870324 0.000000 3.795360 4.053269 5.515696 3.725485 2.550803 3.723969 1.397904 2.432797 4.306089 2.974769 0.000000 4.470881 4.504403 4.735754 2.471464 3.793888 4.199360 2.450478 1.405823 3.750003 5.013750 2.809093 0.000000 4.139076 4.718854 2.753472 1.485791 4.224213 3.845332 3.782254 2.511929 2.477388 5.731745 4.924887 2.917310 0.000000 4.861967 4.941257 6.306207 4.228876 3.823183 4.832565 2.427005 2.802100 5.125137 4.370412 1.396949 2.428289 5.137412 0.000000 5.133395 5.128598 5.976716 3.737407 4.300545 5.017538 2.805864 2.419842 4.896975 5.211672 2.420395 1.395529 4.301861 1.398317 0.000000 3.064636 2.525126 2.594880 3.388477 2.215666 1.118194 3.472992 3.912461 2.172663 2.744687 4.646034 5.293903 4.625266 5.846670 6.109463 0.000000 3.908798 3.036115 5.285608 4.710233 2.167590 2.869731 2.874169 4.156365 4.300226 1.102362 3.034150 5.201421 6.194025 4.348284 5.268329 3.142285 0.000000 3.053369 4.406170 5.685282 4.873134 2.178170 3.499677 2.866581 4.235519 4.678752 1.100476 2.875628 5.245347 6.255545 4.217492 5.227002 3.751338 1.774699 0.000000 3.078270 3.789464 4.896039 4.833427 2.179455 2.764750 3.512812 4.665780 4.137044 1.100280 4.061975 5.929204 6.234271 5.458071 6.246514 2.508494 1.769875 1.760489 0.000000 4.070099 4.393422 6.158523 4.606896 2.788164 4.095750 2.161312 3.426164 4.964902 2.618711 1.090672 3.899679 5.889865 2.153286 3.404917 4.846176 2.570696 2.259005 3.690329 0.000000 5.150738 5.107302 4.870977 2.724657 4.666343 4.841707 3.442922 2.175007 4.085034 5.980740 3.896692 1.087718 2.597663 3.408816 2.151674 5.907892 6.185658 6.267321 6.836667 4.987217 0.000000 5.125788 4.876954 3.353309 2.146033 4.907714 4.431399 4.280808 2.904986 3.123157 6.387655 5.295773 2.927989 1.102323 5.302773 4.287881 5.275799 6.696189 6.951645 6.959795 6.318473 2.310771 0.000000 4.137187 5.556393 3.630873 2.137349 4.568350 4.516496 3.990392 2.753235 3.276385 6.053353 4.981081 2.895413 1.102570 5.056861 4.164585 5.302749 6.616063 6.401396 6.604748 5.957050 2.520429 1.803839 0.000000 4.346737 5.062903 2.303514 2.134855 4.668202 4.046590 4.543303 3.426845 2.536375 6.145302 5.796707 4.008435 1.109714 6.151764 5.390197 4.598362 6.671560 6.744738 6.472023 6.690537 3.694601 1.785670 1.788004 0.000000 5.738114 5.779388 7.376744 5.316958 4.704576 5.791830 3.410911 3.890189 6.187380 5.002844 2.157194 3.412056 6.198116 1.088095 2.159652 6.765309 4.878618 4.689778 6.097107 2.475632 4.302439 6.322805 6.064947 7.225439 0.000000 6.147936 6.065882 6.876063 4.620315 5.391341 6.068959 3.896786 3.407423 5.853842 6.276863 3.407863 2.152925 4.943013 2.159298 1.090933 7.170290 6.290097 6.243300 7.323298 4.302465 2.469158 4.765123 4.710633 6.052164 2.486057 0.000000 0.4001271 0.3634264 0.3102783 -9.96638 -9.93576 -9.93415 -9.92005 -9.91968 -9.91901 -9.91362 -9.91249 -0.99746 -0.89139 -0.82185 -0.79192 -0.76066 -0.70936 -0.69756 -0.68569 -0.67998 -0.63368 -0.59529 -0.57968 -0.54143 -0.50824 -0.49493 -0.45537 -0.44919 -0.43566 -0.42525 -0.41529 -0.41048 -0.40252 -0.38955 -0.38728 -0.36680 -0.35799 -0.35423 -0.35401 -0.34547 -0.32770 -0.32232 -0.31659 -0.28045 -0.26582 -0.25798 -0.25723 -0.24922 -0.23507 -0.22563 -0.20360 -0.09576 -0.06781 -0.04690 -0.03399 0.00590 0.02587 0.03791 0.04085 0.05486 0.05932 0.06454 0.06986 0.08775 0.09405 0.10170 0.11263 0.11543 0.12564 0.12777 0.13757 0.14309 0.15520 0.16138 0.16898 0.17549 0.17731 0.18868 0.19604 0.20959 0.21848 0.23268 0.23617 0.25281 0.26516 0.27330 0.28778 0.29162 0.30813 0.31476 0.32376 0.33549 0.34183 0.34695 0.35294 0.36150 0.36447 0.36637 0.37843 0.38132 0.38903 0.39695 0.40399 0.40701 