Gaussian 09 GINC-KIMIK2034 CBGUSER 000257888 EM64L-G09RevD.01 22-Feb-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 288.0745999999998 0 1 AuxInfo=1/0/N:18,10,11,8,9,14,15,12,13,5,7,6,17,16,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:33BrOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s2s12s13;s1s14s15;s2;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19427.inp" -scrdir="/scratch/" chk=000257888.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 000257888 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 79 16 12 12 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 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 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 1.0078250 1.0078250 3 0 0 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 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 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 R31 R32 R33 R34 R35 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 18 18 17 16 18 4 5 6 19 5 7 20 21 22 8 9 10 11 12 23 13 24 14 25 15 26 16 27 16 28 17 29 17 30 31 32 33 1.913 1.3785 1.4474 1.5305 1.5203 1.4865 1.1012 1.5204 1.4869 1.1019 1.0879 1.0881 1.4086 1.3996 1.4037 1.4039 1.3887 1.0902 1.3991 1.0902 1.3974 1.0896 1.3972 1.0896 1.4115 1.0875 1.3992 1.0841 1.3965 1.0907 1.3966 1.0906 1.0936 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 16 4 4 5 5 6 3 3 5 5 7 3 3 4 4 21 3 3 8 4 4 10 6 6 12 6 6 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 2 2 12 1 1 14 2 2 2 31 31 32 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 6 19 6 19 19 7 20 7 20 20 21 22 21 22 22 8 9 9 10 11 11 12 23 23 13 24 24 14 25 25 15 26 26 16 27 27 16 28 28 17 29 29 17 30 30 12 13 13 14 15 15 31 32 33 32 33 33 117.8508 120.1219 117.6109 120.7658 117.4665 112.0076 120.4041 117.6482 120.7747 117.4965 111.7911 119.2064 119.7009 119.6992 119.014 110.7511 119.992 120.256 119.7325 120.1646 120.0406 119.7743 120.565 119.6077 119.8273 120.8148 119.7754 119.4097 120.3001 119.8813 119.8186 120.3022 119.8239 119.8738 118.6703 121.8588 119.4709 118.4281 119.8928 121.6791 119.0248 120.0968 120.8784 119.0235 120.1071 120.8694 112.5337 125.6771 121.7892 119.2158 119.2092 121.575 110.3618 110.3623 101.7619 111.979 110.9643 110.9687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 18 18 16 16 16 6 6 19 19 6 6 19 19 4 4 5 5 19 19 7 7 20 20 3 3 5 5 20 20 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 23 23 6 6 24 24 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 18 18 18 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 13 31 32 33 7 20 7 20 21 22 21 22 8 9 8 9 8 9 21 22 21 22 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 17 29 17 29 17 30 17 30 2 13 2 13 2 12 2 12 1 15 1 15 1 14 1 14 -179.8494 0.1578 62.0872 -62.2157 179.9331 139.5626 -2.9318 -2.845 -145.3394 -141.1809 0.6493 2.0414 143.8715 -55.1487 126.4604 -125.7721 55.837 89.186 -89.205 0.7566 -140.7584 143.6056 2.0906 -54.2079 127.4395 -124.9506 56.6967 90.2839 -88.0688 -178.5179 1.5214 -0.1185 179.9208 178.5041 -1.464 0.109 -179.8591 -178.4841 1.5587 -0.127 179.9158 178.4859 -1.4984 0.1268 -179.8575 0.0606 -179.959 -179.9787 0.0016 -0.042 179.9982 179.9262 -0.0336 0.0454 -179.9579 -179.9974 -0.0006 -0.0449 179.9757 179.9394 -0.0399 -179.986 0.0071 0.0331 -179.9737 179.9756 -0.0166 -0.0654 179.9424 -179.9716 0.0378 0.0316 -179.9589 179.9714 -0.038 -0.0494 179.9411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 9453 NPrTT= 47686 LenC2= 8212 LenP2D= 26739. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 5.97D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00735 0.01015 0.01065 0.01455 0.01601 0.01749 0.01893 0.01981 0.02006 0.02028 0.02043 0.02066 0.02090 0.02094 0.02099 0.02102 0.02106 0.02118 0.02128 0.02132 0.02132 0.02148 0.02181 0.02363 0.02630 0.02860 0.03899 0.06952 0.09742 0.10041 0.10364 0.10597 0.13692 0.14554 0.15550 0.15839 0.15985 0.15999 0.16000 0.16001 0.16008 0.16045 0.16078 0.16112 0.16537 0.17606 0.18159 0.20093 0.22031 0.22318 0.22699 0.23792 0.23876 0.24480 0.24999 0.25031 0.25842 0.25989 0.27725 0.28005 0.32519 0.32904 0.33504 0.33813 0.33852 0.33988 0.34333 0.34397 0.34724 0.34736 0.34769 0.34836 0.34859 0.34938 0.35037 0.35084 0.35542 0.35842 0.39647 0.41017 0.41670 0.41865 0.41930 0.44735 0.45027 0.45293 0.45602 0.46145 0.46541 0.47603 0.50173 0.53815 RFO step: Lambda=-1.93848681D-06. 1 2 0.00108537 0.00000079 0.00000318 0.00000316 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 R31 R32 R33 R34 R35 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 A53 A54 A55 A56 A57 A58 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 D73 D74 D75 D76 D77 3.71883 2.65466 2.76683 2.90387 2.90916 2.84519 2.07769 2.91031 2.84415 2.07658 2.06866 2.06845 2.68653 2.67358 2.67984 2.68046 2.65750 2.07257 2.67210 2.07230 2.67099 2.07142 2.67008 2.07136 2.67935 2.06801 2.67737 2.06775 2.66339 2.06700 2.66434 2.06711 2.09321 2.09334 2.07852 2.05024 2.11708 1.99932 2.11746 1.99303 2.00075 2.12364 2.00153 2.11677 1.99666 1.99385 2.05542 2.05624 2.05583 2.05294 2.00720 2.10948 2.11350 2.05950 2.11285 2.10493 2.06473 2.11717 2.08218 2.08382 2.12292 2.07777 2.08249 2.11760 2.08485 2.08074 2.11771 2.08279 2.08268 2.09081 2.12283 2.06955 2.08212 2.08724 2.11383 2.07348 2.10565 2.10405 2.07343 2.10598 2.10377 2.01238 2.17696 2.09384 2.08172 2.08204 2.11941 1.94414 1.94399 1.83510 1.91133 1.91397 1.91390 3.13937 0.00097 1.06937 -1.07019 3.14126 2.42569 -0.09685 -0.09624 -2.61879 -2.47391 0.05454 0.03815 2.56660 -0.98006 2.20279 -2.23227 0.95058 1.54141 -1.55892 0.05941 -2.46426 2.56270 0.03902 -0.88374 2.29774 -2.13767 1.04382 1.64129 -1.46041 -3.10088 0.04647 0.00069 -3.13514 3.10103 -0.04335 -0.00045 3.13836 -3.10188 0.04216 0.00071 -3.13843 3.10084 -0.04402 -0.00194 3.13639 0.00100 -3.13913 3.13683 -0.00330 -0.00149 3.13928 -3.14029 0.00049 0.00189 -3.14031 3.14104 -0.00116 0.00052 3.14106 -3.13781 0.00273 -3.14153 -0.00297 -0.00136 3.13721 3.14146 0.00319 0.00070 -3.13757 -3.14101 -0.00338 0.00118 3.13882 3.13983 0.00220 -0.00071 -3.13834 0.00000 0.00001 0.00000 -0.00017 0.00008 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00007 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00011 0.00000 -0.00004 -0.00001 0.00007 -0.00003 0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00007 0.00002 0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00008 0.00004 -0.00002 0.00009 0.00009 0.00007 0.00007 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00016 0.00010 0.00008 -0.00013 -0.00012 0.00001 -0.00021 -0.00009 0.00000 -0.00007 -0.00006 -0.00014 -0.00006 -0.00011 -0.00014 -0.00007 -0.00006 -0.00010 -0.00007 -0.00001 -0.00001 0.00002 -0.00003 -0.00009 0.00000 0.00005 -0.00008 -0.00007 -0.00009 -0.00006 -0.00010 -0.00004 -0.00004 -0.00008 0.00038 0.00008 0.00030 0.00002 -0.00020 -0.00012 -0.00018 0.00030 0.00017 0.00006 -0.00023 0.00006 0.00005 0.00022 0.00024 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0.00026 0.00038 0.00005 -0.00003 -0.00003 -0.00011 -0.00014 0.00008 0.00008 -0.00004 0.00042 0.00004 -0.00002 0.00011 0.00011 0.00016 0.00008 0.00014 0.00023 -0.00001 0.00012 0.00004 0.00013 0.00000 0.00004 -0.00008 0.00010 0.00006 0.00008 0.00010 0.00013 0.00005 0.00012 0.00008 0.00013 0.00015 0.00015 0.00011 -0.00045 0.00005 -0.00038 0.00026 -0.00022 0.00010 0.00059 -0.00040 0.00001 -0.00058 0.00022 -0.00015 0.00007 -0.00022 -0.00042 0.00050 0.00008 -0.00015 0.00006 0.00056 -0.00048 -0.00007 0.00005 0.00002 -0.00007 -0.00012 0.00003 0.00009 -0.00001 0.00021 -0.00020 0.00006 0.00006 -0.00012 -0.00012 0.00003 0.00009 0.00004 0.00004 -0.00007 0.00002 -0.00011 0.00008 -0.00004 -0.00007 0.00010 0.00016 -0.00025 0.00010 0.00001 -0.00004 0.00003 -0.00022 -0.00004 0.00006 0.00010 0.00007 0.00003 -0.00028 -0.00005 -0.00041 -0.00035 -0.00040 -0.00016 -0.00089 0.00019 -0.00054 -0.00022 0.00064 0.00003 0.00089 -0.00112 -0.00088 -0.00148 -0.00124 -0.00163 -0.00139 0.00085 0.00092 0.00036 0.00043 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-0.00020 0.00008 0.00006 -0.00014 0.00007 -0.00003 -0.00004 0.00008 -0.00011 0.00003 -0.00006 0.00002 0.00004 -0.00009 0.00005 0.00004 0.00002 0.00008 -0.00011 -0.00004 -0.00006 0.00010 -0.00006 0.00000 0.00006 -0.00011 0.00006 0.00005 -0.00008 -0.00004 -0.00019 -0.00001 -0.00011 -0.00040 -0.00093 -0.00046 -0.00099 0.00012 0.00039 -0.00012 0.00015 -0.00084 -0.00059 -0.00116 -0.00091 -0.00079 -0.00054 0.00055 0.00062 0.00004 0.00010 0.00167 0.00174 0.00148 0.00154 0.00216 0.00223 0.00029 0.00032 0.00005 0.00009 -0.00024 -0.00033 0.00000 -0.00009 -0.00010 -0.00041 -0.00017 -0.00048 0.00008 -0.00018 0.00013 -0.00012 -0.00003 0.00001 -0.00007 -0.00003 -0.00007 -0.00003 0.00002 0.00006 0.00008 0.00001 0.00039 0.00032 -0.00001 0.00000 0.00025 0.00026 0.00000 -0.00003 -0.00004 -0.00007 0.00005 0.00008 0.00000 0.00004 -0.00003 0.00005 0.00005 0.00012 -0.00001 -0.00008 -0.00002 -0.00009 3.71882 2.65478 2.76681 2.90381 2.90911 2.84516 2.07766 2.91053 2.84410 2.07656 2.06871 2.06850 2.68656 2.67360 2.67987 2.68055 2.65743 2.07263 2.67204 2.07235 2.67098 2.07145 2.67001 2.07143 2.67931 2.06809 2.67752 2.06780 2.66337 2.06704 2.66435 2.06714 2.09331 2.09345 2.07855 2.05017 2.11721 1.99925 2.11775 1.99262 2.00074 2.12406 2.00143 2.11695 1.99615 1.99386 2.05532 2.05636 2.05583 2.05276 2.00732 2.10944 2.11352 2.05951 2.11323 2.10463 2.06466 2.11718 2.08219 2.08380 2.12288 2.07785 2.08246 2.11764 2.08499 2.08055 2.11779 2.08285 2.08254 2.09087 2.12280 2.06951 2.08219 2.08713 2.11386 2.07342 2.10568 2.10408 2.07334 2.10603 2.10382 2.01240 2.17704 2.09373 2.08168 2.08198 2.11952 1.94408 1.94399 1.83516 1.91123 1.91403 1.91396 3.13929 0.00092 1.06918 -1.07020 3.14115 2.42530 -0.09778 -0.09671 -2.61978 -2.47379 0.05493 0.03803 2.56675 -0.98090 2.20220 -2.23344 0.94966 1.54062 -1.55946 0.05996 -2.46365 2.56273 0.03912 -0.88207 2.29948 -2.13619 1.04536 1.64346 -1.45818 -3.10060 0.04679 0.00074 -3.13505 3.10080 -0.04367 -0.00044 3.13827 -3.10198 0.04174 0.00054 -3.13891 3.10092 -0.04419 -0.00181 3.13626 0.00097 -3.13912 3.13676 -0.00333 -0.00156 3.13926 -3.14026 0.00055 0.00197 -3.14030 3.14143 -0.00084 0.00051 3.14106 -3.13756 