Gaussian 09 GINC-KIMIK2021 CBGUSER 000225532 EM64L-G09RevD.01 9-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:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9849.inp" -scrdir="/scratch/" chk=000225532.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225532 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 3 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 13 14 14 15 15 16 11 7 29 4 5 17 18 6 7 11 12 8 19 9 10 13 10 20 21 14 15 22 23 24 25 16 26 16 27 28 1.9134 1.3801 0.9864 1.5029 1.5031 1.1195 1.1115 1.3949 1.4144 1.4035 1.4053 1.4079 1.0901 1.3977 1.4002 1.4948 1.3987 1.0851 1.0886 1.3966 1.3966 1.0892 1.0997 1.0973 1.0989 1.3979 1.091 1.3986 1.0894 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 17 3 3 6 3 3 11 4 4 8 2 2 4 6 6 10 7 7 10 8 8 9 1 1 5 5 5 15 8 8 8 23 23 24 11 11 16 12 12 16 14 14 15 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 13 13 13 14 14 14 15 15 15 16 16 16 29 5 17 18 17 18 18 6 7 7 11 12 12 8 19 19 4 9 9 10 13 13 10 20 20 9 21 21 5 14 14 15 22 22 23 24 25 24 25 25 16 26 26 16 27 27 15 28 28 111.6826 112.0344 110.0445 109.1446 109.596 111.1854 104.5754 121.659 120.5692 117.7706 121.8732 120.0107 118.1156 121.1447 119.2893 119.5631 115.8126 122.0844 122.1008 119.6979 119.5162 120.7854 118.7913 120.9127 120.2955 120.4946 120.2088 119.2964 120.1588 118.163 121.6781 120.6957 119.607 119.6973 111.045 112.73 111.3818 107.0179 107.3333 107.0458 119.3288 120.6513 120.0199 120.2515 119.8311 119.9174 119.9301 119.855 120.2148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 5 5 17 17 18 18 4 4 17 17 18 18 3 3 7 7 3 3 6 6 3 3 12 12 3 3 11 11 4 4 19 19 2 2 4 4 6 6 13 13 6 6 6 10 10 10 7 7 20 20 1 1 5 5 5 5 22 22 11 11 26 26 12 12 27 27 2 2 3 3 3 3 3 3 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 9 6 7 6 7 6 7 11 12 11 12 11 12 8 19 8 19 2 9 2 9 1 14 1 14 15 22 15 22 10 13 10 13 10 20 10 20 9 21 9 21 23 24 25 23 24 25 8 21 8 21 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 -177.0138 3.5292 -56.4114 123.9856 -178.6067 1.7903 67.1746 -112.4285 -69.203 111.0618 53.2477 -126.4875 168.3647 -11.3704 -179.6345 0.9905 -0.0208 -179.3958 0.2104 179.6673 -179.4077 0.0492 0.2098 -179.7361 179.9498 0.0039 179.641 -0.3492 -0.104 179.9058 -0.0299 -179.758 179.3434 -0.3847 179.3973 -0.8444 -0.0257 179.7326 0.0545 -179.8197 179.779 -0.0951 62.5819 -177.34 -56.9867 -117.1431 2.9349 123.2883 -0.027 179.8482 -179.7868 0.0884 -179.8605 0.1313 0.0865 -179.9218 0.1137 -179.9044 -179.8962 0.0858 -0.0774 179.9237 179.9307 -0.0681 -0.0211 179.9778 179.997 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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= 6882 LenP2D= 23159. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 4.90D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00521 0.00744 0.00942 0.01507 0.01575 0.01676 0.01927 0.01984 0.02047 0.02078 0.02083 0.02095 0.02108 0.02112 0.02116 0.02118 0.02124 0.02135 0.02165 0.02373 0.03146 0.05431 0.06085 0.07176 0.07212 0.10357 0.14165 0.15169 0.15728 0.15938 0.15955 0.15991 0.16001 0.16006 0.16011 0.16016 0.16069 0.16159 0.17196 0.21008 0.21955 0.22188 0.22371 0.23162 0.23833 0.24412 0.24700 0.24749 0.25317 0.26672 0.28884 0.31772 0.32172 0.32328 0.33147 0.33720 0.33813 0.33979 0.34457 0.34705 0.34879 0.34896 0.34951 0.34984 0.35325 0.35986 0.41099 0.41530 0.41713 0.42701 0.44380 0.45191 0.45487 0.45676 0.46069 0.46956 0.47352 0.48230 0.50148 0.52461 RFO step: Lambda=-6.84266978D-08. 1 2 3 0.00236156 0.00000297 0.00000000 0.00000123 0.00000023 0.00000023 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 D66 D67 D68 3.72523 2.67091 1.86893 2.89058 2.86652 2.09054 2.09247 2.66506 2.68663 2.68061 2.68749 2.68528 2.07204 2.66471 2.67214 2.87172 2.67227 2.07537 2.07166 2.66641 2.66655 2.07208 2.09122 2.08597 2.09081 2.67018 2.06710 2.67026 2.06958 2.06966 1.93050 2.01147 1.88507 1.88906 1.92666 1.90510 1.83825 2.16195 2.06585 2.05535 2.16039 2.09097 2.03182 2.13767 2.06855 2.07694 2.02857 2.13990 2.11471 2.06160 2.10410 2.11748 2.08826 2.09946 2.09546 2.10878 2.09048 2.08393 2.09746 2.04478 2.14094 2.13139 2.05998 2.09182 1.94317 1.94478 1.94591 1.87890 1.86763 1.87981 2.08239 2.09666 2.10413 2.09018 2.09406 2.09894 2.08964 2.08692 2.10662 -3.10830 0.03625 -0.09538 3.05491 -2.25855 0.89174 2.04268 -1.09021 -1.45905 1.68468 0.68208 -2.45738 2.69467 -0.44478 -3.13669 0.01226 -0.00375 -3.13799 -0.00228 3.13640 -3.13571 0.00297 0.00217 -3.13596 -3.14150 0.00356 3.13878 -0.00338 -0.00083 3.14020 0.00238 -3.13349 3.13658 0.00071 3.13758 -0.00428 -0.00090 3.14042 -0.00016 -3.14084 3.13566 -0.00502 1.07535 -3.10994 -1.00901 -2.06034 0.03756 2.13849 -0.00054 3.14014 3.14132 -0.00118 3.14118 -0.00259 -0.00378 3.13564 -0.00162 -3.13917 3.14055 0.00300 0.00115 3.13940 -3.13826 -0.00001 0.00146 -3.13676 3.13900 0.00078 0.00005 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00006 -0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00003 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 0.00000 -0.00001 0.00003 0.00007 0.00002 -0.00006 0.00004 -0.00002 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00005 0.00008 0.00004 -0.00021 -0.00001 0.00018 -0.00020 0.00023 -0.00002 0.00011 -0.00006 -0.00005 0.00004 -0.00001 -0.00003 0.00007 -0.00005 -0.00002 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00013 -0.00018 0.00005 0.00000 0.00004 -0.00004 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00003 -0.00005 0.00002 -0.00003 0.00004 -0.00001 0.00032 0.00013 0.00238 0.00156 0.00262 0.00180 0.00235 0.00154 -0.00211 -0.00187 -0.00220 -0.00196 -0.00211 -0.00187 -0.00067 -0.00092 0.00015 -0.00010 0.00042 0.00061 -0.00035 -0.00016 0.00012 0.00015 -0.00011 -0.00008 -0.00016 -0.00008 0.00006 0.00014 -0.00008 -0.00020 0.00018 0.00006 0.00030 0.00028 0.00009 0.00008 0.00001 -0.00007 0.00013 0.00005 -0.00021 -0.00021 -0.00021 -0.00033 -0.00033 -0.00033 -0.00002 0.00006 0.00000 0.00007 0.00008 0.00009 0.00005 0.00006 -0.00001 0.00001 -0.00009 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00030 0.00005 0.00002 -0.00001 0.00008 -0.00010 0.00001 0.00012 -0.00011 -0.00007 -0.00001 -0.00008 -0.00001 0.00006 0.00008 -0.00002 -0.00009 0.00000 0.00000 0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00003 -0.00026 -0.00009 0.00016 0.00016 0.00003 0.00001 -0.00008 0.00007 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00012 0.00000 -0.00001 0.00007 -0.00007 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00013 0.00005 0.00007 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00009 -0.00001 0.00010 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00039 0.00022 0.00005 0.00088 0.00009 0.00092 0.00004 0.00087 -0.00104 -0.00139 -0.00122 -0.00157 -0.00110 -0.00144 0.00045 0.00089 -0.00038 0.00007 -0.00067 -0.00051 0.00011 0.00027 -0.00024 -0.00001 0.00010 0.00032 0.00023 0.00006 -0.00009 -0.00026 0.00027 0.00040 -0.00017 -0.00005 0.00011 -0.00001 -0.00006 -0.00018 -0.00005 0.00027 -0.00017 0.00014 -0.00095 -0.00092 -0.00093 -0.00082 -0.00080 -0.00081 -0.00005 -0.00036 0.00007 -0.00024 -0.00008 -0.00002 -0.00029 -0.00023 -0.00017 -0.00002 0.00000 0.00015 0.00002 0.00010 -0.00004 0.00004 0.00020 0.00012 0.00006 -0.00002 0.00038 0.00006 0.00002 0.00003 0.00015 -0.00008 -0.00006 0.00016 -0.00013 -0.00007 0.00004 -0.00009 0.00000 0.00007 0.00010 -0.00001 -0.00010 0.00001 0.00000 0.00004 -0.00006 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00031 0.00000 0.00020 -0.00005 0.00002 0.00019 -0.00028 0.00030 -0.00001 0.00007 -0.00001 -0.00006 0.00003 -0.00001 -0.00002 0.00019 -0.00018 -0.00002 -0.00004 0.00010 -0.00006 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00013 0.00012 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00009 0.00002 0.00007 0.00005 -0.00005 0.00000 -0.00001 0.00004 -0.00003 0.00071 0.00036 0.00243 0.00244 0.00271 0.00273 0.00239 0.00240 -0.00315 -0.00326 -0.00342 -0.00353 -0.00320 -0.00331 -0.00022 -0.00003 -0.00023 -0.00004 -0.00025 0.00010 -0.00024 0.00011 -0.00011 0.00014 -0.00001 0.00024 0.00007 -0.00002 -0.00003 -0.00012 0.00019 0.00020 0.00000 0.00001 0.00040 0.00027 0.00003 -0.00010 -0.00004 0.00020 -0.00005 0.00019 -0.00116 -0.00113 -0.00115 -0.00115 -0.00113 -0.00114 -0.00007 -0.00030 0.00007 -0.00017 0.00000 0.00007 -0.00024 -0.00017 -0.00018 -0.00002 -0.00009 0.00007 0.00002 0.00009 -0.00005 0.00002 0.00018 0.00011 0.00002 -0.00005 3.72561 2.67097 1.86894 2.89061 2.86668 2.09046 2.09242 2.66522 2.68649 2.68054 2.68752 2.68519 2.07204 2.66478 2.67224 2.87171 2.67217 2.07538 2.07165 2.66645 2.66650 2.07208 2.09119 2.08595 2.09080 2.67017 2.06707 2.67030 2.06959 2.06966 1.93049 2.01117 1.88506 1.88925 1.92661 1.90512 1.83844 2.16167 2.06615 2.05533 2.16046 2.09096 2.03176 2.13770 2.06854 2.07692 2.02876 2.13972 2.11470 2.06155 2.10420 2.11742 2.08830 2.09942 2.09546 2.10878 2.09048 2.08393 2.09747 2.04465 2.14106 2.13138 2.05998 2.09182 1.94319 1.94476 1.94590 1.87892 1.86762 1.87981 2.08230 2.09668 2.10420 2.09023 2.09401 2.09894 2.08963 2.08696 2.10659 -3.10759 0.03661 -0.09295 3.05735 -2.25584 0.89446 2.04507 -1.08781 -1.46220 1.68142 0.67866 -2.46091 2.69147 -0.44809 -3.13691 0.01223 -0.00397 -3.13802 -0.00253 3.13650 -3.13595 0.00308 0.00205 -3.13582 -3.14151 0.00380 3.13885 -0.00340 -0.00086 3.14008 0.00257 -3.13329 3.13659 0.00072 3.13799 -0.00401 -0.00087 3.14032 -0.00020 -3.14065 3.13562 -0.00483 1.07419 -3.11107 -1.01016 -2.06149 0.03643 2.13735 -0.00061 3.13984 3.14139 -0.00135 3.14118 -0.00251 -0.00402 3.13547 -0.00180 -3.13919 3.14046 0.00307 0.00117 3.13949 -3.13831 0.00001 0.00164 -3.13665 3.13902 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.008993 0.002361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.125281e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 13 14 14 15 15 16 11 7 29 4 5 17 18 6 7 11 12 8 19 9 10 13 10 20 21 14 15 22 23 24 25 16 26 16 27 28 1.9713 1.4134 0.989 1.5296 1.5169 1.1063 1.1073 1.4103 1.4217 1.4185 1.4222 1.421 1.0965 1.4101 1.414 1.5196 1.4141 1.0982 1.0963 1.411 1.4111 1.0965 1.1066 1.1038 1.1064 1.413 1.0939 1.413 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 4 4 4 5 5 17 3 3 6 3 3 11 4 4 8 2 2 4 6 6 10 7 7 10 8 8 9 1 1 5 5 5 15 8 8 8 23 23 24 11 11 16 12 12 16 14 14 15 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 13 13 13 14 14 14 15 15 15 16 16 16 29 5 17 18 17 18 18 6 7 7 11 12 12 8 19 19 4 9 9 10 13 13 10 20 20 9 21 21 5 14 14 15 22 22 23 24 25 24 25 25 16 26 26 16 27 27 15 28 28 110.6094 115.249 108.0064 108.235 110.3896 109.1543 105.3238 123.8708 118.3647 117.7627 123.7812 119.804 116.4148 122.4797 118.5192 118.9998 116.2286 122.6071 121.1641 118.1207 120.5561 121.3224 119.6486 120.2903 120.0611 120.8239 119.7757 119.4004 120.1756 117.157 122.6671 122.1197 118.0279 119.8524 111.3357 111.4276 111.4926 107.6529 107.0074 107.7051 119.312 120.13 120.5579 119.7585 119.9807 120.2604 119.7276 119.5716 120.7005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 5 5 17 17 18 18 4 4 17 17 18 18 3 3 7 7 3 3 6 6 3 3 12 12 3 3 11 11 4 4 19 19 2 2 4 4 6 6 13 13 6 6 6 10 10 10 7 7 20 20 1 1 5 5 5 5 22 22 11 11 26 26 12 12 27 2 2 3 3 3 3 3 3 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 9 6 7 6 7 6 7 11 12 11 12 11 12 8 19 8 19 2 9 2 9 1 14 1 14 15 22 15 22 10 13 10 13 10 20 10 20 9 21 9 21 23 24 25 23 24 25 8 21 8 21 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 -178.0925 2.0771 -5.465 175.0334 -129.4056 51.0927 117.0371 -62.4646 -83.5975 96.525 39.0802 -140.7973 154.3933 -25.4841 -179.7192 0.7023 -0.2148 -179.7933 -0.1304 179.7026 -179.6627 0.1703 0.1242 -179.6773 -179.9945 0.204 179.8388 -0.1937 -0.0475 179.9201 0.1364 -179.5357 179.713 0.0409 179.7703 -0.245 -0.0518 179.9328 -0.0092 -179.957 179.6603 -0.2875 61.613 -178.1865 -57.8123 -118.0485 2.152 122.5263 -0.031 179.917 179.9843 -0.0677 179.9763 -0.1481 -0.2166 179.659 -0.093 -179.8614 179.9401 0.1716 0.0657 179.8745 -179.8093 -0.0006 0.0837 -179.7229 179.8514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.213279 0.000000 3.181035 2.780173 0.000000 3.321118 2.367538 1.502897 0.000000 2.886046 3.915470 1.503100 2.492589 0.000000 4.206789 3.638284 2.530795 1.394864 3.058519 0.000000 3.366937 1.380123 2.534051 1.414403 3.617176 2.405132 0.000000 4.968891 4.161341 3.827570 2.441172 4.384633 1.407925 2.782450 0.000000 4.275317 2.430545 3.830892 2.460733 4.794595 2.807518 1.397701 2.429903 0.000000 4.990949 3.687994 4.325855 2.823112 5.094982 2.428159 2.406879 1.400152 1.398709 0.000000 1.913383 4.131809 2.541088 3.172921 1.403522 3.759618 3.959194 4.867464 5.024405 5.400335 0.000000 4.187739 5.207239 2.519330 3.508811 1.405266 3.680531 4.806488 5.032685 5.913007 5.995342 2.409059 0.000000 6.178563 5.655681 5.037400 3.799441 5.365207 2.508055 4.277166 1.494789 3.802988 2.517388 5.853020 5.722382 0.000000 2.852044 5.501350 3.829489 4.457482 2.445247 4.796936 5.291876 5.839158 6.254916 6.485309 1.396630 2.799654 6.602044 0.000000 4.692935 6.348481 3.807756 4.698377 2.434912 4.730171 5.951313 5.974942 6.989020 6.988108 2.779836 1.396555 6.483291 2.420990 0.000000 4.165250 6.473893 4.321537 5.086718 2.818519 5.208028 6.156148 6.332783 7.138578 7.205512 2.411921 2.423728 6.889785 1.397914 1.398589 0.000000 2.959175 2.263949 1.119475 2.159918 2.154352 3.445260 2.611464 4.601023 4.008510 4.815189 2.809142 3.283750 5.932068 4.140605 4.471219 4.816098 0.000000 4.276630 3.451896 1.111502 2.142384 2.168475 2.881411 3.201986 4.191621 4.420659 4.807507 3.451847 2.623333 5.272295 4.607945 4.014808 4.827892 1.764916 0.000000 4.659793 4.514158 2.736840 2.149840 2.887190 1.090126 3.397553 2.164515 3.897578 3.413408 3.751106 3.083828 2.705294 4.580813 4.044224 4.701427 3.814691 2.873601 0.000000 4.763096 2.698824 4.699008 3.443817 5.697016 3.892621 2.165490 3.413473 1.085112 2.159896 5.807400 6.887803 4.675546 7.037752 7.954188 8.021971 4.679060 5.301092 4.982673 0.000000 5.873822 4.575820 5.414459 3.911734 6.150347 3.417628 3.392840 2.163188 2.152129 1.088625 6.385364 7.022431 2.734609 7.406565 7.962753 8.136808 5.880805 5.875290 4.315658 2.478831 0.000000 5.047694 5.496655 2.718400 3.695818 2.161810 3.760058 5.050299 5.118498 6.137099 6.153843 3.399784 1.089172 5.726674 3.888801 2.154951 3.407985 3.549695 2.361157 3.049968 7.139031 7.174228 0.000000 6.072637 6.127530 5.252500 4.155734 5.268494 2.840796 4.778412 2.150453 4.431124 3.227970 5.601899 5.518922 1.099737 6.140145 6.061398 6.354090 6.196700 5.582862 2.785747 5.323292 3.469608 5.647304 0.000000 6.870505 6.182716 5.953413 4.608218 6.357509 3.439089 4.815777 2.169315 4.038715 2.642898 6.756977 6.793064 1.097280 7.513541 7.544144 7.879503 6.767787 6.218196 3.777846 4.721170 2.398621 6.812582 1.766293 0.000000 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4.370386 1.970674 4.645689 2.502146 3.888522 4.930681 6.170976 6.124678 6.258593 7.276884 7.316857 3.208043 4.416942 5.327045 2.346786 4.605036 6.480410 6.644697 6.504813 6.673777 6.621316 8.269216 8.328912 0.000000 0.5689474 0.3387223 0.2572523 -9.90771 -9.90661 -9.90580 -9.90451 -9.89937 -9.89830 -9.89823 -9.89571 -9.89165 -9.88094 -0.97555 -0.80647 -0.77969 -0.74770 -0.72483 -0.69288 -0.68023 -0.66533 -0.62044 -0.61155 -0.56239 -0.55271 -0.53542 -0.51140 -0.48940 -0.46086 -0.43685 -0.42721 -0.41127 -0.40197 -0.38576 -0.38251 -0.37790 -0.37564 -0.36779 -0.35390 -0.34700 -0.33741 -0.33050 -0.31787 -0.31428 -0.30861 -0.29279 -0.28844 -0.27835 -0.27325 -0.24001 -0.22971 -0.21694 -0.20876 -0.18263 -0.04255 -0.03855 -0.03509 -0.02081 -0.01028 0.02416 0.04855 0.05517 0.08020 0.09540 0.09757 0.10133 0.10889 0.11922 0.12477 0.13732 0.13787 0.14829 0.15585 0.16146 0.16280 0.17196 0.17669 0.18717 0.19585 0.20151 0.20310 0.22432 0.22597 0.23856 0.24517 0.25565 0.26158 0.27336 0.27576 0.28930 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0.03315 -0.49318 -0.41060 0.05797 -0.32408 -0.08529 0.54141 0.78041 1.64160 -0.37011 -0.21243 0.09591 0.35732 -0.11579 -0.09572 -0.71039 0.17231 0.09910 -0.05819 0.04970 -0.14898 -0.37631 0.14709 0.03729 -0.22738 0.67469 0.30617 -0.08525 0.37061 -0.00011 0.19713 0.01275 -0.30728 -0.06409 0.05295 0.42783 0.10198 -0.01094 0.00590 0.00167 0.04883 -0.00174 0.02168 0.05560 0.00673 -0.00591 -0.04814 0.02505 -0.04232 0.00466 -0.02456 0.00371 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 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 1.21250 0.78959 1.27990 1.10164 1.29504 0.44657 0.32190 0.46629 0.02432 0.01836 0.03061 1.13225 0.85948 0.94386 0.89499 1.21293 0.98828 1.27452 0.42189 0.21122 0.49231 1.17416 0.81411 0.71368 0.75595 0.86134 0.95332 0.90056 0.07336 0.31023 0.20490 1.17432 0.81391 0.75309 0.35619 0.86968 0.92135 0.82315 -0.04139 -0.19487 0.12665 1.17437 0.81391 0.75868 0.34418 0.86807 0.86073 0.86920 0.00509 -0.08757 -0.25903 1.17433 0.81388 0.74757 0.57290 0.89531 0.93080 0.81215 0.14617 0.20696 0.20671 1.17440 0.81384 0.77156 0.34129 0.92071 0.78737 0.84533 0.06662 0.01545 0.14990 1.17434 0.81403 0.75559 0.35089 0.88637 0.90663 0.81294 -0.16439 -0.13240 0.09398 1.17428 0.81409 0.74482 0.51593 0.88595 0.93409 0.83758 0.11408 0.15751 0.21401 1.17437 0.81403 0.75222 0.53944 0.89932 0.91420 0.81269 0.19670 0.10538 0.23341 1.17444 0.81380 0.73887 0.76695 0.87486 0.79547 0.89381 0.14496 