Gaussian 09 GINC-KIMIK2033 CBGUSER 000265568 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.03729999999985 0 1 AuxInfo=1/0/N:15,16,17,13,14,6,7,10,8,9,11,12,1,5,3,4,2/E:(2,3)(4,5)(9,10)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29BrOO1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;;s2s6;;s8;s1s6;s3s5s8;s4s5s9;s8;s9;s10;s13;s14s16;s6;s6;s7;s7;s10;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19561.inp" -scrdir="/scratch/" chk=000265568.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 000265568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 13 13 14 14 15 15 15 16 16 17 10 5 7 11 12 11 12 7 10 18 19 20 21 9 11 13 12 14 15 22 16 23 17 24 25 26 27 17 28 29 2.0129 1.3791 1.4804 1.1968 1.2003 1.4521 1.4475 1.5265 1.5289 1.1111 1.1132 1.1015 1.1022 1.4246 1.505 1.378 1.5031 1.3781 1.5101 1.1156 1.4159 1.0913 1.4158 1.0912 1.0997 1.096 1.1067 1.3894 1.0917 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 5 2 2 11 7 7 7 10 10 18 2 2 2 6 6 20 9 9 11 8 8 12 1 1 1 6 6 15 3 3 5 4 4 5 8 8 16 9 9 17 10 10 10 25 25 26 13 13 17 14 14 16 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 7 11 12 12 10 18 19 18 19 19 6 20 21 20 21 21 11 13 13 12 14 14 6 15 22 15 22 22 5 8 8 5 9 9 16 23 23 17 24 24 25 26 27 26 27 27 17 28 28 16 29 29 111.1116 120.9865 120.9831 114.639 112.2343 108.6929 109.4008 111.0794 109.6182 105.5887 102.4478 110.1036 107.6823 113.0603 112.7316 110.3977 109.8662 121.1503 128.9834 109.6149 121.1725 129.2125 107.123 108.8279 104.1263 114.7927 110.3929 110.9432 126.028 131.2546 102.6744 125.6648 131.2349 103.0225 117.7739 121.4352 120.7907 117.7674 121.4331 120.7994 112.1999 112.9796 110.3634 107.011 105.8471 108.0876 121.073 118.8694 120.0576 121.0623 118.88 120.0576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 7 7 5 5 5 2 2 12 12 2 2 11 11 10 10 10 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 11 11 13 13 9 9 13 13 9 9 11 11 8 8 14 14 8 8 12 12 1 1 1 6 6 6 22 22 22 8 8 23 23 9 9 24 24 13 13 28 28 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 5 5 7 7 7 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 12 6 20 21 3 8 3 8 4 9 4 9 2 20 21 2 20 21 2 20 21 1 15 22 1 15 22 1 15 22 12 14 12 14 3 5 3 5 16 23 16 23 4 5 4 5 17 24 17 24 25 26 27 25 26 27 25 26 27 17 28 17 28 16 29 16 29 14 29 14 29 -108.4834 93.4173 -163.2054 -42.6782 77.7354 18.4252 -163.7413 177.8271 -4.3394 -19.187 163.7237 -178.5897 4.3211 57.7403 -60.7189 173.1906 -178.9953 62.5454 -63.5451 -64.1653 177.3755 51.2849 179.9031 58.9534 -67.3298 57.9892 -62.9604 170.7564 -58.3153 -179.265 54.4518 -0.0545 -179.9505 179.8771 -0.019 -179.8114 2.5193 0.264 -177.4053 0.1908 -179.94 -179.892 -0.0228 -179.301 -2.4458 0.5842 177.4394 -0.1699 179.9655 179.9565 0.0919 51.5302 -69.552 169.3095 171.5399 50.4577 -70.6808 -62.4611 176.4567 55.3182 -0.1745 179.7631 179.9554 -0.107 0.1859 -179.7558 -179.9486 0.1097 -0.014 179.9269 -179.9509 -0.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7875 NPrTT= 39999 LenC2= 7133 LenP2D= 23557. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 6.73D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.00402 0.00495 0.00669 0.00889 0.00981 0.01161 0.01593 0.01599 0.01699 0.01986 0.02045 0.02065 0.02123 0.02196 0.02219 0.03086 0.03614 0.03926 0.04202 0.04913 0.05128 0.05605 0.05642 0.05867 0.06255 0.08442 0.10356 0.11071 0.12381 0.12905 0.14011 0.15078 0.15986 0.15999 0.16000 0.16000 0.16012 0.16031 0.17354 0.21630 0.22004 0.22591 0.22663 0.23414 0.24297 0.24478 0.24771 0.24974 0.24997 0.25621 0.26963 0.29814 0.30516 0.30807 0.31515 0.31811 0.32194 0.32479 0.32632 0.32996 0.33081 0.33476 0.33555 0.33749 0.34149 0.34617 0.34630 0.34668 0.34694 0.35306 0.37481 0.38931 0.40764 0.41844 0.46104 0.47809 0.48420 0.50220 0.87059 1.05586 RFO step: Lambda=-8.80689269D-07. 1 2 3 0.00191619 0.00000228 0.00000000 0.00000797 0.00000780 0.00000780 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 A50 A51 A52 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 D69 D70 D71 D72 3.90344 2.67257 2.85198 2.36094 2.36801 2.71342 2.70492 2.89595 2.91422 2.09145 2.08716 2.08729 2.08848 2.68284 2.83588 2.64991 2.83090 2.65031 2.88991 2.07991 2.68320 2.06818 2.68287 2.06814 2.08336 2.08727 2.09315 2.67853 2.06951 2.06942 1.93400 2.14862 2.13288 1.99049 1.97333 1.87858 1.90990 1.91452 1.91278 1.87177 1.84437 1.89240 1.89411 1.96169 1.94206 1.92567 1.90805 2.11785 2.25728 1.90335 2.11909 2.26075 1.86099 1.90153 1.78526 2.02044 1.93530 1.94301 2.20098 2.27416 1.80795 2.19029 2.27800 1.81483 2.05297 2.10674 2.12348 2.05259 2.10778 2.12281 1.93416 1.94656 1.90906 1.89030 1.87418 1.90798 2.11219 2.08773 2.08327 2.11168 2.08825 2.08326 -1.76529 1.54608 -2.99456 -0.88787 1.20411 0.15660 -2.99818 3.14099 -0.01379 -0.15311 2.99998 -3.13909 0.01401 1.02934 -1.03157 3.08192 -3.13656 1.08571 -1.08399 -1.10796 3.11432 0.94462 3.12528 1.00713 -1.22777 1.02842 -1.08972 2.95857 -1.02222 -3.14036 0.90793 0.00029 -3.14100 3.14073 -0.00056 3.13538 0.00776 -0.00494 -3.13256 0.00289 3.14140 -3.14011 -0.00160 -3.13753 -0.00826 0.00372 3.13300 -0.00228 -3.14126 3.13968 0.00071 0.92501 -1.18243 2.98803 3.02128 0.91384 -1.19889 -1.03082 -3.13827 1.03219 -0.00240 3.13786 -3.14087 -0.00061 0.00276 -3.13778 -3.14148 0.00117 -0.00043 3.14011 -3.14070 -0.00015 0.00000 -0.00008 0.00005 0.00016 0.00011 -0.00001 0.00000 -0.00005 0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00007 -0.00004 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00004 -0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00011 0.00002 -0.00010 0.00003 -0.00011 0.00003 -0.00012 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00010 