0.40893 0.41648 0.42100 0.43623 0.44688 0.46244 0.46342 0.47422 0.48576 0.48895 0.50735 0.51636 0.52829 0.54632 0.54792 0.57440 0.59358 0.60105 0.62753 0.63386 0.66576 0.69531 0.69852 0.71952 0.74667 0.79396 0.81603 0.86536 0.87447 0.90598 0.90756 0.93532 0.95570 0.96236 0.98691 0.99464 1.01320 1.06243 1.08393 1.08687 1.09571 1.11524 1.13181 1.16080 1.17030 1.19625 1.22537 1.25430 1.32929 1.37415 1.47290 1.50321 1.66995 6.77780 8.03461 22.30160 22.43568 22.52200 22.54801 22.57638 22.59552 22.60638 22.64550 22.67675 22.70338 22.78694 31.52986 41.55000 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 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21641 0.76181 1.33867 1.35279 0.95379 0.51251 0.51854 0.20896 0.03515 0.03690 0.02021 1.21445 0.77022 1.36033 1.36805 0.92620 0.50586 0.53091 0.16479 0.02796 0.03086 0.01932 1.13244 0.85922 0.97239 0.84140 1.12080 1.25249 1.03908 0.23558 0.36843 0.35449 1.15918 0.83101 0.81836 0.73171 0.96052 0.97855 1.14246 0.05574 0.12015 0.39632 1.17453 0.81379 0.72280 0.68224 0.88996 0.92080 0.70299 0.12026 0.12837 0.13504 1.17449 0.81381 0.71851 0.82617 0.93445 0.90701 0.72733 0.30356 0.20204 0.06622 1.17428 0.81386 0.74972 0.34539 0.90919 0.89837 0.81835 -0.17812 -0.19198 0.20078 1.17435 0.81388 0.76175 0.33012 0.84450 0.92782 0.81214 -0.04323 -0.11053 0.17008 1.17447 0.81405 0.78582 0.22478 0.85612 0.89130 0.76395 0.05636 0.08062 0.14671 1.17418 0.81424 0.72301 0.71132 0.94495 0.85206 0.94016 0.23880 0.12285 0.19506 1.17434 0.81398 0.75202 0.57131 0.91887 0.95262 0.76353 0.02771 0.18318 0.22596 1.17430 0.81403 0.74984 0.53630 0.91421 0.94533 0.78933 0.02552 0.15674 0.24951 1.17423 0.81437 0.73170 0.71978 0.98776 0.76945 0.93493 0.24364 0.08888 0.18692 1.17435 0.81411 0.75218 0.52547 0.93677 0.92135 0.77396 0.13310 -0.00409 0.24179 1.17439 0.81408 0.75547 0.53929 0.93362 0.93148 0.75378 0.09098 0.00882 0.23124 0.49863 0.14470 0.50582 0.24752 0.50946 0.23991 0.50921 0.23728 0.51895 0.23613 0.51815 0.22874 0.51194 0.25348 0.51023 0.24560 0.50007 0.22145 0.51854 0.24527 0.51765 0.24796 3.8281 -0.3332 -0.1361 3.8450 -111.2238 -92.3379 -113.5169 4.8389 -2.1827 2.9798 -5.5310 13.3550 -7.8240 4.8389 -2.1827 2.9798 125.2010 56.6954 22.7212 28.9717 -2.4535 4.6801 18.0966 24.4934 9.1330 -3.1206 -1942.2561 -1360.3165 -1111.0437 21.9494 -40.9233 -50.3906 -4.8558 -8.9835 -5.3884 -549.5531 -552.4766 -453.9878 -4.9123 -9.7215 -30.7513 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 0 321.93179999999984 AuxInfo=1/0/N:10,13,14,15,11,12,7,8,6,9,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1/rA:26BrBrO1NCCC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s7;s3s4s6;s5;s7;s8;s4;s11;s12s14;s6;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.827631 0.000000 3.990046 3.575349 0.000000 3.617103 3.547698 2.344395 0.000000 2.165036 2.949459 3.691348 2.890706 0.000000 2.851388 2.074754 2.432682 2.479996 1.527129 0.000000 2.967173 3.450143 4.182900 2.482023 1.499304 2.504947 0.000000 3.595846 3.707505 3.643816 1.423443 2.529359 2.841703 1.433484 0.000000 3.272419 2.889241 1.262541 1.404122 2.577905 1.524418 2.928138 2.482015 0.000000 2.938935 3.369647 4.949534 4.387741 1.529179 2.572027 2.591364 3.886955 3.948315 0.000000 3.840548 4.400882 5.595878 3.762369 2.546643 3.794193 1.414802 2.454474 4.338626 2.983874 0.000000 4.779154 4.800977 4.801221 2.461509 3.828296 4.238251 2.461687 1.418657 3.756206 5.041116 2.814864 0.000000 4.736189 4.733677 2.780324 1.478313 4.349826 3.837918 3.821761 2.513356 2.460983 5.859293 4.957540 2.884076 0.000000 4.970572 5.351102 6.408236 