0.09133 0.12878 1.17437 0.81402 0.75372 0.53420 0.87484 0.85817 0.89610 0.12954 0.15930 0.23386 1.17416 0.81429 0.72401 0.72509 0.93031 0.89368 0.92573 0.24891 0.16954 0.22993 1.17436 0.81403 0.75612 0.50635 0.86178 0.86517 0.90229 0.05327 0.08755 0.17661 1.17438 0.81413 0.75498 0.50895 0.87232 0.87134 0.88040 0.11031 0.19188 0.05527 1.17438 0.81414 0.75534 0.52094 0.88250 0.85716 0.88345 0.18362 0.10026 0.07480 0.49890 0.21467 0.50970 0.25949 0.51929 0.23586 0.51917 0.25774 0.52012 0.24438 0.51913 0.23457 0.51117 0.25726 0.51457 0.26237 0.51211 0.26123 0.51470 0.23849 0.51888 0.24940 0.51829 0.24528 0.48479 0.15822 0.8950 0.8095 -0.1112 1.2119 -92.0362 -93.9234 -102.3452 -10.1667 1.9760 -2.5432 4.0654 2.1782 -6.2436 -10.1667 1.9760 -2.5432 14.5219 11.1177 -44.1206 31.9972 13.6614 18.2615 -6.9013 17.0996 -13.0809 2.1677 -3293.9294 -1382.6335 -643.1578 -120.8913 -20.7582 -103.5046 34.7239 -27.5154 47.7708 -721.3957 -669.5221 -357.5175 18.2577 19.7489 3.2482 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:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.002104 0.000000 3.282912 2.774155 0.000000 3.751815 2.407287 1.529630 0.000000 2.951173 4.284746 1.516900 2.572977 0.000000 4.030966 3.692825 2.594846 1.410291 2.971924 0.000000 4.642470 1.413387 2.535213 1.421701 3.873195 2.424473 0.000000 5.076650 4.248540 3.905203 2.482025 4.391330 1.420991 2.836231 0.000000 5.568549 2.476698 3.846980 2.466678 5.038447 2.808652 1.410104 2.459347 0.000000 5.747530 3.754804 4.374011 2.845377 5.238333 2.431632 2.441497 1.414036 1.414106 0.000000 1.971309 5.153314 2.589599 3.419167 1.418519 3.565428 4.693628 4.882768 5.756235 5.826629 0.000000 4.256971 5.196649 2.543223 3.478167 1.422157 3.654951 4.771561 5.006122 5.868404 5.957640 2.414463 0.000000 5.871189 5.767724 5.147759 3.866415 5.296073 2.554242 4.355787 1.519649 3.858698 2.557927 5.589406 5.722875 0.000000 2.901059 6.540689 3.890693 4.689343 2.482703 4.582619 6.027437 5.826899 7.023513 6.931330 1.411005 2.814100 6.249902 0.000000 4.774913 6.573310 3.856232 4.729399 2.479444 4.648861 6.086229 5.927632 7.113888 7.039590 2.804475 1.411080 6.366340 2.444057 0.000000 4.234598 7.151218 4.385034 5.229053 2.868669 5.045650 6.622947 6.294010 7.622315 7.474835 2.437137 2.442780 6.611559 1.412998 1.413042 0.000000 2.892543 2.586004 1.106266 2.147039 2.166590 3.332401 2.739706 4.534022 4.093952 4.816784 2.794464 3.374794 5.836164 4.166936 4.578847 4.895996 0.000000 4.314963 2.747974 1.107289 2.150780 2.151581 3.268571 2.822231 4.487915 4.151419 4.820694 3.439723 2.641875 5.761996 4.607652 4.036810 4.843060 1.759933 0.000000 3.838094 4.565056 2.803156 2.160508 2.577276 1.096475 3.416778 2.175364 3.905118 3.424375 3.000072 3.068072 2.747466 3.768412 3.817802 4.121555 3.627728 3.522353 0.000000 6.408606 2.736427 4.716024 3.460521 6.012199 3.906891 2.180991 3.451961 1.098239 2.182136 6.738576 6.853292 4.738596 8.043378 8.138320 8.668968 4.822796 4.907355 5.003357 0.000000 6.683474 4.644646 5.470027 3.941619 6.309211 3.430537 3.431686 2.177374 2.173378 1.096273 6.846748 6.990628 2.770223 7.902971 8.025956 8.441407 5.887954 5.892689 4.336800 2.502415 0.000000 5.116303 5.012035 2.713808 3.537722 2.165725 3.828474 4.663600 5.086295 5.735763 5.905139 3.406910 1.096499 5.879674 3.910597 2.175729 3.436367 3.651295 2.387935 3.439277 6.657181 6.916611 0.000000 5.448145 6.243789 5.365782 4.225036 5.313126 2.890476 4.862363 2.181204 4.496043 3.279361 5.319388 5.837107 1.106625 5.848039 6.323497 6.329652 5.959878 6.134523 2.829598 5.398718 3.521042 6.188753 0.000000 6.778451 6.275820 6.049195 4.660909 6.332798 3.473383 4.876376 2.180240 4.075793 2.664446 6.642939 6.776765 1.103847 7.334167 7.452724 7.714232 6.685128 6.616696 3.818688 4.762880 2.414910 6.865507 1.784367 0.000000 6.334507 6.250016 5.341263 4.213842 5.311959 2.867734 4.869791 2.183003 4.519321 3.306419 5.709434 5.458677 1.106408 6.215941 5.978528 6.339885 6.178989 5.835404 2.785660 5.430290 3.562048 5.534943 1.779047 1.784786 0.000000 2.971781 7.282672 4.764973 5.479410 3.465557 5.309128 6.764084 6.451044 7.698015 7.555845 2.176457 3.907881 6.763969 1.093860 3.439849 2.182822 4.884216 5.565036 4.506348 8.700521 8.479395 5.004363 6.204099 7.814953 6.807545 0.000000 5.870072 7.339589 4.719097 5.544465 3.464731 5.413987 6.861629 6.615513 7.848624 7.735645 3.899605 2.176012 6.956766 3.439089 1.095174 2.180777 5.505738 4.714974 4.582337 8.860764 8.686135 2.504151 6.986721 8.014396 6.419733 4.350139 0.000000 5.073237 8.245940 5.480242 6.293200 3.963854 6.013685 7.696179 7.193194 8.657089 8.431648 3.428890 3.440548 7.353051 2.173368 2.185507 1.095219 5.970933 5.916014 5.029482 9.715829 9.361340 4.348383 6.995755 8.443802 7.011352 2.509651 2.524103 0.000000 5.794283 0.988994 3.761049 3.248767 5.268503 4.410021 1.989933 4.715459 2.535255 3.938355 6.100002 6.169987 6.219136 7.495631 7.551622 8.132386 3.518721 3.693739 5.367051 2.371514 4.656170 5.938660 6.748521 6.578054 6.771296 8.205188 8.300980 9.226469 0.000000 0.5311966 0.2726131 0.2459136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 6854 LenP2D= 22946. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 5.54D-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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -628.772498597247 -628.860895746772 -0.088397149524 -629.036538896667 -0.175643149895 -629.043047815039 -0.006508918372 -629.054591468027 -0.011543652988 -629.055127811736 -0.000536343709 -629.055148086171 -0.000020274435 -629.055157810208 -0.000009724037 -629.055158377238 -0.000000567030 -629.055158493119 -0.000000115881 -629.055158499539 -0.000000006419 -629.055158500578 -0.000000001039 -629.055158500648 -0.000000000070 -629.055158500652 -0.000000000004 -629.055158501 14 6.176568552101e+02 -3.446642721479e+03 1.205874218622e+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= 939524096 MDV= 784896507 LenX= 784896507 LenY= 784861097 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. 