0.00007 0.00007 0.00004 0.00006 -0.00008 0.00009 -0.00004 -0.00003 0.00000 -0.00006 -0.00003 0.00008 -0.00008 0.00011 -0.00005 -0.00003 0.00000 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00022 0.00023 -0.00003 -0.00010 -0.00009 -0.00008 -0.00012 0.00027 0.00022 -0.00009 0.00001 -0.00002 -0.00007 0.00021 0.00009 0.00002 0.00010 -0.00001 0.00011 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00005 -0.00009 -0.00009 -0.00005 0.00000 0.00000 0.00035 0.00023 -0.00017 0.00005 0.00017 0.00054 -0.00048 -0.00005 -0.00003 -0.00017 0.00006 0.00034 -0.00011 -0.00029 0.00029 -0.00026 0.00001 -0.00011 0.00010 -0.00015 0.00000 0.00015 0.00009 -0.00022 -0.00001 0.00037 -0.00015 -0.00012 0.00005 0.00000 0.00001 -0.00002 -0.00011 0.00010 0.00006 -0.00015 0.00009 0.00003 -0.00017 0.00015 -0.00008 0.00004 0.00030 -0.00005 -0.00023 0.00001 0.00003 0.00015 -0.00018 -0.00001 0.00019 -0.00018 -0.00026 0.00002 -0.00063 -0.00077 -0.00094 -0.00240 0.00084 -0.00268 0.00056 -0.00299 0.00016 -0.00278 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0.00014 0.00002 -0.00001 0.00001 -0.00004 0.00018 -0.00015 -0.00010 0.00024 -0.00014 -0.00003 0.00030 -0.00026 0.00014 -0.00005 -0.00038 0.00005 0.00033 -0.00007 -0.00006 -0.00023 0.00029 0.00001 -0.00032 0.00030 0.00133 -0.00183 0.00113 0.00121 0.00148 -0.00313 -0.00178 -0.00015 0.00120 0.00081 0.00190 -0.00208 -0.00099 -0.00009 0.00050 -0.00007 -0.00067 -0.00008 -0.00065 -0.00047 0.00011 -0.00046 -0.00128 -0.00136 -0.00130 -0.00019 -0.00026 -0.00020 -0.00053 -0.00060 -0.00054 0.00038 0.00009 0.00049 0.00019 0.00050 -0.00092 0.00038 -0.00104 -0.00013 -0.00021 0.00001 -0.00007 0.00151 0.00033 0.00183 0.00066 -0.00010 -0.00001 -0.00046 -0.00036 0.00070 0.00058 0.00095 0.00050 0.00037 0.00075 0.00045 0.00033 0.00071 -0.00002 0.00001 0.00006 0.00009 -0.00004 -0.00002 -0.00014 -0.00011 0.00011 0.00008 0.00008 0.00005 0.00006 -0.00029 0.00023 0.00005 0.00005 -0.00007 0.00006 -0.00014 -0.00005 0.00006 -0.00005 0.00000 0.00004 -0.00014 0.00003 -0.00002 -0.00002 0.00001 -0.00008 -0.00003 0.00007 0.00001 0.00005 0.00001 0.00002 0.00006 0.00005 0.00002 0.00001 0.00000 -0.00006 0.00011 0.00028 -0.00001 0.00003 -0.00028 0.00019 0.00001 -0.00003 0.00008 0.00013 -0.00034 0.00004 0.00005 -0.00011 0.00022 -0.00002 0.00010 -0.00007 0.00007 -0.00002 -0.00004 -0.00003 0.00015 -0.00004 -0.00010 0.00002 0.00001 0.00005 -0.00003 0.00003 -0.00008 0.00006 -0.00004 -0.00004 0.00010 -0.00005 -0.00001 0.00012 -0.00012 0.00006 -0.00001 -0.00009 0.00000 0.00010 -0.00006 -0.00003 -0.00008 0.00011 0.00001 -0.00012 0.00012 0.00108 -0.00181 0.00049 0.00045 0.00053 -0.00553 -0.00095 -0.00283 0.00176 -0.00219 0.00205 -0.00485 -0.00061 -0.00067 -0.00037 -0.00060 -0.00083 -0.00053 -0.00076 -0.00079 -0.00049 -0.00072 -0.00074 -0.00084 -0.00079 -0.00041 -0.00052 -0.00046 -0.00050 -0.00060 -0.00055 0.00200 0.00125 0.00145 0.00070 0.00260 -0.00226 0.00320 -0.00165 -0.00052 0.00002 -0.00118 -0.00065 0.00365 -0.00089 0.00448 -0.00006 -0.00042 0.00010 -0.00133 -0.00081 0.00044 0.00041 0.00055 0.00045 0.00041 0.00055 0.00039 0.00036 0.00050 0.00009 0.00030 -0.00045 -0.00024 -0.00001 0.00018 -0.00054 -0.00035 0.00018 -0.00001 -0.00003 -0.00022 3.90350 2.67228 2.85221 2.36099 2.36806 2.71336 2.70498 2.89581 2.91417 2.09151 2.08712 2.08729 2.08852 2.68270 2.83591 2.64989 2.83088 2.65032 2.88983 2.07988 2.68327 2.06818 2.68292 2.06815 2.08338 2.08733 2.09320 2.67855 2.06952 2.06943 1.93394 2.14873 2.13316 1.99048 1.97336 1.87831 1.91009 1.91454 1.91275 1.87185 1.84450 1.89207 1.89416 1.96174 1.94194 1.92589 1.90803 2.11795 2.25721 1.90342 2.11906 2.26070 1.86096 1.90168 1.78522 2.02034 1.93531 1.94302 2.20104 2.27413 1.80797 2.19021 2.27806 1.81478 2.05293 2.10683 2.12342 2.05258 2.10791 2.12269 1.93422 1.94656 1.90897 1.89030 1.87428 1.90791 2.11216 2.08765 2.08338 2.11169 2.08812 2.08337 -1.76421 1.54427 -2.99407 -0.88742 1.20465 0.15107 -2.99913 3.13816 -0.01204 -0.15530 3.00203 3.13925 0.01339 1.02867 -1.03194 3.08131 -3.13739 1.08519 -1.08475 -1.10875 3.11383 0.94390 3.12454 1.00629 -1.22855 1.02801 -1.09024 2.95811 -1.02271 -3.14097 0.90738 0.00229 -3.13975 -3.14101 0.00014 3.13798 0.00550 -0.00173 -3.13421 0.00238 3.14141 -3.14129 -0.00225 -3.13388 -0.00915 0.00820 3.13294 -0.00270 -3.14115 3.13834 -0.00011 0.92545 -1.18202 2.98858 3.02173 0.91425 -1.19833 -1.03043 -3.13791 1.03269 -0.00231 3.13816 -3.14132 -0.00085 0.00275 -3.13760 3.14117 0.00082 -0.00025 3.14010 -3.14073 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000037 0.006593 0.001917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.326400e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 13 13 14 14 15 15 15 16 16 17 10 5 7 11 12 11 12 7 10 18 19 20 21 9 11 13 12 14 15 22 16 23 17 24 25 26 27 17 28 29 2.0656 1.4143 1.5092 1.2494 1.2531 1.4359 1.4314 1.5325 1.5421 1.1067 1.1045 1.1045 1.1052 1.4197 1.5007 1.4023 1.498 1.4025 1.5293 1.1006 1.4199 1.0944 1.4197 1.0944 1.1025 1.1045 1.1076 1.4174 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 A50 A51 A52 5 2 2 11 7 7 7 10 10 18 2 2 2 6 6 20 9 9 11 8 8 12 1 1 1 6 6 15 3 3 5 4 4 5 8 8 16 9 9 17 10 10 10 25 25 26 13 13 17 14 14 16 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 7 11 12 12 10 18 19 18 19 19 6 20 21 20 21 21 11 13 13 12 14 14 6 15 22 15 22 22 5 8 8 5 9 9 16 23 23 17 24 24 25 26 27 26 27 27 17 28 28 16 29 29 110.8101 123.107 122.2053 114.0467 113.0633 107.6349 109.4291 109.6941 109.5944 107.2446 105.6746 108.4267 108.5247 112.3967 111.2716 110.333 109.3234 121.3439 129.3327 109.0541 121.4147 129.5312 106.6267 108.9495 102.2876 115.7628 