0.00299 -3.14153 -0.00300 -0.00140 3.13714 3.14150 0.00328 0.00070 -3.13753 -3.14104 -0.00333 0.00123 3.13893 3.13982 0.00212 -0.00073 -3.13843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000030 0.005290 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.626588e-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 R31 R32 R33 R34 R35 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 18 18 18 17 16 18 4 5 6 19 5 7 20 21 22 8 9 10 11 12 23 13 24 14 25 15 26 16 27 16 28 17 29 17 30 31 32 33 1.9679 1.4048 1.4641 1.5367 1.5395 1.5056 1.0995 1.5401 1.5051 1.0989 1.0947 1.0946 1.4217 1.4148 1.4181 1.4184 1.4063 1.0968 1.414 1.0966 1.4134 1.0961 1.4129 1.0961 1.4178 1.0943 1.4168 1.0942 1.4094 1.0938 1.4099 1.0939 1.1077 1.1077 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 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 A53 A54 A55 A56 A57 A58 16 4 4 5 5 6 3 3 5 5 7 3 3 4 4 21 3 3 8 4 4 10 6 6 12 6 6 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 2 2 12 1 1 14 2 2 2 31 31 32 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 6 19 6 19 19 7 20 7 20 20 21 22 21 22 22 8 9 9 10 11 11 12 23 23 13 24 24 14 25 25 15 26 26 16 27 27 16 28 28 17 29 29 17 30 30 12 13 13 14 15 15 31 32 33 32 33 33 117.47 121.2997 114.5525 121.3214 114.1923 114.6347 121.6758 114.6794 121.2819 114.4001 114.2391 117.7667 117.8139 117.7904 117.6249 115.0044 120.8643 121.0944 118.0007 121.0575 120.6038 118.3005 121.305 119.2998 119.3944 121.6346 119.0474 119.3178 121.3293 119.4528 119.2177 121.3359 119.3352 119.3287 119.7944 121.6292 118.5763 119.2966 119.59 121.1134 118.8018 120.6451 120.5531 118.7988 120.664 120.5372 115.3009 124.7305 119.9684 119.2741 119.2921 121.4335 111.3912 111.3825 105.1435 109.5113 109.6626 109.6585 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 18 18 16 16 16 6 6 19 19 6 6 19 19 4 4 5 5 19 19 7 7 20 20 3 3 5 5 20 20 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 23 23 6 6 24 24 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 18 18 18 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 12 13 31 32 33 7 20 7 20 21 22 21 22 8 9 8 9 8 9 21 22 21 22 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 17 29 17 29 17 30 17 30 2 13 2 13 2 12 2 12 1 15 1 15 1 14 1 179.8726 0.0554 61.2704 -61.3176 179.9811 138.9821 -5.5494 -5.5143 -150.0457 -141.7445 3.1251 2.186 147.0556 -56.1533 126.2107 -127.8999 54.4641 88.3162 -89.3198 3.404 -141.1919 146.8317 2.2358 -50.6346 131.6509 -122.4793 59.8063 94.0391 -83.6753 -177.6675 2.6625 0.0398 -179.6302 177.6762 -2.4836 -0.0256 179.8146 -177.7249 2.4154 0.0409 -179.8189 177.6652 -2.522 -0.1111 179.7017 0.0575 -179.8588 179.7272 -0.1891 -0.0854 179.8676 -179.9252 0.0278 0.1082 -179.9264 179.9683 -0.0663 0.0298 179.9694 -179.783 0.1566 -179.9966 -0.17 -0.0777 179.7489 179.9922 0.183 0.04 -179.7693 -179.9668 -0.1937 0.0678 179.8409 179.899 0.1259 -0.0407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 288.0745999999998 AuxInfo=1/0/N:18,10,11,8,9,14,15,12,13,5,7,6,17,16,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:33BrOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s2s12s13;s1s14s15;s2;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.102247 0.000000 7.097978 5.639911 0.000000 6.182763 6.539174 1.530452 0.000000 7.097959 6.582716 1.520324 1.520382 0.000000 8.360851 4.154541 1.486490 2.614444 2.614020 0.000000 