4.268689 3.843266 4.927009 2.462563 2.845469 5.174207 4.384796 1.408393 2.449440 5.159346 0.000000 5.354542 5.514837 6.067344 3.752949 4.335707 5.097069 2.836651 2.455178 4.931190 5.238583 2.433955 1.408952 4.287449 1.413087 0.000000 2.964936 2.555063 2.569059 3.378535 2.206668 1.097559 3.474606 3.891466 2.154174 2.819898 4.695829 5.301786 4.605926 5.914994 6.158512 0.000000 3.969951 3.005444 5.380817 4.717443 2.169288 2.953868 2.861286 4.113504 4.348353 1.105264 3.040057 5.141695 6.186553 4.332179 5.228817 3.316116 0.000000 3.016769 4.421458 5.782419 4.999118 2.185831 3.507416 2.901647 4.301921 4.744797 1.101292 2.873857 5.299407 6.432114 4.228444 5.269241 3.765523 1.795929 0.000000 3.080193 3.581537 4.967536 4.916743 2.173481 2.726530 3.518263 4.684464 4.182306 1.102232 4.066449 5.945329 6.358457 5.471198 6.268232 2.522158 1.791940 1.780225 0.000000 3.985901 4.719156 6.232470 4.647464 2.758204 4.162172 2.170531 3.445339 4.996612 2.605561 1.093982 3.908831 5.932119 2.165284 3.423554 4.900770 2.620756 2.200784 3.679039 0.000000 5.512939 5.370836 4.928823 2.697897 4.710735 4.873054 3.456822 2.184186 4.084769 6.014945 3.907217 1.092481 2.524441 3.432214 2.163053 5.907501 6.119147 6.334108 6.858995 5.001162 0.000000 5.674238 4.852827 3.454410 2.139113 4.966256 4.415940 4.274883 2.890622 3.140379 6.412093 5.280553 2.904773 1.105121 5.291897 4.263742 5.255255 6.567426 7.028332 6.977056 6.304010 2.286795 0.000000 4.789773 5.630757 3.602299 2.129810 4.746969 4.521562 4.066169 2.769652 3.237142 6.264893 5.042532 2.833092 1.103260 5.084483 4.128470 5.287709 6.688333 6.674682 6.823957 6.038959 2.372306 1.804775 0.000000 4.939350 4.952882 2.245625 2.090419 4.771835 3.982617 4.553649 3.396132 2.464061 6.262654 5.808195 3.959831 1.099757 6.156375 5.361637 4.529337 6.654390 6.913082 6.590182 6.712197 3.616507 1.792658 1.800630 0.000000 5.791992 6.216122 7.487060 5.362961 4.721144 5.899155 3.451225 3.939739 6.245230 5.009928 2.175917 3.442447 6.224638 1.094276 2.182647 6.849043 4.874456 4.683163 6.106700 2.495359 4.335647 6.314887 6.096940 7.236040 0.000000 6.375595 6.468300 6.965244 4.626974 5.430886 6.153949 3.931887 3.442003 5.887026 6.306514 3.430068 2.167421 4.907633 2.180223 1.095260 7.224322 6.250124 6.290989 7.348848 4.332416 2.478231 4.730796 4.635789 6.005983 2.519411 0.000000 0.3745464 0.3359940 0.2833751 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6105 NPrTT= 30208 LenC2= 5862 LenP2D= 20271. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 6.02D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -581.511253722624 -581.229615214151 0.281638508473 -581.604410373155 -0.374795159003 -581.729985835688 -0.125575462533 -581.775422407892 -0.045436572204 -581.780546582539 -0.005124174647 -581.781229911976 -0.000683329437 -581.781324369830 -0.000094457854 -581.781330634089 -0.000006264259 -581.781331770009 -0.000001135920 -581.781331868045 -0.000000098036 -581.781331875572 -0.000000007527 -581.781331876231 -0.000000000658 -581.781331876517 -0.000000000286 -581.781331876518 -0.000000000002 -581.781331876519 0.000000000000 -581.781331877 16 5.617202736757e+02 -3.247705156996e+03 1.151960620558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699043. IVT= 111518 IEndB= 111518 NGot= 402653184 MDV= 286633742 LenX= 286633742 LenY= 286603025 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.50608344e+00 -1.31103405e-01 -5.35525008e-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 35 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008280567 -0.007895502 0.024293074 0.000876299 -0.003643781 -0.027413107 -0.066627674 0.028205845 0.004175642 0.005545776 0.010587091 -0.001055830 0.000080662 -0.000032715 -0.011845282 -0.011181522 -0.001998415 0.021382158 0.000267040 0.002430382 -0.000242728 -0.012882273 0.001661971 -0.002071786 0.058630619 -0.020088319 -0.000855783 0.003239803 -0.015420684 0.000927393 -0.000888303 -0.008386969 0.000175327 -0.004877669 0.005733911 0.002095085 -0.006162300 -0.000827927 0.001080924 0.009921938 -0.004274034 -0.001378231 0.010005636 0.005445627 -0.001035888 0.009583974 0.006810139 -0.001432780 0.000854513 0.002212556 -0.003058361 0.001733074 0.001027810 0.001625063 -0.003270585 0.002518128 0.001360914 -0.000299232 -0.002363173 -0.000113006 -0.000948401 0.003536938 0.000135300 0.001096051 0.001430277 -0.001254248 0.002532709 -0.001424816 -0.000640671 0.004551222 -0.005213858 -0.003693643 0.004097090 -0.001916823 -0.000667807 0.002402117 0.001886341 -0.000491730 0.066627674 0.012713061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -581.796993367652 -581.797011227154 -0.000017859503 -581.797007655250 0.000003571904 -581.797011584553 -0.000003929303 -581.797011707478 -0.000000122925 -581.797011715841 -0.000000008363 -581.797011716675 -0.000000000834 -581.797011716751 -0.000000000076 -581.797011716772 -0.000000000021 -581.797011717 9 5.611801945624e+02 -3.216508670712e+03 1.136552693544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699043. IVT= 111518 IEndB= 111518 NGot= 402653184 MDV= 286633742 LenX= 286633742 LenY= 286603025 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758375 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-0.22544 -0.46930 0.76844 0.71881 -0.06885 0.00920 0.00871 0.22362 0.14347 -0.01455 0.30124 0.24080 -0.01988 0.32578 1.27779 0.23591 -0.04596 -1.82697 -1.44037 -0.04406 -0.59838 0.53732 0.43285 -0.85720 0.21901 0.08242 0.87652 -0.92619 0.07870 0.68949 0.41692 -0.77433 -0.36131 0.19756 0.29172 0.26028 0.05506 0.04590 -0.45628 0.63155 0.05459 -0.72942 1.17923 -2.32037 0.30060 -2.46302 -0.06445 -0.31446 0.59695 0.13116 0.17737 0.05473 0.13585 0.09325 0.42175 -0.37956 -0.05348 0.44348 0.00017 0.77995 -1.59938 -0.06951 -0.47384 0.74369 -0.78663 0.13920 -0.50398 -1.74094 -0.54484 -1.45495 0.20116 0.01110 1.45164 2.29555 -0.97868 1.50016 -2.45137 -0.48981 -0.23871 0.11802 -0.09299 -0.07675 0.00475 0.09598 -0.01048 0.02089 -0.08615 -0.00277 -0.00880 0.01100 0.09164 -0.03920 -0.06030 -0.01855 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21806 0.76359 1.33199 1.34945 0.94780 0.53560 0.55108 0.24230 0.03603 0.03517 0.02023 1.21670 0.76821 1.36617 1.36313 0.90723 0.54066 0.54812 0.19012 0.02915 0.03149 0.01901 1.13254 0.85914 0.97567 0.86763 1.08641 1.25849 1.02581 0.25555 0.39228 0.36631 1.15918 0.83102 0.82177 0.72341 0.96493 0.97204 1.14725 0.05744 0.09123 0.41015 1.17465 0.81379 0.73280 0.67071 0.88864 0.91932 0.65876 0.08191 0.08232 0.19880 1.17457 0.81379 0.72840 0.80992 0.94661 0.90467 0.68408 0.25995 0.16775 0.14440 1.17430 0.81390 0.74931 0.38140 0.90718 0.89059 0.81755 -0.17288 -0.21825 0.18987 1.17437 0.81388 0.76161 0.36053 0.84490 0.92389 0.80609 -0.04186 -0.09657 0.17478 1.17451 0.81408 0.78759 0.23237 0.84535 0.88597 0.75555 0.04622 0.09248 0.14328 1.17421 0.81425 0.72461 0.71329 0.94619 0.84241 0.93491 0.23100 0.12237 0.18886 1.17437 0.81399 0.75312 0.57977 0.91358 0.95068 0.75239 0.01737 0.17014 0.23030 1.17432 0.81405 0.74918 0.54615 0.90705 0.94111 0.78674 0.01590 0.15482 0.26129 1.17422 0.81435 0.73276 0.72299 0.99783 0.75284 0.94819 0.24107 0.07793 0.19152 1.17438 0.81413 0.75214 0.53806 0.93451 0.91402 