110.8843 111.326 126.1071 130.3 103.5877 125.4943 130.5199 103.9818 117.6264 120.7071 121.6663 117.6046 120.767 121.6282 110.8191 111.5299 109.3809 108.3065 107.3827 109.3191 121.0195 119.618 119.3624 120.9905 119.6477 119.3618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 7 7 5 5 5 2 2 12 12 2 2 11 11 10 10 10 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 11 11 13 13 9 9 13 13 9 9 11 11 8 8 14 14 8 8 12 12 1 1 1 6 6 6 22 22 22 8 8 23 23 9 9 24 24 13 13 28 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 5 5 7 7 7 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 12 6 20 21 3 8 3 8 4 9 4 9 2 20 21 2 20 21 2 20 21 1 15 22 1 15 22 1 15 22 12 14 12 14 3 5 3 5 16 23 16 23 4 5 4 5 17 24 17 24 25 26 27 25 26 27 25 26 27 17 28 17 28 16 29 16 29 14 29 14 -101.1439 88.584 -171.5756 -50.871 68.9906 8.9727 -171.783 179.9655 -0.7902 -8.7725 171.8864 180.1435 0.8024 58.977 -59.1045 176.5808 -179.7119 62.2067 -62.108 -63.4814 178.4372 54.1225 179.0652 57.7042 -70.3458 58.9244 -62.4366 169.5134 -58.5687 -179.9297 52.0203 0.0166 -179.9661 -180.0494 -0.0321 179.6442 0.4448 -0.2829 -179.4824 0.1657 179.9889 -179.9148 -0.0916 -179.7674 -0.4731 0.2134 179.5077 -0.1309 -179.9808 179.8904 0.0405 52.9993 -67.7483 171.2015 173.1068 52.3591 -68.6911 -59.0619 -179.8095 59.1403 -0.1374 179.7864 -179.9588 -0.035 0.1581 -179.7817 180.0066 0.0669 -0.0247 179.9152 -179.9486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 286.03729999999985 AuxInfo=1/0/N:15,16,17,13,14,6,7,10,8,9,11,12,1,5,3,4,2/E:(2,3)(4,5)(9,10)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29BrOO1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;;s2s6;;s8;s1s6;s3s5s8;s4s5s9;s8;s9;s10;s13;s14s16;s6;s6;s7;s7;s10;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.618936 0.000000 7.340031 2.894361 0.000000 5.747088 2.887037 4.670739 0.000000 5.865693 1.379067 2.363296 2.358385 0.000000 2.863827 2.344419 4.863105 4.256664 3.587145 0.000000 4.291755 1.480447 3.689879 3.439741 2.358873 1.526536 0.000000 8.122132 3.619202 2.464292 3.567130 2.309285 5.878132 4.561573 0.000000 7.721942 3.619035 3.568523 2.465421 2.309831 5.735121 4.504498 1.424595 0.000000 2.012881 2.790232 5.649109 3.834646 3.930741 1.528924 2.536580 6.196712 5.759170 0.000000 7.075231 2.464232 1.196755 3.583844 1.452113 4.684763 3.409152 1.505034 2.398293 5.228805 0.000000 6.259183 2.460187 3.581604 1.200251 1.447549 4.368100 3.273227 2.393008 1.503112 4.284776 2.440632 0.000000 9.471288 4.935845 3.165705 4.831832 3.664049 7.196505 5.854939 1.377972 2.441146 7.563386 2.602554 3.703379 0.000000 8.775792 4.935547 4.832428 3.169791 3.664769 6.961711 5.765846 2.441501 1.378074 6.836324 3.708215 2.603364 2.850714 0.000000 2.879902 3.467691 6.305215 3.329568 4.223372 2.560107 3.063376 6.348419 5.619619 1.510050 5.655859 4.126156 7.720747 6.492706 0.000000 10.362169 5.977266 4.551154 5.217842 4.640628 8.221765 6.884486 2.392075 2.774900 8.423138 3.844116 4.260574 1.415926 2.442328 8.383859 0.000000 10.059319 5.977196 5.216384 4.554643 4.640970 8.122694 6.847813 2.775295 2.392008 8.114635 4.263623 3.843414 2.442528 1.415844 7.860207 1.389379 0.000000 3.002901 3.329877 5.651450 5.000285 4.457362 1.111128 2.156885 6.709518 6.552777 2.189572 5.525457 5.190869 8.009634 7.745584 2.867860 9.027331 8.914388 0.000000 2.984586 2.603388 4.760567 5.002303 3.952126 1.113248 2.167633 6.150221 6.210223 2.172527 4.816626 4.944733 7.404481 7.503931 3.504938 8.535511 8.577780 1.771650 0.000000 4.684861 2.127438 4.216766 2.954292 2.513571 2.204731 1.101487 4.562595 4.252881 2.839184 3.697292 2.994872 5.861627 5.375499 2.780341 6.728824 6.528080 2.550761 3.110367 0.000000 5.062702 2.097113 3.340139 4.287251 2.743912 2.201261 1.102220 4.648917 4.883391 3.507061 3.367940 3.892160 5.812547 6.185366 4.111291 6.956898 7.111938 2.552918 2.488690 1.809547 0.000000 2.528300 2.496948 5.276162 3.555459 3.590343 2.184218 2.859642 5.730161 5.310924 1.115580 4.819550 3.909211 7.067637 6.378628 2.174638 7.910152 7.619415 3.110980 2.483682 3.287438 3.827797 0.000000 9.947867 5.358781 3.041857 5.724687 4.214400 7.578747 6.247906 2.158310 3.439184 8.098658 2.903768 4.549778 1.091304 3.942009 8.405985 2.185815 3.430935 8.374261 7.657630 6.387783 6.035936 7.607163 0.000000 8.749115 5.357963 5.725993 3.047778 4.215193 7.180758 6.099553 3.439346 2.158297 6.862831 4.555135 2.906803 3.941911 1.091205 6.311755 3.430746 2.185751 7.923256 7.826352 5.581713 6.657808 6.442562 5.033198 0.000000 2.980659 4.299282 7.145493 3.733534 4.992117 3.513792 4.106431 6.999377 6.138922 2.178163 6.430584 4.686778 8.354819 6.868756 1.099676 8.908988 8.267082 3.827932 4.335006 3.830801 5.174864 2.558053 9.101329 6.548757 0.000000 3.162292 4.118933 6.849986 4.039842 4.855526 2.795181 3.331957 6.979575 6.278043 2.184903 6.256815 4.815640 8.338202 7.135419 1.096025 9.009144 8.490877 2.665249 3.821027 2.892236 4.239852 3.108447 9.001279 6.939617 1.765156 0.000000 3.881629 3.063196 5.729794 2.287630 3.487123 2.912565 2.837186 5.454207 4.620728 2.160605 4.937023 3.157191 6.807816 5.435321 1.106739 7.387490 6.810732 3.372927 3.893922 2.312150 3.897751 2.488755 7.558827 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0.00040 -0.00028 0.00005 0.00009 0.00187 0.00000 0.00051 -0.00002 -0.00094 -0.00131 0.00141 -0.00074 0.00205 -0.00037 0.00001 0.00001 0.00550 0.00842 0.01026 0.00138 -0.00105 0.00067 -0.00318 -0.00501 0.00379 0.00291 0.00236 0.00585 0.00438 0.00162 -0.00821 -0.01236 0.02021 -0.02007 -0.00463 -0.06837 -0.01561 0.07645 0.01742 -0.04142 -0.05652 0.04002 -0.01856 0.00455 0.02918 0.01559 -0.16029 0.00898 0.02122 0.08611 0.00010 0.00001 -0.01007 0.00455 0.00271 0.00175 0.01460 -0.00207 0.01694 0.00027 -0.01326 -0.00098 0.00259 0.01347 -0.00073 0.05189 0.08309 0.02445 0.01929 0.00815 0.57019 -0.51324 0.32537 -0.04596 0.19447 -0.34155 0.28357 -0.10677 -0.09292 0.06332 0.02537 -0.03085 -0.35119 -0.03393 -0.15508 -0.64474 -0.76185 0.11863 0.11902 -0.16189 0.21278 -0.38035 -0.09090 -0.45790 -0.22028 -0.00414 0.30333 0.29782 -0.03083 0.00665 0.20533 0.63415 0.10160 -0.52574 -0.74318 0.81262 -0.23251 -0.14910 0.44288 2.59683 -0.17455 -0.14612 -0.19381 -0.32648 0.29227 0.41371 -0.43266 -0.07800 1.26820 -0.32539 0.08762 0.32956 -0.31736 0.14132 0.67611 -0.53902 -0.79676 -0.01613 -0.72528 0.19318 -0.88289 0.00523 1.04331 1.38867 2.26789 -0.59011 -1.40013 0.67758 1.38219 0.02477 -0.01907 -0.46532 0.60670 0.06731 -0.56445 0.08360 -0.12330 -0.18046 -0.92698 -0.41660 0.09261 -0.53634 -0.30544 0.16625 -0.08588 -0.24950 -0.21437 -0.43227 0.40899 -0.07369 0.25671 -0.66291 -1.63943 -2.33653 -0.21074 -0.30201 -1.04284 2.53689 -0.15645 1.25182 0.75774 -0.09739 -0.19926 -0.51559 2.65716 0.15998 -0.16411 -0.27634 -0.04295 -0.05154 -0.01620 -0.05786 0.03538 -0.10564 -0.07201 -0.03312 0.00979 -0.00585 0.05046 -0.03449 0.02763 -0.00784 -0.03265 -0.02066 0.01302 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21261 0.76787 0.98791 1.35613 1.31805 0.22149 0.55792 0.52579 0.02283 0.03720 0.03596 1.13251 0.85911 0.95879 0.95843 0.88557 1.37158 1.11791 0.14185 0.43758 0.33650 1.13246 0.85917 0.97883 0.82867 1.31906 1.08903 0.99726 0.40728 0.18557 0.33807 1.13244 0.85919 0.97525 0.83386 1.24302 1.16054 1.00789 0.32835 0.27164 0.34808 1.15937 0.83079 0.84101 0.71507 0.84783 0.98326 1.18045 0.07402 0.11431 0.44519 1.17428 0.81416 0.72722 0.61911 0.87129 0.89910 0.90317 0.11186 0.11517 0.14161 1.17445 0.81406 0.75256 0.63511 0.82981 0.98308 0.76812 0.04614 0.21954 0.07616 1.17430 0.81379 0.75199 0.48683 0.92766 0.90985 0.79192 -0.05999 -0.19143 0.22955 1.17430 0.81379 0.75194 0.48370 0.90262 0.93388 0.79443 -0.03456 -0.22129 0.22921 1.17452 0.81408 0.72929 0.72799 0.71857 0.89910 0.91993 0.13716 0.07561 0.21653 1.17448 0.81389 0.79386 0.19697 0.89066 0.87895 0.74500 0.16290 0.07807 0.14964 1.17448 0.81385 0.79421 0.19970 0.92750 0.84514 0.74189 0.12573 0.09731 0.15162 1.17436 0.81400 0.75542 0.55333 0.92426 0.96148 0.74000 0.03880 0.18191 0.21063 1.17436 0.81401 0.75539 0.55204 0.92237 0.96303 0.74038 0.05175 0.16969 0.21142 1.17419 0.81431 0.72374 0.69325 0.94796 0.87304 0.91489 0.23081 0.12781 0.19845 1.17441 0.81413 0.75986 0.51391 0.94857 0.92051 0.74293 0.14522 -0.04064 0.23258 1.17441 0.81413 0.75971 0.51369 0.93022 0.93839 0.74385 0.06151 0.04336 0.23298 0.50631 0.25650 0.50647 0.24070 0.51618 0.24563 0.51538 0.24584 0.50574 0.18298 0.51239 0.21665 0.51259 0.21705 0.50941 0.24339 0.51253 0.25861 0.50413 0.21034 0.51567 0.24064 0.51568 0.24073 5.8961 1.2044 -2.2794 6.4351 -107.7821 -114.2037 -108.1487 5.9287 9.1354 1.3970 2.2627 -4.1589 1.8962 5.9287 9.1354 1.3970 438.1918 17.8519 -2.2840 81.8476 -9.0338 -33.8695 57.6373 -7.3981 -0.0235 -2.2411 -7849.8214 -1156.3932 -306.2844 160.3148 319.7237 133.9782 -33.1930 174.7419 -35.7451 -1350.2632 -1366.7025 -232.8339 -7.5852 59.2431 26.2859 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 0 286.03729999999985 AuxInfo=1/0/N:15,16,17,13,14,6,7,10,8,9,11,12,1,5,3,4,2/E:(2,3)(4,5)(9,10)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29BrOO1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;;s2s6;;s8;s1s6;s3s5s8;s4s5s9;s8;s9;s10;s13;s14s16;s6;s6;s7;s7;s10;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.791028 0.000000 7.448930 2.954769 0.000000 6.233590 2.922921 4.738047 0.000000 6.132173 1.414263 2.395195 2.387879 0.000000 2.909963 2.424020 4.860711 4.456641 3.696991 0.000000 4.354111 1.509203 3.708772 3.471743 2.407161 1.532469 0.000000 8.436371 3.675605 2.497649 3.601254 2.307872 5.940394 4.540128 0.000000 8.138968 3.671102 3.602225 2.500732 2.308499 5.847749 4.486465 1.419697 0.000000 2.065609 2.910874 5.766970 4.217731 4.157959 1.542141 2.564816 6.459839 6.093729 0.000000 7.280503 2.506046 1.249356 3.600792 1.435882 4.718540 3.401687 1.500681 2.382762 5.406335 0.000000 6.681148 2.491336 3.599786 1.253094 1.431380 4.516460 3.276377 2.376616 1.498047 4.628730 2.405326 0.000000 9.799508 5.015394 3.200263 4.889910 3.686104 7.258571 5.843847 1.402273 2.460291 7.843807 2.624119 3.713604 0.000000 9.274724 5.008443 4.889862 3.207478 3.686858 7.104007 5.758999 2.461328 1.402483 7.224646 3.719694 2.624052 2.880136 0.000000 2.942280 3.577263 6.482789 3.732951 4.478625 2.601340 3.112883 6.648843 5.985366 1.529273 5.869025 4.497456 8.046750 6.909425 0.000000 10.767595 6.059875 4.590565 5.275809 4.664429 8.307190 6.869041 2.414330 2.799542 8.754508 3.862846 4.278433 1.419889 2.469199 8.757908 0.000000 10.536495 6.057206 5.272760 4.596880 4.664909 8.241349 6.833887 2.800706 2.414081 8.488370 4.282937 3.861120 2.469706 1.419713 8.266342 1.417419 0.000000 3.025710 3.386298 5.599110 5.146099 4.524540 1.106745 2.144992 6.683119 6.575991 2.180237 5.496898 5.272039 7.970605 7.787494 2.882686 9.000594 8.921557 0.000000 3.019953 2.677663 4.708292 5.190174 4.028195 1.104480 2.166651 6.189801 6.307321 2.177266 4.823070 5.072881 7.440124 7.637363 3.533808 8.600511 8.685338 1.780313 0.000000 4.733100 2.133437 4.294656 2.925549 2.582758 2.204169 1.104545 4.558329 4.223526 2.847566 3.721850 2.975716 5.874875 5.343123 2.808124 6.723420 6.501666 2.527571 3.104853 0.000000 5.097468 2.135170 3.304294 4.240048 2.726754 2.190603 1.105174 4.505080 4.736534 3.525672 3.280680 3.790933 5.667783 6.038410 4.147430 6.793089 6.948691 