4.696165 7.793154 2.618493 1.486895 2.614535 3.870686 0.000000 8.503024 3.605512 2.507435 3.185707 3.724135 1.408614 4.257496 0.000000 9.588639 3.708828 2.502999 3.725049 3.195559 1.399577 5.059168 2.428685 0.000000 4.172553 7.938904 3.184861 2.505763 3.717205 4.259117 1.403721 4.340785 5.566104 0.000000 4.172435 9.026537 3.735820 2.504320 3.201044 5.062347 1.403856 5.566319 6.119003 2.428663 0.000000 9.817602 2.320302 3.785830 4.513582 4.915370 2.429432 5.630239 1.388700 2.808982 5.674982 6.922300 0.000000 10.790878 2.471329 3.793047 4.922941 4.533966 2.433650 6.274633 2.814996 1.399141 6.678119 7.388726 2.455775 0.000000 2.866621 9.266657 4.522928 3.790162 4.914393 5.642508 2.429497 5.684131 6.934039 1.397393 2.805906 6.985207 8.054897 0.000000 2.866648 10.217161 4.927803 3.789095 4.534947 6.273120 2.429502 6.670482 7.386757 2.805940 1.397234 8.035146 8.655228 2.437852 0.000000 10.874562 1.378451 4.268557 5.220457 5.225841 2.782321 6.492296 2.408677 2.403984 6.703202 7.714946 1.411518 1.399166 8.057355 8.919722 0.000000 1.912990 10.306114 5.227705 4.269808 5.226905 6.496777 2.783175 6.701331 7.719675 2.407581 2.407556 8.044221 8.928874 1.396470 1.396619 9.051483 0.000000 13.289691 1.447424 6.539965 7.541240 7.337055 5.077708 8.869503 4.824391 4.270607 9.117994 10.045096 3.662181 2.874233 10.469908 11.289349 2.420612 11.462640 0.000000 6.791899 6.122213 1.101237 2.262133 2.251338 2.156205 2.810671 3.045087 3.041766 3.022506 3.932817 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.0745999999998 AuxInfo=1/0/N:18,10,11,8,9,14,15,12,13,5,7,6,17,16,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:33BrOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s2s12s13;s1s14s15;s2;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.365421 0.000000 7.252959 5.755436 0.000000 6.302204 6.693481 1.536664 0.000000 7.246370 6.724132 1.539462 1.540072 0.000000 8.529148 4.250996 1.505612 2.651815 2.654545 0.000000 4.797826 7.963701 2.656213 1.505060 2.654084 3.930543 0.000000 8.686526 3.685679 2.546389 3.260203 3.795105 1.421653 4.348550 0.000000 9.782222 3.763447 2.543370 3.778900 3.250519 1.414796 5.137632 2.431323 0.000000 4.248736 8.135267 3.230187 2.545280 3.760949 4.337187 1.418111 4.459636 5.657073 0.000000 4.248786 9.210658 3.811646 2.539851 3.281534 5.148020 1.418436 5.667630 6.232099 2.435218 0.000000 10.015912 2.384569 3.843344 4.609784 5.005916 2.465024 5.740771 1.406288 2.816976 5.813475 7.041857 0.000000 10.995673 2.499712 3.849921 5.001437 4.611300 2.469746 6.372636 2.824354 1.414013 6.791416 7.515609 2.454489 0.000000 2.927735 9.473902 4.597071 3.848730 4.985465 5.740536 2.468445 5.812788 7.048654 1.413429 2.825812 7.132049 8.187031 0.000000 2.928400 10.420188 5.026612 3.844735 4.630890 6.380947 2.468384 6.792300 7.522248 2.825873 1.412943 8.173310 8.802545 2.459037 0.000000 11.097697 1.404784 4.354522 5.336935 5.340423 2.849528 6.623045 2.443244 2.442823 6.853730 7.864017 1.417849 1.416802 8.219624 9.086731 0.000000 1.967918 10.518077 5.325061 4.334365 5.319325 6.608908 2.829909 6.833172 7.855144 2.429755 2.429730 8.192526 9.077682 1.409405 1.409905 9.223103 0.000000 13.540461 1.464145 6.631943 7.670167 7.445578 5.154470 9.017627 4.894321 4.303394 9.293541 10.209995 3.725094 2.890486 10.660231 11.475166 2.452485 11.658791 0.000000 6.916293 6.269392 1.099469 2.230301 2.228458 2.203571 2.800090 3.109625 