3.52108259e-01 3.18501107e-01 -4.37496459e-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 0.003138179 -0.014670835 0.010833132 -0.002598431 -0.021825419 -0.007679614 -0.002532652 -0.015424589 -0.015202971 0.006364643 -0.006245102 0.000282497 0.004816488 -0.001395771 -0.010145051 0.002267404 0.001127176 0.001212471 -0.000290242 0.005736718 -0.003193964 0.000749740 0.006916952 0.000653750 0.000017236 0.000813437 0.000621751 0.004738503 -0.001081103 0.002756179 -0.004260892 0.004575257 0.000359256 -0.000503172 0.002251071 -0.002113420 0.002772143 0.010284828 0.003353666 -0.004230704 -0.003264413 0.009228447 -0.006440934 0.009925521 -0.004347034 -0.007708875 0.004540627 0.003328343 0.003048089 0.008092642 0.003609135 -0.003015450 0.002599132 0.003442430 -0.002829012 0.003736962 -0.000825261 0.004674639 -0.007077600 0.001755505 0.004013512 0.002015042 0.002408464 0.002382789 0.000496913 -0.004189157 -0.003047392 0.003156452 0.002402302 0.004038733 -0.001071371 0.001944591 -0.000377950 0.003854052 -0.003485967 -0.000069692 -0.001675795 0.001851292 -0.002285194 0.003349397 -0.001561286 -0.003654240 0.001306807 0.002474096 0.000822734 -0.001046989 0.000226418 0.021825419 0.005489205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.065649576592 -629.065799505929 -0.000149929337 -629.065799535080 -0.000000029151 -629.065799873952 -0.000000338871 -629.065800023011 -0.000000149059 -629.065800029000 -0.000000005989 -629.065800029451 -0.000000000450 -629.065800029524 -0.000000000073 -629.065800029530 -0.000000000006 -629.065800030 9 6.169359825815e+02 -3.401990326445e+03 1.183876640155e+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= 939524096 MDV= 784896507 LenX= 784896507 LenY= 784861097 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 -18.790843 -9.960947 -9.959992 -9.929763 -9.919925 -9.917557 -9.915201 -9.914866 -9.912105 -9.905685 -9.904822 -9.904048 -9.900383 -9.895303 -9.886266 -0.966667 -0.801591 -0.774812 -0.743918 -0.721787 -0.690843 -0.677769 -0.667387 -0.621356 -0.610819 -0.561137 -0.551888 -0.535164 -0.512214 -0.485725 -0.461477 -0.430332 -0.428205 -0.414409 -0.400609 -0.383916 -0.378684 -0.377054 -0.372536 -0.366117 -0.359586 -0.344660 -0.335997 -0.330508 -0.321325 -0.315390 -0.308811 -0.299759 -0.289523 -0.278189 -0.273054 -0.248393 -0.231415 -0.216724 -0.215957 -0.186399 -0.049123 -0.046912 -0.042686 -0.031748 -0.017845 0.029870 0.051109 0.052645 0.059685 0.083880 0.094178 0.100373 0.108602 0.110626 0.125098 0.128588 0.137803 0.140320 0.151373 0.159429 0.163823 0.166416 0.178871 0.184524 0.187294 0.191694 0.197783 0.216276 0.228423 0.232821 0.240037 0.246903 0.259107 0.268150 0.275489 0.285904 0.290154 0.300982 0.302637 0.313252 0.329143 0.335082 0.339729 0.341906 0.353756 0.359175 0.363449 0.365250 0.376055 0.376514 0.386662 0.395249 0.399502 0.402204 0.405507 0.415149 0.418533 0.423295 0.430085 0.436574 0.443848 0.457286 0.467783 0.475509 0.477890 0.489993 0.502704 0.520605 0.545540 0.546069 0.564216 0.565256 0.581777 0.605962 0.617134 0.629519 0.640220 0.646830 0.670013 0.701614 0.719299 0.726954 0.739912 0.749861 0.777474 0.782567 0.804406 0.874804 0.889166 0.904450 0.912733 0.925930 0.956575 0.965227 0.976376 0.995724 1.024656 1.038921 1.070758 1.078007 1.098818 1.109908 1.117652 1.130211 1.167837 1.185238 1.198279 1.221767 1.270520 1.293346 1.339518 1.432891 1.454121 1.469093 1.731358 7.953755 22.280675 22.370197 22.526754 22.550267 22.559371 22.588447 22.641698 22.650910 22.657371 22.677676 22.703905 22.719568 22.773563 22.805014 41.523033 29.117015 15.956271 15.955939 15.954995 15.954763 15.955988 15.954883 15.955751 15.954731 15.956242 15.954634 15.955513 15.955298 15.953443 15.956121 2.577062 1.360296 1.528481 0.894241 1.485995 1.611336 1.608628 1.489860 1.488320 1.632036 1.469491 1.443046 1.579162 1.539343 1.451942 1.039944 1.309678 1.250022 1.365354 1.311042 1.337714 1.154720 1.153391 1.083540 1.243189 1.049461 1.423056 1.079669 1.361036 1.582785 1.433901 1.326534 1.582321 1.654694 1.195363 1.084423 0.778244 1.191940 1.120891 1.111798 1.592459 1.386370 1.464264 1.426166 1.388902 1.616248 1.312158 0.462197 0.337444 0.403958 1.633051 1.388966 1.638619 1.191385 1.144213 1.138410 1.126179 1.194167 1.223099 1.415762 1.173784 1.319322 1.228247 1.022514 1.640499 1.184460 1.654794 1.218932 0.912360 1.106376 1.175714 1.167880 1.178500 1.411203 1.177464 1.225566 1.599837 1.436593 1.373829 1.345358 1.331645 1.965762 1.687351 1.712636 1.274693 1.556547 1.668546 1.691028 1.779663 1.889488 1.598790 1.806651 2.083799 1.596245 1.699222 1.650715 1.771262 1.771693 1.850417 1.917863 1.956099 2.184985 1.889240 1.782200 2.187354 1.659900 1.775863 2.086601 2.056741 1.687071 1.940373 2.015710 1.950626 2.258870 2.995468 2.322386 2.475091 2.035191 2.627212 2.233712 2.603003 2.514576 2.367250 2.330775 2.288143 2.383905 2.342706 2.214621 3.101673 2.831071 3.095524 2.925276 2.802385 2.858190 3.005584 2.995419 3.016656 2.935560 2.913363 2.611048 2.818574 2.860603 2.711538 2.693875 2.735872 3.049206 2.595200 2.653639 2.912022 2.672416 2.650675 2.739029 2.835072 2.907772 2.908620 5.064047 3.493989 57.407612 57.405696 57.405197 57.411653 57.406217 57.408333 57.398345 57.397329 57.391704 57.396844 57.397241 57.385678 57.381259 57.383835 105.845347 6.169359825815D+02 PT4335.500S Sat Dec 9 21:02:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br 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 0.013277 -0.431717 -0.761613 0.397928 0.652360 -0.506776 0.113535 0.502008 -0.392342 -0.441764 -0.423259 -0.428119 -0.835648 -0.197527 -0.233955 -0.246606 0.286425 0.230815 0.244854 0.223093 0.235496 0.246294 0.231570 0.223065 0.226663 0.246815 0.231715 0.236430 0.356983 0.00000 -9.91756 -9.91520 -9.91487 -9.91210 -9.90568 -9.90482 -9.90405 -9.90038 -9.89530 -9.88627 -0.96667 -0.80159 -0.77481 -0.74392 -0.72179 -0.69084 -0.67777 -0.66739 -0.62136 -0.61082 -0.56114 -0.55189 -0.53516 -0.51221 -0.48572 -0.46148 -0.43033 -0.42820 -0.41441 -0.40061 -0.38392 -0.37868 -0.37705 -0.37254 -0.36612 -0.35959 -0.34466 -0.33600 -0.33051 -0.32133 -0.31539 -0.30881 -0.29976 -0.28952 -0.27819 -0.27305 -0.24839 -0.23141 -0.21672 -0.21596 -0.18640 -0.04912 -0.04691 -0.04269 -0.03175 -0.01785 0.02987 0.05111 0.05265 0.05969 0.08388 0.09418 0.10037 0.10860 0.11063 0.12510 0.12859 0.13780 0.14032 0.15137 0.15943 0.16382 0.16642 0.17887 0.18452 0.18729 0.19169 0.19778 0.21628 0.22842 0.23282 0.24004 0.24690 0.25911 0.26815 0.27549 0.28590 0.29015 0.30098 0.30264 0.31325 0.32914 0.33508 0.33973 0.34191 0.35376 0.35918 0.36345 0.36525 0.37606 0.37651 0.38666 0.39525 0.39950 0.40220 0.40551 0.41515 0.41853 0.42329 0.43008 0.43657 0.44385 0.45729 0.46778 0.47551 0.47789 0.48999 0.50270 0.52060 0.54554 0.54607 0.56422 0.56526 0.58178 0.60596 0.61713 0.62952 0.64022 0.64683 0.67001 0.70161 0.71930 0.72695 0.73991 0.74986 0.77747 0.78257 0.80441 0.87480 0.88917 0.90445 0.91273 0.92593 0.95657 0.96523 0.97638 0.99572 1.02466 1.03892 1.07076 1.07801 1.09882 1.10991 1.11765 1.13021 1.16784 1.18524 1.19828 1.22177 1.27052 1.29335 1.33952 1.43289 1.45412 1.46909 1.73136 7.95376 22.28068 22.37020 22.52675 22.55027 22.55937 22.58845 22.64170 22.65091 22.65737 22.67768 22.70391 22.71957 22.77356 22.80501 41.52303 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 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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 1.21397 0.78748 1.32435 1.17837 1.16018 0.50413 0.39881 0.37113 0.02299 0.01946 0.02438 1.13230 0.85945 0.94678 0.90166 1.14303 1.05563 1.25621 0.35785 0.30308 0.48677 1.17419 0.81411 0.71827 0.73679 0.84982 0.92195 0.93128 0.06569 0.17912 0.24393 1.17437 0.81392 0.75408 0.38331 0.88039 0.89145 0.81795 -0.10751 -0.06976 0.15288 1.17440 0.81389 0.75532 0.39677 0.85868 0.84397 0.87666 0.00594 0.01406 -0.27841 1.17436 0.81387 0.74708 0.59932 0.93133 0.88822 0.80030 0.12549 0.17160 0.20866 1.17443 0.81390 0.76909 0.36602 0.95854 0.76775 0.80805 0.00430 0.05112 0.16314 1.17439 0.81405 0.75441 0.38292 0.91014 0.87134 0.79878 -0.24577 -0.05949 0.14189 1.17432 0.81412 0.74413 0.52723 0.90247 0.90021 0.83249 0.08400 0.16293 0.24557 1.17440 0.81407 0.75197 0.54574 0.92973 0.87884 0.80043 0.16219 0.13167 0.22771 1.17454 0.81382 0.74216 0.75154 0.87690 0.80219 0.83893 0.16547 0.15566 0.06767 1.17441 0.81403 0.75422 0.54473 0.85986 0.83591 0.91147 0.14428 0.13412 0.21858 1.17420 0.81431 0.72284 0.73383 0.93117 0.88521 0.91326 0.25584 0.17423 0.21581 1.17439 0.81407 0.75603 0.51917 0.84948 0.83688 0.92709 0.09064 0.07565 0.15489 1.17441 0.81415 0.75476 0.52287 0.85329 0.85028 0.90344 0.10851 0.18582 0.06916 1.17442 0.81416 0.75555 0.53616 0.86840 0.84391 0.89136 0.18548 0.16146 0.00455 0.50462 0.23237 0.50926 0.25072 0.51503 0.24066 0.51365 0.27134 0.51666 0.25313 0.51526 0.23917 0.50818 0.25866 0.51173 0.26822 0.50870 0.26366 0.51260 0.23767 0.51530 0.25341 0.51483 0.25082 0.48454 0.15922 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 -0.005254 -0.442761 -0.635156 0.308930 0.538702 -0.460245 0.123648 0.457342 -0.387479 -0.416751 -0.388872 -0.391601 -0.820694 -0.198288 -0.236690 -0.235444 0.263012 0.240023 0.244313 0.215010 0.230211 0.245571 0.233165 0.220053 0.227644 0.249726 0.231299 0.234345 0.356240 0.00000 4.05840241e-01 4.52933339e-01 -4.52769382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0315 1.1512 -1.1508 1.9271 -87.8282 -97.2104 -102.6186 -11.7790 -0.9568 3.3351 8.0576 -1.3247 -6.7329 -11.7790 -0.9568 3.3351 57.7320 -1.9694 -72.2616 29.3450 6.3417 -19.3583 0.2953 7.1377 -29.6993 16.7372 -3465.3435 -1253.5250 -976.0373 -102.9186 43.2849 14.5963 -6.5999 114.9235 -33.5005 -710.4535 -778.2940 -363.5565 62.2105 23.6482 5.0553 0 -629.0658 8.737E-9 2.671E-5 5.9906166,-0.98487,-5.0057467,-8.7573913,-0.7113458,2.4795619 C01 [X(C14H13Br1O1)] 0.4058402 0.4529333 -0.4527694 @ 0.000008373 -0.000044628 0.000026037 0.000018338 -0.000020292 -0.000002341 -0.000004060 -0.000044234 -0.000029923 0.000042734 -0.000103467 0.000011551 -0.000009610 0.000022069 0.000020123 0.000033673 0.000063766 0.000017375 -0.000082887 0.000067310 -0.000023760 -0.000077805 0.000018232 -0.000000907 0.000034811 0.000037230 0.000022068 0.000029364 -0.000042227 -0.000038468 0.000013686 0.000051210 -0.000055128 -0.000020205 0.000008456 -0.000001879 0.000012636 -0.000004942 0.000011967 -0.000030150 -0.000001848 0.000027111 0.000024993 0.000001200 -0.000000140 -0.000004511 -0.000004506 0.000003915 0.000015861 0.000027580 -0.000004407 -0.000012324 -0.000003892 -0.000001171 0.000002640 -0.000002584 0.000009925 -0.000000858 -0.000002004 -0.000004681 -0.000002548 -0.000005320 0.000008707 0.000001582 0.000004947 0.000005558 -0.000003158 -0.000002583 -0.000007386 -0.000005133 -0.000006519 0.000006212 0.000005179 -0.000000617 0.000005876 0.000003650 -0.000010435 -0.000005088 -0.000001702 0.000003298 0.000003830 0.000001191 -0.000001769 -0.000001059 0.000006237 -0.000003430 -0.000003916 264.05319999999983 AuxInfo=1/0/N:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000225532 EM64L-G09RevD.01 9-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:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20665.inp" -scrdir="/scratch/" chk=000225532-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 000225532 