2.510742 2.486351 1.813771 0.000000 2.538864 2.664747 5.486163 4.032550 3.899050 2.190833 2.914718 6.143241 5.799274 1.100639 5.111155 4.375694 7.509587 6.932070 2.185026 8.417218 8.169879 3.094336 2.477051 3.326266 3.888136 0.000000 10.195720 5.423176 3.053098 5.775893 4.224989 7.596533 6.224043 2.175207 3.453334 8.321076 2.920589 4.549648 1.094431 3.974516 8.683109 2.201237 3.468593 8.294048 7.641467 6.403620 5.890126 7.983814 0.000000 9.292071 5.412166 5.777547 3.063799 4.226410 7.335150 6.083491 3.454488 2.176016 7.268109 4.556675 2.923751 3.974500 1.094413 6.742701 3.467933 2.200662 7.982271 7.976874 5.523594 6.506265 7.004880 5.068842 0.000000 3.028753 4.398018 7.341969 4.226285 5.267862 3.542290 4.149060 7.382594 6.613683 2.180034 6.682200 5.138265 8.777774 7.430406 1.102464 9.410752 8.821408 3.842530 4.345808 3.862510 5.207888 2.532893 9.461579 7.147883 0.000000 3.184390 4.227226 6.994310 4.375311 5.084277 2.833228 3.385518 7.205591 6.560026 2.190539 6.424386 5.118720 8.580112 7.455633 1.104538 9.285829 8.795215 2.676154 3.845138 2.934073 4.267443 3.108938 9.200237 7.274142 1.788966 0.000000 3.941558 3.128364 5.930919 2.662052 3.732755 2.925085 2.862269 5.763751 4.983132 2.165591 5.157378 3.516883 7.149429 5.838863 1.107648 7.769585 7.210532 3.359041 3.895743 2.321851 3.919571 2.514099 7.860830 5.642555 1.780996 1.804546 0.000000 11.822512 7.083496 5.352659 6.365531 5.702343 9.328655 7.883047 3.410983 3.894545 9.820895 4.785164 5.372458 2.180001 3.453526 9.848368 1.095140 2.175009 10.009582 9.579956 7.761938 7.734900 9.473981 2.535752 4.365203 10.505675 10.364749 8.862502 0.000000 11.450638 7.079439 6.362179 5.360796 5.702990 9.225411 7.829142 3.895654 3.410993 9.401238 5.376993 4.784616 3.453889 2.180124 9.070870 2.174963 1.095092 9.884419 9.713505 7.422455 7.974140 9.085384 4.365759 2.535410 9.564637 9.583100 7.988966 2.491349 0.000000 1.1505229 0.1226951 0.1133254 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= 190 190 190 190 190 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7875 NPrTT= 39999 LenC2= 7078 LenP2D= 23286. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 7.07D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -756.941492358208 -756.665037260323 0.276455097885 -757.199658807072 -0.534621546750 -757.282968935881 -0.083310128808 -757.293519367742 -0.010550431861 -757.295680277472 -0.002160909730 -757.295809518071 -0.000129240599 -757.295825048854 -0.000015530783 -757.295827584082 -0.000002535229 -757.295828340737 -0.000000756655 -757.295828401245 -0.000000060508 -757.295828405599 -0.000000004354 -757.295828406044 -0.000000000445 -757.295828406085 -0.000000000041 -757.295828406105 -0.000000000020 -757.295828406 15 7.456255936420e+02 -4.045233246030e+03 1.400611425235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505298. IVT= 135023 IEndB= 135023 NGot= 939524096 MDV= 756783469 LenX= 756783469 LenY= 756745003 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.31969446e+00 4.73846236e-01 -8.96779642e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.012241181 -0.001472681 0.005382637 -0.011122869 -0.002154160 0.007470780 -0.009060865 -0.078402958 0.000403528 -0.044106176 0.063039609 0.002213865 0.025370752 0.004330513 0.004532948 -0.007975819 -0.013122033 -0.007431251 -0.008070178 -0.004792144 -0.000388307 -0.018080003 0.005189329 0.000409131 -0.013523483 -0.013959470 -0.000267022 0.009559345 -0.001215316 0.008528088 0.008738895 0.084062292 -0.002693391 0.048811283 -0.068764439 -0.004203947 0.013622479 -0.007951614 -0.000042007 0.008077746 0.013734054 0.000155928 0.007059805 0.013490970 -0.003640210 0.009237109 -0.015238102 -0.000139806 0.000707144 0.017932725 0.000412388 0.001323186 0.002576069 0.002045799 0.002449294 0.003937796 -0.001822977 0.000493629 0.001624007 -0.000111816 -0.001975672 -0.000983576 -0.003225909 -0.006168356 0.000551886 -0.007438814 -0.000302841 -0.002400162 -0.000036634 -0.001332067 0.002062084 0.000002134 -0.001304956 0.000376704 0.003192689 -0.004661830 -0.002222128 -0.004768668 -0.000423101 -0.001508797 0.001172558 0.002561645 0.000234566 0.000126681 0.002337085 0.001044978 0.000161606 0.084062292 0.018688128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -757.310357088155 -757.310402249974 -0.000045161819 -757.310398913650 0.000003336324 -757.310402978856 -0.000004065206 -757.310402992978 -0.000000014122 -757.310403035122 -0.000000042143 -757.310403036424 -0.000000001302 -757.310403036760 -0.000000000337 -757.310403036784 -0.000000000024 -757.310403036780 0.000000000004 -757.310403037 10 7.448757203903e+02 -4.006106848038e+03 1.381486236593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505298. IVT= 135023 IEndB= 135023 NGot= 939524096 MDV= 756783469 LenX= 756783469 LenY= 756745003 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838433 -18.787175 -18.785066 -14.107512 -10.044428 -10.043173 -9.970820 -9.961111 -9.956415 -9.955982 -9.949798 -9.949401 -9.947835 -9.947544 -9.921590 -9.893864 -1.040193 -0.985900 -0.979086 -0.872130 -0.811053 -0.765433 -0.727880 -0.722444 -0.698562 -0.661898 -0.640075 -0.613632 -0.588127 -0.577905 -0.543332 -0.521541 -0.494651 -0.485586 -0.454238 -0.448614 -0.444124 -0.432666 -0.424274 -0.412493 -0.402917 -0.395777 -0.390678 -0.375332 -0.371518 -0.365913 -0.359167 -0.356376 -0.346702 -0.345895 -0.319007 -0.317210 -0.297499 -0.271631 -0.270210 -0.267887 -0.259982 -0.248923 -0.235158 -0.233595 -0.231450 -0.136545 -0.089890 -0.052403 -0.034003 -0.014174 0.000240 0.041781 0.047258 0.053827 0.064967 0.079607 0.085809 0.087086 0.099543 0.110436 0.111156 0.116520 0.119308 0.126778 0.132238 0.136049 