0.76753 0.12842 0.00195 0.24400 1.17442 0.81409 0.75642 0.55139 0.93109 0.92653 0.74225 0.09141 0.01416 0.23172 0.50506 0.12719 0.50417 0.24581 0.50897 0.24271 0.50834 0.23747 0.51676 0.24473 0.51637 0.22854 0.51003 0.25224 0.50984 0.24634 0.50234 0.21189 0.51502 0.24856 0.51515 0.25031 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 Br Br O N C C C C C C C C C C C H H H H H H H H H H H -0.031300 0.019994 -0.219832 -0.178398 -0.221713 -0.634135 0.467003 0.278390 0.222603 -0.692113 -0.355721 -0.350600 -0.653684 -0.269158 -0.233495 0.367746 0.250022 0.248318 0.254191 0.238514 0.255086 0.237732 0.243813 0.285768 0.236422 0.234544 0.00000 1.86243649e+00 8.33337733e-02 -2.85837363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7338 0.2118 -0.7265 4.7939 -111.8401 -92.4501 -115.7414 4.4457 -1.1572 2.6884 -5.1629 14.2271 -9.0642 4.4457 -1.1572 2.6884 151.2567 80.4233 2.6827 36.7727 4.1554 -1.8516 23.9361 30.5633 -0.5232 -0.5972 -2075.5238 -1503.0285 -1138.3254 -6.6281 -61.5391 -84.5957 41.2363 -33.1617 37.2177 -597.0376 -584.8919 -485.8544 0.5848 -14.9415 -37.8772 0 -581.7970117 6.249E-9 5.65E-5 -3.8384778,10.5775046,-6.7390268,3.3052728,-0.8603599,1.9987955 C01 [X(C11H11Br2N1O1)] 1.8624365 0.0833338 -0.2858374 @ -0.000070679 0.000001289 0.000027607 -0.000015415 -0.000006814 0.000020590 -0.000030187 0.000015495 0.000029034 0.000238178 0.000059883 0.000014445 0.000129218 0.000127685 -0.000169760 -0.000031174 0.000010684 0.000000146 0.000047741 -0.000037565 0.000021111 -0.000225784 0.000001426 -0.000004716 -0.000058427 -0.000083292 -0.000023907 0.000005738 -0.000169351 0.000042922 -0.000033502 -0.000035210 0.000015021 -0.000020538 0.000002224 0.000009160 -0.000069697 -0.000041701 0.000024041 0.000045025 0.000017196 0.000005774 0.000018116 -0.000015248 0.000000964 -0.000002800 0.000035276 -0.000024320 -0.000009087 0.000015091 -0.000009680 0.000008350 0.000020735 -0.000011919 -0.000000588 0.000017863 0.000018397 0.000007816 0.000015735 0.000016031 0.000019564 0.000016752 0.000019346 0.000015161 0.000012347 -0.000001756 0.000012533 0.000013568 -0.000008657 0.000012692 -0.000008232 -0.000019420 0.000006183 -0.000002052 -0.000009234 0.000001562 0.000016218 0.000018780 321.93179999999984 AuxInfo=1/0/N:10,13,14,15,11,12,7,8,6,9,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1/rA:26BrBrO1NCCC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s7;s3s4s6;s5;s7;s8;s4;s11;s12s14;s6;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000268292 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11Br2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.93179999999984 0 1 AuxInfo=1/0/N:10,13,14,15,11,12,7,8,6,9,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1/rA:26BrBrO1NCCC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s7;s3s4s6;s5;s7;s8;s4;s11;s12s14;s6;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11374.inp" -scrdir="/scratch/" chk=000268292-Freq.chk nprocshared=4 mem=7GB #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 000268292 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 79 79 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000318 0.000112 0.029389 0.009381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.430316e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.9787454875 174 394 174 53 53 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 26 26 26 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 0 321.93179999999984 AuxInfo=1/0/N:10,13,14,15,11,12,7,8,6,9,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1/rA:26BrBrO1NCCC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s7;s3s4s6;s5;s7;s8;s4;s11;s12s14;s6;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.827631 