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| 0.000148 0.000051 0.093865 0.032120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.438554e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 972.1119175277 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:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.002103 0.000000 3.282912 2.774155 0.000000 3.751815 2.407287 1.529630 0.000000 2.951173 4.284746 1.516900 2.572978 0.000000 4.030965 3.692824 2.594845 1.410291 2.971924 0.000000 4.642470 1.413387 2.535213 1.421701 3.873196 2.424472 0.000000 5.076650 4.248539 3.905203 2.482024 4.391330 1.420991 2.836231 0.000000 5.568549 2.476698 3.846980 2.466678 5.038448 2.808653 1.410103 2.459347 0.000000 5.747530 3.754804 4.374011 2.845377 5.238333 2.431632 2.441496 1.414036 1.414107 0.000000 1.971309 5.153314 2.589600 3.419168 1.418519 3.565428 4.693629 4.882768 5.756236 5.826630 0.000000 4.256971 5.196649 2.543224 3.478168 1.422156 3.654951 4.771562 5.006122 5.868405 5.957641 2.414463 0.000000 5.871189 5.767724 5.147759 3.866415 5.296073 2.554243 4.355787 1.519649 3.858699 2.557927 5.589406 5.722875 0.000000 2.901059 6.540689 3.890693 4.689343 2.482703 4.582619 6.027437 5.826899 7.023513 6.931330 1.411004 2.814100 6.249902 0.000000 4.774913 6.573310 3.856232 4.729399 2.479443 4.648861 6.086229 5.927631 7.113888 7.039590 2.804475 1.411080 6.366340 2.444057 0.000000 4.234597 7.151218 4.385035 5.229053 2.868669 5.045650 6.622947 6.294010 7.622316 7.474835 2.437137 2.442780 6.611559 1.412998 1.413043 0.000000 2.892544 2.586004 1.106266 2.147039 2.166590 3.332401 2.739707 4.534022 4.093953 4.816785 2.794465 3.374795 5.836165 4.166936 4.578847 4.895996 0.000000 4.314963 2.747973 1.107289 2.150780 2.151581 3.268571 2.822231 4.487914 4.151419 4.820694 3.439724 2.641876 5.761996 4.607652 4.036810 4.843060 1.759932 0.000000 3.838093 4.565055 2.803155 2.160508 2.577276 1.096475 3.416778 2.175364 3.905118 3.424375 3.000072 3.068072 2.747467 3.768412 3.817801 4.121555 3.627728 3.522353 0.000000 6.408606 2.736427 4.716024 3.460520 6.012200 3.906891 2.180991 3.451961 1.098239 2.182137 6.738576 6.853292 4.738596 8.043379 8.138319 8.668969 4.822796 4.907355 5.003357 0.000000 6.683474 4.644646 5.470027 3.941619 6.309212 3.430537 3.431686 2.177375 2.173378 1.096273 6.846749 6.990629 2.770223 7.902971 8.025956 8.441408 5.887955 5.892689 4.336800 2.502415 0.000000 5.116303 5.012035 2.713808 3.537722 2.165725 3.828474 4.663600 5.086295 5.735763 5.905139 3.406910 1.096499 5.879674 3.910597 2.175729 3.436367 3.651295 2.387936 3.439277 6.657181 6.916612 0.000000 5.448145 6.243788 5.365782 4.225036 5.313126 2.890477 4.862363 2.181204 4.496043 3.279361 5.319388 5.837108 1.106625 5.848039 6.323496 6.329652 5.959879 6.134523 2.829598 5.398718 3.521042 6.188753 0.000000 6.778451 6.275819 6.049195 4.660909 6.332798 3.473384 4.876376 2.180240 4.075793 2.664446 6.642939 6.776765 1.103847 7.334167 7.452723 7.714232 6.685129 6.616696 3.818688 4.762881 2.414910 6.865507 1.784366 0.000000 6.334507 6.250016 5.341263 4.213842 5.311959 2.867735 4.869791 2.183003 4.519322 3.306419 5.709434 5.458678 1.106408 6.215941 5.978528 6.339885 6.178990 5.835405 2.785661 5.430290 3.562049 5.534944 1.779047 1.784785 0.000000 2.971781 7.282671 4.764973 5.479410 3.465557 5.309128 6.764084 6.451044 7.698015 7.555844 2.176457 3.907880 6.763968 1.093860 3.439849 2.182821 4.884216 5.565035 4.506347 8.700521 8.479395 5.004362 6.204099 7.814952 6.807545 0.000000 5.870072 7.339589 4.719097 5.544466 3.464731 5.413987 6.861629 6.615512 7.848624 7.735645 3.899605 2.176012 6.956766 3.439089 1.095174 2.180778 5.505738 4.714974 4.582337 8.860765 8.686135 2.504151 6.986721 8.014395 6.419733 4.350139 0.000000 5.073237 8.245939 5.480241 6.293201 3.963853 6.013684 7.696179 7.193193 8.657089 8.431647 3.428889 3.440547 7.353051 2.173367 2.185507 1.095219 5.970932 5.916014 5.029482 9.715829 9.361340 4.348382 6.995755 8.443801 7.011352 2.509651 2.524103 0.000000 5.794283 0.988995 3.761049 3.248767 5.268504 4.410021 1.989933 4.715458 2.535254 3.938354 6.100003 6.169987 6.219135 7.495631 7.551622 8.132386 3.518721 3.693739 5.367051 2.371513 4.656169 5.938660 6.748520 6.578053 6.771296 8.205188 8.300981 9.226469 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:13,15,16,12,14,10,9,6,3,8,5,4,11,7,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s6;s7;s8s9;s1s5;s5;s8;s11;s12;s14s15;s3;s3;s6;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5311966 0.2726131 0.2459136 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= 6854 LenP2D= 22946. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 5.54D-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= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -628.805379280002 -628.884429182189 -0.079049902188 -629.046701775002 -0.162272592813 -629.054631854586 -0.007930079584 -629.065050355109 -0.010418500522 -629.065717956275 -0.000667601166 -629.065748168365 -0.000030212090 -629.065757599448 -0.000009431083 -629.065758304167 -0.000000704719 -629.065758398438 -0.000000094270 -629.065758405653 -0.000000007216 -629.065758406749 -0.000000001096 -629.065758406822 -0.000000000073 -629.065758406848 -0.000000000026 -629.065758407 14 6.169363799595e+02 -3.401991193052e+03 1.183877137158e+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= 939524096 MDV= 784896199 LenX= 784896199 LenY= 784860789 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= 939523615 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157832827. 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. 88 vectors produced by pass 0 Test12= 8.15D-15 1.11D-09 XBig12= 3.12D+02 8.40D+00. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.15D-15 1.11D-09 XBig12= 6.25D+01 1.22D+00. 