0.155063 0.162057 0.166175 0.174062 0.176387 0.181640 0.195921 0.200139 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15.955481 15.955743 15.958327 15.960772 15.951760 15.951275 15.954699 15.954817 15.956268 15.956211 15.956530 15.956237 2.334782 2.672860 2.721489 1.982015 1.641686 1.182756 1.508944 1.674002 1.333453 1.297343 1.963622 1.596938 1.553513 1.579797 1.467559 1.326873 1.534421 1.556807 1.333382 1.618048 1.057577 1.469185 1.263948 1.211699 2.084777 1.856996 1.833858 1.210050 1.648702 1.232022 1.480817 1.332693 1.513655 1.505602 1.271114 1.209815 1.050898 1.984007 1.826459 1.368765 2.353016 1.988382 1.786504 0.770141 1.382323 1.932498 1.576985 1.366673 1.743095 2.962173 2.298570 0.359625 0.394728 0.946900 1.844090 1.434762 1.777436 1.443566 1.209335 1.290375 0.996510 1.242095 1.232720 1.148887 1.756801 1.396000 1.566067 1.692472 1.156742 1.415817 1.375291 1.508077 0.936207 1.842528 1.244008 1.444764 1.739679 1.465290 1.414533 1.654695 1.494598 1.356826 1.273467 1.309412 1.698996 1.791880 1.760763 1.634123 1.964429 2.134052 1.590802 1.719254 1.815652 1.522369 1.580014 1.710565 1.645423 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-0.160259 -0.191315 -0.376962 -0.299019 0.165528 0.171988 -0.412766 0.115588 0.128569 -0.354194 -0.354429 -0.698423 -0.211490 -0.212247 0.237184 0.252828 0.238186 0.238778 0.311280 0.270953 0.270361 0.247202 0.228863 0.285529 0.243685 0.243582 0.00000 -10.04317 -9.97082 -9.96111 -9.95642 -9.95598 -9.94980 -9.94940 -9.94783 -9.94754 -9.92159 -9.89386 -1.04019 -0.98590 -0.97909 -0.87213 -0.81105 -0.76543 -0.72788 -0.72244 -0.69856 -0.66190 -0.64008 -0.61363 -0.58813 -0.57790 -0.54333 -0.52154 -0.49465 -0.48559 -0.45424 -0.44861 -0.44412 -0.43267 -0.42427 -0.41249 -0.40292 -0.39578 -0.39068 -0.37533 -0.37152 -0.36591 -0.35917 -0.35638 -0.34670 -0.34590 -0.31901 -0.31721 -0.29750 -0.27163 -0.27021 -0.26789 -0.25998 -0.24892 -0.23516 -0.23359 -0.23145 -0.13654 -0.08989 -0.05240 -0.03400 -0.01417 0.00024 0.04178 0.04726 0.05383 0.06497 0.07961 0.08581 0.08709 0.09954 0.11044 0.11116 0.11652 0.11931 0.12678 0.13224 0.13605 0.15506 0.16206 0.16618 0.17406 0.17639 0.18164 0.19592 0.20014 0.21198 0.21648 0.22299 0.22512 0.24660 0.25543 0.25832 0.26545 0.26826 0.28096 0.28637 0.29434 0.29844 0.30571 0.31101 0.31305 0.32616 0.32768 0.33373 0.33962 0.34420 0.34616 0.36332 0.37841 0.38903 0.39614 0.40184 0.40872 0.41442 0.41804 0.42419 0.43110 0.44230 0.45117 0.45664 0.46326 0.46912 0.48910 0.49711 0.50717 0.51973 0.54524 0.57090 0.58368 0.58828 0.61290 0.62286 0.64464 0.65698 0.69493 0.69928 0.72804 0.75803 0.77273 0.77767 0.81295 0.82114 0.84501 0.86479 0.88030 0.88598 0.90126 0.92448 0.94209 0.95822 0.97114 0.98851 0.99317 1.03207 1.04365 1.06064 1.07035 1.09081 1.10533 1.14158 1.14829 1.15907 1.17899 1.19963 1.23781 1.24927 1.28658 1.34265 1.37013 1.42572 1.64660 1.71046 1.73280 6.65128 22.22247 22.45205 22.45278 22.51559 22.54101 22.54670 22.55004 22.62929 22.63376 22.64684 22.65673 22.75236 31.42944 41.48138 41.52311 41.53753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83843 -18.78718 -18.78507 -14.10751 -10.04443 -10.04317 -9.97082 -9.96111 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21359 0.76701 0.96749 1.34544 1.34048 0.22148 0.55639 0.55610 0.02228 0.03692 0.03600 1.13260 0.85902 0.96592 0.96259 0.85277 1.38336 1.10222 0.15547 0.44348 0.33601 1.13256 0.85910 0.98234 0.85236 1.32173 1.05069 0.99060 0.42523 0.20864 0.35196 1.13255 0.85911 0.97943 0.85644 1.24217 1.12473 0.99950 0.36160 0.28112 0.36007 1.15937 0.83082 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0.73864 0.06653 0.03670 0.23699 0.50688 0.25535 0.50910 0.23416 0.51471 0.24778 0.51348 0.24806 0.51191 0.17734 0.51031 0.21832 0.51046 0.21880 0.50805 0.24498 0.50868 0.26408 0.50432 0.22495 0.51376 0.24411 0.51379 0.24415 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br O O O N C C C C C C C C C C C C H H H H H H H H H H H H -0.063190 -0.193449 -0.175208 -0.196716 -0.177211 -0.371692 -0.291018 0.172198 0.180541 -0.395626 0.117910 0.123822 -0.343942 -0.344816 -0.676333 -0.208518 -0.209222 0.237765 0.256746 0.237511 0.238460 0.310746 0.271378 0.270743 0.246970 0.227232 0.270730 0.242123 0.242065 0.00000 2.37055096e+00 5.22397532e-01 -9.76718663e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0253 1.3278 -2.4826 6.6506 -107.5161 -115.4723 -108.1842 3.8259 6.9366 1.7534 2.8748 -5.0814 2.2067 3.8259 6.9366 1.7534 477.3157 23.2293 4.6769 83.0078 4.7794 -29.2331 56.4239 -3.8745 -1.2005 -4.3164 -8619.5257 -1150.7056 -250.2700 65.1505 207.1122 77.1638 2.6119 118.0666 -1.8084 -1439.1975 -1462.1934 -222.5468 2.7744 32.7445 7.1542 0 -757.310403 3.318E-9 1.069E-4 2.1373128,-3.7779125,1.6405996,2.8444512,5.1571643,1.3036103 C01 [X(C12H12Br1N1O3)] 2.370551 0.5223975 -0.9767187 @ 0.000005633 -0.000018338 0.000011309 0.000098134 0.000025661 0.000040695 -0.000038351 -0.000152886 0.000203726 -0.000084215 0.000078008 -0.000221667 -0.000125155 -0.000009676 0.000011909 0.000045984 -0.000009365 0.000029460 -0.000071943 -0.000036645 -0.000072491 -0.000003353 0.000068609 0.000151519 -0.000049287 -0.000122112 -0.000172872 -0.000015693 -0.000027901 -0.000004497 0.000081980 0.000210166 -0.000557247 0.000166977 -0.000059898 0.000578622 -0.000007227 -0.000016273 0.000068696 -0.000016666 0.000027098 -0.000061223 -0.000000512 0.000033935 0.000014838 -0.000002036 0.000022710 -0.000014180 -0.000006810 -0.000012983 0.000015462 0.000003622 -0.000003499 -0.000039210 0.000010831 0.000019178 -0.000007880 0.000007010 -0.000006278 0.000032943 0.000002227 -0.000007091 -0.000006402 -0.000011378 0.000003540 