0.000000 3.990046 3.575349 0.000000 3.617103 3.547699 2.344395 0.000000 2.165035 2.949459 3.691348 2.890706 0.000000 2.851388 2.074754 2.432681 2.479996 1.527129 0.000000 2.967173 3.450143 4.182899 2.482023 1.499305 2.504947 0.000000 3.595846 3.707506 3.643816 1.423444 2.529359 2.841702 1.433484 0.000000 3.272419 2.889241 1.262541 1.404122 2.577905 1.524418 2.928138 2.482015 0.000000 2.938935 3.369646 4.949534 4.387741 1.529179 2.572027 2.591364 3.886955 3.948315 0.000000 3.840548 4.400882 5.595878 3.762370 2.546644 3.794193 1.414803 2.454474 4.338627 2.983874 0.000000 4.779154 4.800977 4.801221 2.461509 3.828297 4.238250 2.461687 1.418657 3.756207 5.041116 2.814864 0.000000 4.736189 4.733677 2.780325 1.478313 4.349826 3.837918 3.821760 2.513356 2.460984 5.859293 4.957540 2.884076 0.000000 4.970572 5.351102 6.408236 4.268690 3.843267 4.927010 2.462563 2.845470 5.174208 4.384796 1.408393 2.449440 5.159346 0.000000 5.354542 5.514838 6.067345 3.752950 4.335708 5.097070 2.836651 2.455178 4.931191 5.238583 2.433955 1.408952 4.287449 1.413088 0.000000 2.964936 2.555062 2.569059 3.378536 2.206668 1.097559 3.474606 3.891467 2.154174 2.819898 4.695830 5.301786 4.605926 5.914995 6.158513 0.000000 3.969951 3.005444 5.380817 4.717443 2.169288 2.953869 2.861286 4.113505 4.348353 1.105263 3.040058 5.141695 6.186554 4.332179 5.228818 3.316116 0.000000 3.016770 4.421458 5.782419 4.999119 2.185831 3.507417 2.901648 4.301922 4.744798 1.101293 2.873857 5.299407 6.432114 4.228444 5.269241 3.765524 1.795928 0.000000 3.080193 3.581536 4.967535 4.916743 2.173481 2.726530 3.518263 4.684464 4.182306 1.102232 4.066450 5.945329 6.358458 5.471199 6.268233 2.522158 1.791940 1.780226 0.000000 3.985901 4.719155 6.232469 4.647464 2.758204 4.162172 2.170531 3.445339 4.996611 2.605561 1.093982 3.908831 5.932119 2.165284 3.423555 4.900770 2.620755 2.200783 3.679039 0.000000 5.512939 5.370836 4.928822 2.697896 4.710735 4.873054 3.456821 2.184185 4.084769 6.014944 3.907217 1.092480 2.524441 3.432214 2.163053 5.907501 6.119147 6.334107 6.858995 5.001162 0.000000 5.674238 4.852827 3.454411 2.139113 4.966257 4.415940 4.274882 2.890622 3.140379 6.412093 5.280553 2.904773 1.105121 5.291897 4.263743 5.255255 6.567427 7.028333 6.977056 6.304010 2.286795 0.000000 4.789772 5.630756 3.602299 2.129810 4.746969 4.521562 4.066168 2.769651 3.237142 6.264893 5.042532 2.833092 1.103259 5.084483 4.128471 5.287708 6.688333 6.674682 6.823957 6.038959 2.372306 1.804775 0.000000 4.939350 4.952882 2.245625 2.090418 4.771835 3.982617 4.553648 3.396132 2.464062 6.262654 5.808195 3.959831 1.099757 6.156376 5.361638 4.529337 6.654391 6.913083 6.590183 6.712197 3.616506 1.792658 1.800629 0.000000 5.791992 6.216122 7.487060 5.362961 4.721144 5.899154 3.451225 3.939739 6.245230 5.009928 2.175916 3.442447 6.224638 1.094275 2.182647 6.849043 4.874456 4.683163 6.106700 2.495359 4.335647 6.314886 6.096940 7.236040 0.000000 6.375595 6.468301 6.965244 4.626974 5.430886 6.153949 3.931887 3.442004 5.887027 6.306514 3.430068 2.167421 4.907633 2.180224 1.095260 7.224322 6.250124 6.290989 7.348848 4.332416 2.478231 4.730796 4.635789 6.005984 2.519411 0.000000 C11H11Br2NO 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 0 321.93179999999984 AuxInfo=1/0/N:10,13,14,15,11,12,7,8,6,9,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.1/rA:26BrBrO1NCCC3C3C3CC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s7;s3s4s6;s5;s7;s8;s4;s11;s12s14;s6;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3745463 0.3359940 0.2833751 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= 6105 NPrTT= 30208 LenC2= 5862 LenP2D= 20271. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 6.02D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -581.532674260230 -581.505478065970 0.027196194260 -581.419974556163 0.085503509807 -581.510780131573 -0.090805575411 -581.770479949545 -0.259699817972 -581.789414627458 -0.018934677913 -581.795862732249 -0.006448104791 -581.796877866912 -0.001015134663 -581.796990102126 -0.000112235214 -581.797016523607 -0.000026421481 -581.797017810893 -0.000001287286 -581.797018302411 -0.000000491518 -581.797018338904 -0.000000036493 -581.797018345717 -0.000000006813 -581.797018346508 -0.000000000791 -581.797018346655 -0.000000000147 -581.797018346674 -0.000000000020 -581.797018347 17 5.611800235110e+02 -3.216508564524e+03 1.136552777179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699327. IVT= 111802 IEndB= 111802 NGot= 939524096 MDV= 823504370 LenX= 823504370 LenY= 823473653 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523658 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595431. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 7.92D-15 1.23D-09 XBig12= 4.29D+02 9.33D+00. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.92D-15 1.23D-09 XBig12= 9.63D+01 1.74D+00. 78 vectors produced by pass 2 Test12= 7.92D-15 1.23D-09 XBig12= 5.50D-01 1.52D-01. 78 vectors produced by pass 3 Test12= 7.92D-15 1.23D-09 XBig12= 3.57D-04 1.75D-03. 59 vectors produced by pass 4 Test12= 7.92D-15 1.23D-09 XBig12= 6.20D-08 2.55D-05. 6 vectors produced by pass 5 Test12= 7.92D-15 1.23D-09 XBig12= 5.97D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 7.92D-15 1.23D-09 XBig12= 1.61D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.059 12.154 171.609 12.684 7.265 158.875 336.718 27.458 354.287 45.729 43.556 319.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1629.400S Thu Mar 1 15:27:24 2018 -18.75837 -14.06946 -10.02700 -10.00372 -9.98780 -9.97864 -9.94473 -9.94055 -9.93082 -9.92985 -9.92843 -9.92383 -9.91637 -0.97528 -0.89602 -0.81465 -0.78897 -0.74345 -0.70898 -0.70323 -0.68790 -0.68320 -0.64071 -0.60145 -0.58457 -0.54603 -0.51288 -0.49836 -0.45929 -0.44552 -0.44024 -0.42564 -0.41754 -0.41429 -0.40243 -0.39010 -0.38643 -0.36653 -0.36098 -0.35980 -0.35601 -0.34193 -0.33060 -0.32577 -0.30981 -0.28287 -0.26129 -0.25720 -0.25385 -0.24768 -0.24006 -0.22651 -0.21155 -0.12359 -0.08588 -0.05755 -0.04267 0.00012 0.02583 0.03729 0.04205 0.05600 0.05734 0.06085 0.06513 0.08609 0.08997 0.09519 0.10587 0.10990 0.11815 0.12603 0.13051 0.14350 0.15272 0.15632 0.16441 0.16774 0.17090 0.18599 0.19570 0.19889 0.21204 0.22603 0.22838 0.25568 0.25680 0.27108 0.28004 0.28852 0.29528 0.30711 0.31444 0.33177 0.33362 0.33547 0.34298 0.35059 0.35593 0.36480 0.36867 0.37367 0.38344 0.38769 0.39463 0.39880 0.40240 0.41237 0.42110 0.42432 0.43818 0.45094 0.46353 0.47106 0.48123 0.48513 0.49693 0.49990 0.51133 0.54019 0.55035 0.56015 0.57908 0.59501 0.60883 0.62565 0.65930 0.68865 0.69276 0.71737 0.73154 0.80290 0.81473 0.84908 0.87003 0.90232 0.90694 0.92898 0.95563 0.96930 0.98097 0.98496 1.00967 1.05815 1.07447 1.08947 1.09088 1.11035 1.12696 1.13800 1.17065 1.17850 1.20856 1.24744 1.31110 1.35597 1.46259 1.49759 1.67601 6.23144 7.42578 22.28870 22.42579 22.50830 22.54465 22.56385 22.58454 22.59561 22.62872 22.66058 22.68929 22.76353 31.51059 41.54666 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 Br Br O N C C C C C C C C C C C H H