87 vectors produced by pass 2 Test12= 8.15D-15 1.11D-09 XBig12= 2.90D-01 5.75D-02. 87 vectors produced by pass 3 Test12= 8.15D-15 1.11D-09 XBig12= 1.61D-04 9.08D-04. 61 vectors produced by pass 4 Test12= 8.15D-15 1.11D-09 XBig12= 2.40D-08 1.43D-05. 7 vectors produced by pass 5 Test12= 8.15D-15 1.11D-09 XBig12= 2.94D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 8.15D-15 1.11D-09 XBig12= 1.30D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.711 29.547 162.051 -2.233 -1.997 142.945 320.402 65.973 311.427 -14.373 -6.874 276.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1785.800S Sat Dec 9 21:10:33 2017 -18.79083 -9.96094 -9.95999 -9.92975 -9.91992 -9.91755 -9.91519 -9.91486 -9.91210 -9.90568 -9.90482 -9.90404 -9.90038 -9.89530 -9.88627 -0.96666 -0.80157 -0.77481 -0.74390 -0.72178 -0.69084 -0.67777 -0.66739 -0.62135 -0.61082 -0.56114 -0.55188 -0.53516 -0.51221 -0.48572 -0.46144 -0.43033 -0.42820 -0.41441 -0.40061 -0.38391 -0.37869 -0.37705 -0.37253 -0.36612 -0.35958 -0.34466 -0.33599 -0.33050 -0.32132 -0.31539 -0.30881 -0.29976 -0.28952 -0.27818 -0.27305 -0.24838 -0.23141 -0.21672 -0.21595 -0.18640 -0.04912 -0.04691 -0.04267 -0.03175 -0.01784 0.02987 0.05114 0.05269 0.05967 0.08388 0.09418 0.10038 0.10862 0.11063 0.12511 0.12859 0.13781 0.14033 0.15137 0.15943 0.16382 0.16642 0.17888 0.18452 0.18728 0.19170 0.19779 0.21629 0.22844 0.23284 0.24007 0.24693 0.25910 0.26816 0.27550 0.28591 0.29014 0.30100 0.30264 0.31324 0.32913 0.33508 0.33974 0.34193 0.35379 0.35920 0.36345 0.36525 0.37607 0.37653 0.38670 0.39525 0.39953 0.40219 0.40552 0.41514 0.41860 0.42329 0.43007 0.43655 0.44386 0.45731 0.46781 0.47550 0.47791 0.49002 0.50272 0.52061 0.54555 0.54604 0.56424 0.56528 0.58177 0.60596 0.61712 0.62952 0.64021 0.64684 0.67001 0.70162 0.71929 0.72696 0.73989 0.74987 0.77748 0.78257 0.80441 0.87480 0.88919 0.90445 0.91274 0.92595 0.95656 0.96522 0.97638 0.99572 1.02465 1.03890 1.07076 1.07801 1.09883 1.10991 1.11766 1.13022 1.16786 1.18524 1.19828 1.22177 1.27052 1.29335 1.33952 1.43290 1.45412 1.46909 1.73138 7.95379 22.28068 22.37021 22.52677 22.55027 22.55938 22.58845 22.64170 22.65092 22.65738 22.67768 22.70391 22.71957 22.77358 22.80502 41.52305 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 -0.005196 -0.442780 -0.635260 0.309001 0.538852 -0.460345 0.123746 0.457362 -0.387529 -0.416779 -0.388930 -0.391516 -0.820715 -0.198313 -0.236759 -0.235459 0.263021 0.240026 0.244289 0.215022 0.230226 0.245571 0.233170 0.220065 0.227652 0.249694 0.231311 0.234349 0.356224 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 -0.005196 -0.086557 -0.132213 0.309001 0.538852 -0.216056 0.123746 0.457362 -0.172507 -0.186553 -0.388930 -0.145945 -0.139828 0.051381 -0.005448 -0.001110 0.00000 -4.56470032e-01 5.71172192e-01 1.99532895e-01 1.87710844e+02 2.95469407e+01 1.62050712e+02 -2.23270452e+00 -1.99666502e+00 1.42944680e+02 -11.5074 -3.2609 -0.0007 -0.0005 0.0004 5.3671 6.6931 23.0676 57.5821 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 -4.1863 23.0349 57.5627 58.3025 124.4572 129.0255 154.0552 180.8538 231.7100 243.3315 294.7560 313.1774 333.5398 353.6414 389.5354 431.0111 432.8309 453.6291 468.1736 495.6736 554.7852 577.5284 607.0747 646.8011 700.1800 709.4133 725.0078 755.7009 787.8952 796.3062 828.1709 871.0937 882.1039 918.0002 926.6457 943.6305 950.9435 986.0924 1003.2280 1004.4927 1040.3538 1048.4874 1077.6864 1116.4231 1153.5518 1160.0120 1171.1291 1187.6182 1212.1822 1226.1385 1252.5182 1277.9583 1292.7979 1322.8641 1368.3169 1385.8559 1398.8766 1418.6384 1421.8801 1458.0100 1462.2519 1470.6373 1477.8873 1500.4589 1569.6395 1599.8802 1608.7133 1622.8568 2973.3924 2988.3407 3035.9130 3050.2502 3080.4959 3108.0281 3126.4518 3129.4404 3139.4479 3140.4224 3157.6585 3172.8467 3584.2357 5.3094 7.2138 1.0911 3.9243 4.2582 4.7351 4.1712 5.4691 3.8137 4.6161 6.0895 3.4533 2.6192 1.3285 2.5131 3.0246 3.6381 4.3340 4.4783 4.4652 3.0453 5.0077 4.5987 6.4559 5.5829 3.3278 4.4153 1.3444 3.8638 1.4211 3.5366 1.5070 1.3959 1.4647 3.0418 1.5651 1.4270 1.3287 1.7272 4.9997 2.1990 1.5311 2.4136 1.6922 1.5490 1.2621 1.0711 1.1130 2.1082 1.8046 2.6818 1.4689 1.8032 1.4960 7.4560 3.7519 1.3460 2.4115 2.7300 1.6558 1.5127 1.0459 1.1621 2.6844 5.9676 6.9527 6.4727 6.4520 1.0371 1.0613 1.0979 1.0977 1.0986 1.0879 1.0869 1.0910 1.0960 1.0895 1.0949 1.0997 1.0659 0.0001 0.0023 0.0021 0.0079 0.0389 0.0464 0.0583 0.1054 0.1206 0.1610 0.3117 0.1996 0.1717 0.0979 0.2247 0.3310 0.4016 0.5255 0.5783 0.6464 0.5522 0.9841 0.9986 1.5913 1.6126 0.9868 1.3674 0.4523 1.4132 0.5309 1.4292 0.6737 0.6399 0.7272 1.5389 0.8211 0.7603 0.7612 1.0242 2.9723 1.4023 0.9917 1.6516 1.2427 1.2144 1.0007 0.8655 0.9249 1.8252 1.5985 2.4788 1.4134 1.7756 1.5424 8.2249 4.2456 1.5519 2.8594 3.2519 2.0738 1.9057 1.3327 1.4955 3.5608 8.6626 10.4852 9.8694 10.0117 5.4022 5.5838 5.9622 6.0176 6.1422 6.1920 6.2596 6.2953 6.3643 6.3309 6.4320 6.5225 8.0682 0.4818 0.2734 0.3809 0.4319 0.0818 0.2378 4.4997 2.1234 3.3536 3.8112 5.3557 0.7481 13.3075 106.3395 3.6524 4.3634 3.0998 4.9563 12.6990 1.1720 9.8278 8.0755 3.4080 18.2221 6.1885 0.1455 6.7152 54.5631 29.8831 47.3577 6.4395 2.6990 0.7339 1.6770 5.6194 3.3367 2.8959 0.0449 10.7247 55.3504 2.2674 10.6304 119.8036 2.8050 21.9176 84.7226 1.1769 1.4633 0.1937 6.2663 58.3228 0.4681 3.2014 6.1740 2.1963 7.0311 14.9414 12.2953 13.5145 29.0064 29.1215 13.2143 18.0461 71.1988 12.5177 2.5443 0.8802 12.9542 40.1747 11.9837 4.2947 21.0625 22.2827 19.2629 4.8409 12.4479 20.0965 9.7246 17.9478 16.5728 30.6383 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 0.10 0.00 -0.08 -0.10 0.15 0.15 -0.01 -0.12 -0.06 -0.03 -0.04 -0.01 -0.02 -0.07 -0.02 0.00 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