0.000006434 0.000011533 0.000016476 -0.000005194 0.000015004 0.000002230 0.000000642 0.000001166 -0.000011944 -0.000011251 -0.000007652 -0.000016877 0.000002297 0.000013289 -0.000012544 0.000005492 -0.000006608 -0.000004625 -0.000010221 -0.000016503 0.000021323 0.000010291 286.03729999999985 AuxInfo=1/0/N:15,16,17,13,14,6,7,10,8,9,11,12,1,5,3,4,2/E:(2,3)(4,5)(9,10)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29BrOO1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;;s2s6;;s8;s1s6;s3s5s8;s4s5s9;s8;s9;s10;s13;s14s16;s6;s6;s7;s7;s10;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000265568 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.03729999999985 0 1 AuxInfo=1/0/N:15,16,17,13,14,6,7,10,8,9,11,12,1,5,3,4,2/E:(2,3)(4,5)(9,10)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29BrOO1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;;s2s6;;s8;s1s6;s3s5s8;s4s5s9;s8;s9;s10;s13;s14s16;s6;s6;s7;s7;s10;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20103.inp" -scrdir="/scratch/" chk=000265568-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 000265568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000580 0.000109 0.078718 0.020339 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.575393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.4344417986 195 451 195 61 61 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 0 286.03729999999985 AuxInfo=1/0/N:15,16,17,13,14,6,7,10,8,9,11,12,1,5,3,4,2/E:(2,3)(4,5)(9,10)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29BrOO1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;;s2s6;;s8;s1s6;s3s5s8;s4s5s9;s8;s9;s10;s13;s14s16;s6;s6;s7;s7;s10;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.791029 0.000000 7.448930 2.954769 0.000000 6.233590 2.922921 4.738047 0.000000 6.132174 1.414263 2.395195 2.387879 0.000000 2.909963 2.424021 4.860711 4.456641 3.696991 0.000000 4.354111 1.509203 3.708773 3.471744 2.407162 1.532469 0.000000 8.436372 3.675604 2.497648 3.601254 2.307872 5.940394 4.540129 0.000000 8.138969 3.671102 3.602225 2.500733 2.308499 5.847750 4.486466 1.419697 0.000000 2.065609 2.910875 5.766970 4.217731 4.157959 1.542142 2.564817 6.459840 6.093730 0.000000 7.280504 2.506045 1.249357 3.600792 1.435881 4.718540 3.401687 1.500681 2.382762 5.406335 0.000000 6.681148 2.491336 3.599786 1.253094 1.431380 4.516460 3.276378 2.376616 1.498048 4.628730 2.405326 0.000000 9.799508 5.015393 3.200262 4.889910 3.686105 7.258571 5.843847 1.402273 2.460291 7.843807 2.624119 3.713605 0.000000 9.274725 5.008443 4.889862 3.207479 3.686859 7.104008 5.759000 2.461328 1.402483 7.224647 3.719694 2.624053 2.880136 0.000000 2.942280 3.577264 6.482790 3.732951 4.478626 2.601341 3.112883 6.648843 5.985366 1.529273 5.869025 4.497455 8.046751 6.909426 0.000000 10.767596 6.059875 4.590565 5.275809 4.664430 8.307190 6.869041 2.414331 2.799542 8.754509 3.862846 4.278433 1.419889 2.469199 8.757908 0.000000 10.536495 6.057206 5.272760 4.596879 4.664909 8.241349 6.833887 2.800706 2.414081 8.488370 4.282937 3.861120 2.469706 1.419712 8.266342 1.417419 0.000000 3.025710 3.386299 5.599111 5.146099 4.524541 1.106746 2.144991 6.683120 6.575992 2.180237 5.496898 5.272039 7.970605 7.787494 2.882685 9.000594 8.921558 0.000000 3.019953 2.677663 4.708293 5.190174 4.028195 1.104480 2.166651 6.189801 6.307322 2.177267 4.823070 5.072881 7.440124 7.637363 3.533809 8.600511 8.685338 1.780313 0.000000 4.733100 2.133436 4.294656 2.925549 2.582758 2.204169 1.104545 4.558329 4.223527 2.847566 3.721849 2.975716 5.874875 5.343124 2.808124 6.723420 6.501666 2.527570 3.104853 0.000000 5.097469 2.135170 3.304294 4.240048 2.726753 2.190603 1.105173 4.505080 4.736534 3.525673 3.280679 3.790933 5.667783 6.038410 4.147430 6.793089 6.948691 2.510743 2.486351 1.813771 0.000000 2.538864 2.664748 5.486164 4.032551 3.899051 2.190833 2.914719 6.143242 5.799275 1.100639 5.111156 4.375694 7.509587 6.932070 2.185026 8.417219 8.169879 3.094336 2.477051 3.326266 3.888137 0.000000 10.195721 5.423175 3.053097 5.775892 4.224989 7.596533 6.224043 2.175207 3.453334 8.321077 2.920589 4.549649 1.094431 3.974516 8.683109 2.201237 3.468594 8.294048 7.641467 6.403619 5.890125 7.983814 0.000000 9.292071 5.412165 5.777547 3.063799 4.226410 7.335149 6.083492 3.454489 2.176016 7.268109 4.556675 2.923750 3.974501 1.094413 6.742701 3.467934 2.200662 7.982271 7.976874 5.523594 6.506265 7.004880 5.068843 0.000000 3.028754 4.398019 7.341969 4.226285 5.267862 3.542290 4.149060 7.382594 6.613683 2.180034 6.682200 5.138264 8.777775 7.430406 1.102465 9.410752 8.821408 3.842530 4.345809 3.862510 5.207888 2.532893 9.461579 7.147882 0.000000 3.184390 4.227227 6.994311 4.375312 5.084277 2.833229 3.385518 7.205592 6.560027 2.190540 6.424387 5.118720 8.580113 7.455634 1.104538 9.285829 8.795215 2.676154 3.845139 2.934074 4.267443 3.108938 9.200238 7.274142 1.788967 0.000000 3.941559 3.128364 5.930919 2.662052 3.732755 2.925086 2.862269 5.763751 4.983133 2.165592 5.157377 3.516883 7.149429 5.838863 1.107648 7.769585 7.210532 3.359041 3.895743 2.321851 3.919571 2.514099 7.860829 5.642554 1.780997 1.804546 0.000000 11.822513 7.083496 5.352659 6.365531 5.702343 9.328655 7.883048 3.410984 3.894545 9.820895 4.785164 5.372459 2.180001 3.453527 9.848369 1.095140 2.175010 10.009583 9.579957 7.761939 7.734900 9.473982 2.535752 4.365204 10.505676 10.364750 8.862502 0.000000 11.450638 7.079438 6.362178 5.360796 5.702990 9.225410 7.829142 3.895653 3.410992 9.401238 5.376992 4.784616 3.453889 2.180123 9.070870 2.174963 1.095092 9.884419 9.713505 7.422455 7.974139 9.085384 4.365759 2.535410 9.564637 9.583100 7.988965 2.491349 0.000000 C12H12BrNO3 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 0 286.03729999999985 AuxInfo=1/0/N:15,16,17,13,14,6,7,10,8,9,11,12,1,5,3,4,2/E:(2,3)(4,5)(9,10)(11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29BrOO1O1NCCC3C3CC3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;;s2s6;;s8;s1s6;s3s5s8;s4s5s9;s8;s9;s10;s13;s14s16;s6;s6;s7;s7;s10;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1505228 0.1226951 0.1133253 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7875 NPrTT= 39999 LenC2= 7078 LenP2D= 23286. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 7.07D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -756.952432826419 -756.547605510026 0.404827316393 -757.051932656797 -0.504327146771 -757.302260571753 -0.250327914956 -757.306496116185 -0.004235544432 -757.310141808820 -0.003645692636 -757.310339356701 -0.000197547881 -757.310397573600 -0.000058216898 -757.310405076964 -0.000007503364 -757.310407438171 -0.000002361207 -757.310407774030 -0.000000335859 -757.310407792364 -0.000000018334 -757.310407793864 -0.000000001500 -757.310407794098 -0.000000000234 -757.310407794127 -0.000000000029 -757.310407794 15 7.448756937602e+02 -4.006106717331e+03 1.381486173978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=186505618. IVT= 135343 IEndB= 135343 NGot= 939524096 MDV= 756783149 LenX= 756783149 LenY= 756744683 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523607 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=186379101. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 9.08D-15 1.11D-09 XBig12= 4.59D+02 1.26D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.08D-15 1.11D-09 XBig12= 2.63D+02 2.70D+00. 87 vectors produced by pass 2 Test12= 9.08D-15 1.11D-09 XBig12= 9.41D-01 1.11D-01. 87 vectors produced by pass 3 Test12= 9.08D-15 1.11D-09 XBig12= 7.79D-04 2.98D-03. 67 vectors produced by pass 4 Test12= 9.08D-15 1.11D-09 XBig12= 9.85D-08 2.39D-05. 10 vectors produced by pass 5 Test12= 9.08D-15 1.11D-09 XBig12= 7.71D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.11D-09 XBig12= 1.56D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.21D-15 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.259 -6.913 162.985 1.450 -0.679 82.331 415.812 0.325 393.478 5.457 -6.636 131.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1719.900S Mon Mar 5 01:34:31 2018 -18.83843 -18.78718 -18.78506 -14.10751 -10.04443 -10.04317 -9.97082 -9.96111 -9.95642 -9.95598 -9.94980 -9.94940 -9.94784 -9.94754 -9.92159 -9.89386 -1.04019 -0.98590 -0.97909 -0.87213 -0.81105 -0.76543 -0.72788 -0.72244 -0.69856 -0.66190 -0.64008 -0.61363 -0.58813 -0.57791 -0.54333 -0.52154 -0.49465 -0.48559 -0.45424 -0.44861 -0.44412 -0.43267 -0.42427 -0.41249 -0.40292 -0.39578 -0.39068 -0.37533 -0.37152 -0.36591 -0.35917 -0.35637 -0.34670 -0.34590 -0.31901 -0.31721 -0.29750 -0.27163 -0.27021 -0.26789 -0.25998 -0.24893 -0.23516 -0.23360 -0.23145 -0.13654 -0.08989 -0.05240 -0.03400 -0.01418 0.00024 0.04179 0.04726 0.05383 0.06497 0.07961 0.08581 0.08708 0.09954 0.11044 0.11115 0.11652 0.11931 0.12678 0.13223 0.13604 0.15507 0.16206 0.16618 0.17406 0.17638 0.18164 0.19592 0.20014 0.21198 0.21648 0.22300 0.22512 0.24660 0.25542 0.25832 0.26544 0.26824 0.28096 0.28638 0.29434 0.29844 0.30571 0.31101 0.31305 0.32615 0.32768 0.33373 0.33962 0.34421 0.34615 0.36334 0.37842 0.38901 0.39614 0.40184 0.40872 0.41443 0.41803 0.42419 0.43110 0.44230 0.45117 0.45663 0.46327 0.46911 0.48910 0.49710 0.50717 0.51973 0.54523 0.57091 0.58367 0.58829 0.61289 0.62286 0.64464 0.65699 0.69493 0.69928 0.72805 0.75803 0.77274 0.77766 0.81296 0.82114 0.84500 0.86479 0.88030 0.88598 0.90126 0.92447 0.94208 0.95823 0.97114 0.98850 0.99316 1.03207 1.04365 1.06061 1.07035 1.09081 1.10533 1.14157 1.14828 1.15907 1.17899 1.19962 1.23781 1.24928 1.28657 1.34264 1.37012 1.42572 1.64660 1.71046 1.73280 6.65128 22.22247 22.45205 22.45278 22.51559 22.54101 22.54670 22.55004 22.62929 22.63376 22.64684 22.65673 22.75236 31.42944 41.48138 41.52311 41.53753 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br O O O N C C C C C C C C C C C C H H H H H H H H H H H H -0.063178 -0.193475 -0.175205 -0.196701 -0.177196 -0.371730 -0.290955 0.172158 0.180561 -0.395619 0.117898 0.123780 -0.343920 -0.344806 -0.676348 -0.208522 -0.209219 0.237767 0.256749 0.237502 0.238463 0.310747 0.271374 0.270745 0.246972 0.227234 0.270733 0.242126 0.242065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O O N C C C C C C C C C C C C -0.063178 -0.193475 -0.175205 -0.196701 -0.177196 0.122786 0.185010 0.172158 0.180561 -0.084871 0.117898 0.123780 -0.072546 -0.074062 0.068591 0.033605 0.032846 0.00000 2.40745343e+00 -5.40360617e-01 8.70948356e-01 2.54259462e+02 -6.91339453e+00 1.62984732e+02 1.45040807e+00 -6.78710308e-01 8.23307982e+01 -8.6127 -0.0007 0.0004 0.0004 4.0753 5.1468 23.8275 25.8764 34.9934 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 23.6061 25.8029 34.7099 61.8329 78.6269 128.7093 139.1476 173.4167 196.9602 216.0141 233.7970 251.0794 284.4901 302.0639 313.1639 345.3900 369.4893 403.8188 409.9623 454.3821 511.3568 532.2249 578.1126 615.8618 657.4786 685.8352 688.3456 697.9236 779.6648 785.0256 791.0272 829.1507 852.4325 908.1988 922.5149 937.0335 968.6555 974.9133 1008.1063 1015.0449 1017.3962 1034.1131 1056.7886 1084.5128 1119.0841 1149.1139 1165.8653 1168.2338 1179.8121 1192.2510 1196.7786 1251.3336 1273.8136 1284.2702 1338.3925 1345.8370 1366.4143 1396.7405 1415.2470 1449.7250 1452.0819 1453.7633 1462.2657 1472.9477 1488.4693 1611.1587 1618.3784 1642.5014 1684.9746 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