H H H H H H H H H -0.031154 0.020050 -0.219857 -0.178340 -0.222096 -0.634225 0.467015 0.278201 0.222566 -0.691984 -0.355371 -0.350586 -0.653609 -0.269169 -0.233495 0.367798 0.250006 0.248290 0.254188 0.238460 0.255076 0.237731 0.243822 0.285727 0.236415 0.234538 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 Br Br O N C C C C C C C C C C C -0.031154 0.020050 -0.219857 -0.178340 -0.222096 -0.266427 0.467015 0.278201 0.222566 0.060500 -0.116911 -0.095510 0.113672 -0.032753 0.001043 0.00000 -1.48860083e+00 -8.24478819e-01 -8.13155830e-01 1.75059128e+02 1.21543178e+01 1.71608782e+02 1.26841738e+01 7.26539640e+00 1.58875153e+02 -13.1757 -7.7712 -0.0006 -0.0005 -0.0003 5.4489 50.7956 66.9296 89.7921 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.7801 66.9140 89.7918 102.1732 124.1793 138.3240 172.1991 226.2327 231.9666 243.7450 266.7449 286.7473 305.9725 338.8594 379.7914 406.0620 428.7597 449.3981 492.2873 509.7646 542.9955 561.7555 620.7667 654.8008 696.7541 721.9477 760.5942 766.0545 774.3214 869.6974 898.2147 950.9689 965.0071 987.2726 1030.7104 1043.3718 1054.5669 1069.1876 1122.4406 1133.0375 1143.4066 1163.9668 1182.2229 1184.7525 1254.1161 1284.3158 1300.4794 1320.6348 1337.8116 1388.9359 1395.4201 1426.7716 1449.2701 1462.4710 1471.2784 1478.7490 1492.1363 1500.0952 1585.6398 1601.3963 1619.6356 2992.4488 2999.1328 3081.4355 3096.9067 3114.7136 3128.0207 3139.2613 3140.1182 3153.8567 3170.6686 3182.1567 7.2040 5.5031 8.1742 10.2171 3.5114 10.6947 23.0714 3.4876 1.1206 2.2587 2.5356 1.5551 3.4447 4.0159 4.4173 5.9598 4.1673 6.3992 5.9834 4.7863 3.8361 3.9226 4.3257 6.1432 5.4073 6.8072 2.7962 1.5629 3.7969 1.4943 2.9134 1.3926 2.2719 1.3337 2.2970 2.2218 3.1535 2.3216 1.3251 1.5848 1.6134 1.3726 1.3105 1.5269 2.1539 2.5428 3.3675 2.2124 2.5681 8.4312 1.1950 1.2335 1.8334 1.1728 1.2058 1.1950 1.6225 1.1598 6.9706 8.0245 6.9121 1.0356 1.0372 1.1013 1.0977 1.1004 1.0993 1.0885 1.0861 1.0902 1.0956 1.0973 0.0109 0.0145 0.0388 0.0628 0.0319 0.1206 0.4031 0.1052 0.0355 0.0791 0.1063 0.0753 0.1900 0.2717 0.3754 0.5790 0.4514 0.7614 0.8543 0.7328 0.6664 0.7293 0.9821 1.5519 1.5467 2.0904 0.9531 0.5404 1.3413 0.6659 1.3849 0.7420 1.2465 0.7659 1.4377 1.4251 2.0663 1.5637 0.9836 1.1987 1.2428 1.0956 1.0792 1.2628 1.9960 2.4712 3.3555 2.2734 2.7080 9.5831 1.3710 1.4794 2.2688 1.4779 1.5378 1.5396 2.1284 1.5377 10.3260 12.1246 10.6830 5.4638 5.4966 6.1611 6.2029 6.2897 6.3376 6.3200 6.3097 6.3891 6.4894 6.5465 0.1785 2.1133 1.2627 0.7050 1.0163 1.1712 5.1657 0.3882 0.1678 7.4930 2.6127 1.0791 0.6948 1.6965 9.4330 6.3034 25.2321 12.1386 73.7744 23.9441 4.9086 31.0559 18.2609 7.6246 13.9000 5.5512 23.3319 51.5346 2.2184 2.0589 14.2903 0.8610 6.0122 0.0964 27.1294 19.4135 12.7137 6.9770 2.1935 2.2316 26.0330 17.7704 1.3947 2.5849 5.8707 25.4227 46.8624 29.9713 107.2875 10.7179 22.5943 22.3684 44.1873 1.9919 44.0029 87.0638 34.8785 9.7970 31.7591 360.2733 11.6660 36.4020 6.5286 18.1410 9.2287 11.4480 0.9744 0.2199 1.9465 9.1907 20.9503 10.8461 35 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 -0.09 0.14 0.08 0.04 -0.01 -0.13 0.01 0.00 -0.12 -0.01 -0.02 -0.06 0.00 -0.02 -0.02 0.03 -0.05 -0.02 0.02 -0.05 -0.03 0.02 -0.02 -0.09 0.00 0.00 -0.12 -0.02 -0.11 0.07 0.07 -0.12 0.05 0.05 0.05 -0.22 -0.05 -0.19 0.16 0.11 -0.19 0.15 0.10 -0.07 0.03 0.07 -0.04 -0.15 0.00 0.03 -0.09 -0.04 0.04 -0.16 -0.05 -0.12 0.09 0.08 -0.13 0.04 0.04 -0.01 -0.22 -0.16 0.09 -0.21 0.05 0.12 -0.33 -0.07 -0.25 0.25 0.15 -0.25 0.22 0.14 0.03 0.10 -0.05 -0.08 -0.03 0.06 -0.05 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