3.114251 3.017692 3.967429 4.375701 4.387376 4.260985 4.985674 4.894834 5.085974 7.130975 0.000000 6.802787 6.365629 2.231368 1.098881 2.231054 2.794723 2.197892 3.078513 3.908618 3.142541 3.065681 4.295456 4.937115 4.403362 4.347587 5.093020 4.868806 7.397839 3.121139 0.000000 6.961802 7.650934 2.266825 2.267649 1.094690 3.545434 2.850509 4.740908 4.023318 3.938407 3.163629 5.973483 5.424572 4.972038 4.378064 6.260494 5.133845 8.302299 2.500528 3.135899 0.000000 8.161917 6.473278 2.267275 2.265654 1.094575 2.851317 3.541594 3.996852 3.100391 4.719507 4.030769 5.014386 4.334833 5.960942 5.426325 5.155165 6.234602 7.071438 3.134718 2.502045 1.846452 0.000000 7.884722 4.550661 2.751843 3.059413 4.007932 2.179462 3.848579 1.096755 3.426779 3.746564 5.195455 2.166690 3.921089 5.022647 6.188912 3.434575 6.096940 5.855510 3.208099 2.827082 4.910910 4.381187 0.000000 9.910313 4.663502 2.745218 3.982937 3.036229 2.170440 5.305147 3.426073 1.096615 5.967808 6.241568 3.913588 2.172680 7.317086 7.544168 3.434510 7.994430 4.960578 3.213536 4.281760 3.591131 2.802574 4.334133 0.000000 5.098283 7.355397 3.001526 2.754379 3.955987 3.827914 2.177444 3.747569 5.178516 1.096149 3.430671 5.033820 6.190085 2.170685 3.922009 6.125628 3.421631 8.554017 2.704319 3.273002 4.292222 4.882880 2.992109 5.630618 0.000000 5.099706 9.343593 4.035394 2.743242 3.100827 5.322784 2.176433 5.985059 6.242310 3.429793 1.096118 7.311015 7.532753 3.921919 2.171428 7.999028 3.422423 10.245748 4.371741 3.138894 2.932475 3.617126 5.658816 6.133904 4.338415 0.000000 10.338241 2.560385 4.732994 5.330228 5.924911 3.464038 6.327141 2.188461 3.911118 6.248874 7.637715 1.094345 3.436055 7.479971 8.684103 2.166161 8.595776 4.021311 5.219704 4.911148 6.906425 5.962625 2.518605 5.007704 5.411766 7.976760 0.000000 11.940914 2.791046 4.716097 5.895622 5.297550 3.452406 7.291396 3.918435 2.173641 7.775504 8.367952 3.453425 1.094204 9.168131 9.680282 2.192432 10.017134 2.587953 5.209672 5.860156 6.018497 4.901791 5.015174 2.491286 7.206135 8.302287 4.346884 0.000000 3.028468 9.798169 5.291152 4.727815 5.882950 6.306184 3.459449 6.225449 7.629032 2.184098 3.919620 7.462775 8.685555 1.093811 3.448852 8.608835 2.179489 11.028486 4.836726 5.250223 5.891606 6.877763 5.372447 7.968749 2.506078 5.015722 7.704766 9.686040 0.000000 3.029119 11.371796 5.942431 4.722393 5.346011 7.314768 3.459610 7.784909 8.391399 3.919736 2.183906 9.159381 9.692568 3.448718 1.093867 10.033340 2.179818 12.391539 5.937217 5.167763 4.988738 6.044634 7.211150 8.335220 5.015866 2.507761 9.685283 10.531112 4.350334 0.000000 13.603295 2.133944 6.619795 7.819253 7.472363 5.206798 9.132142 5.125866 4.229195 9.366058 10.340794 4.096008 2.877181 10.718046 11.587346 2.777131 11.738366 1.107676 6.978180 7.700175 8.228133 7.172270 6.128080 4.754272 8.604601 10.402761 4.521383 2.382923 11.058875 12.514425 0.000000 13.667976 2.133892 6.633974 7.585388 7.233009 5.206542 9.009910 5.124972 4.229243 9.449994 10.105781 4.094855 2.877028 10.847144 11.428024 2.777367 11.743768 1.107748 7.249484 7.260885 8.091997 6.709494 6.125307 4.753661 8.813074 10.023831 4.518867 2.381587 11.314690 12.285088 1.809334 0.000000 14.397867 2.048152 7.629176 8.620773 8.481123 6.134243 9.942881 5.717176 5.369663 10.158889 11.155402 4.432474 3.963163 11.504195 12.400886 3.329401 12.539968 1.099908 8.121260 8.288709 9.361991 8.106674 6.598787 6.057057 9.378985 11.214511 4.487745 3.681821 11.822131 13.330251 1.804616 1.804630 0.000000 1.3658873 0.0817650 0.0784419 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9453 NPrTT= 47686 LenC2= 8159 LenP2D= 26492. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 6.32D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -706.045668028987 -706.137182789851 -0.091514760865 -706.294870644560 -0.157687854708 -706.294935747284 -0.000065102724 -706.312522012858 -0.017586265574 -706.313045191299 -0.000523178441 -706.313060076604 -0.000014885305 -706.313070221030 -0.000010144426 -706.313070569631 -0.000000348601 -706.313070617968 -0.000000048337 -706.313070624913 -0.000000006945 -706.313070625283 -0.000000000370 -706.313070625308 -0.000000000025 -706.313070625294 0.000000000014 -706.313070625 14 6.946213386513e+02 -3.890664316740e+03 1.362899493990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048830. IVT= 154711 IEndB= 154711 NGot= 939524096 MDV= 689239225 LenX= 689239225 LenY= 689194263 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.32991302e+00 7.68423047e-01 -7.31018080e-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 30 31 32 33 35 8 6 6 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 1 1 0.018742230 -0.006359871 -0.002992089 -0.007933847 -0.007738223 0.003607911 -0.000838721 -0.004867589 -0.003400230 0.000753883 -0.004892732 0.003791813 0.000363006 0.014254993 0.000215861 0.005976909 0.003956373 0.000682055 -0.006710817 0.004199995 -0.000432541 0.004704371 -0.003162166 0.000593680 0.000492262 0.004025004 -0.002201582 -0.002383799 -0.001889838 -0.000295816 -0.000558854 0.002576179 0.001624275 0.000627927 0.000514150 -0.000504390 -0.004304821 0.003054599 -0.001468937 0.000271936 -0.010641130 -0.004614660 0.007825507 0.007661996 0.003695678 0.002647479 -0.011927051 0.004929943 -0.001310665 0.000371251 0.000442993 -0.003115538 -0.012281129 0.005402272 0.005938471 0.002655395 0.002460162 -0.005239180 0.002724634 -0.003081874 0.006471500 -0.001135004 -0.004235926 -0.006433663 -0.001167540 0.003876541 0.003655375 -0.001838311 0.001162424 0.001864043 0.003480731 -0.001181394 -0.003260233 -0.001897004 -0.001313044 -0.001055714 0.003547117 0.001230295 -0.002670704 -0.003175512 0.001496696 -0.005711480 0.003615526 -0.001372802 0.001639033 -0.001947960 -0.000929126 0.002720826 0.000551238 0.000212940 -0.003358752 0.004398090 -0.007664579 -0.003165594 0.008689032 0.002145494 -0.006642377 0.004644756 -0.001882040 0.018742230 0.004794101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.313284937573 -706.321655675237 -0.008370737664 -706.321661190326 -0.000005515090 -706.321674575452 -0.000013385125 -706.321693359902 -0.000018784451 -706.321693942071 -0.000000582168 -706.321693946002 -0.000000003932 -706.321693949058 -0.000000003055 -706.321693949287 -0.000000000229 -706.321693949346 -0.000000000059 -706.321693949341 0.000000000005 -706.321693949 11 6.938276780671e+02 -3.858793974318e+03 1.347394555045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048830. IVT= 154711 IEndB= 154711 NGot= 939524096 MDV= 689239225 LenX= 689239225 LenY= 689194263 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= 22366 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.79160 0.03677 0.22285 0.24040 1.17434 0.81410 0.74880 0.54777 0.90878 0.91108 0.80750 0.02718 0.17879 0.23795 1.17431 0.81412 0.74548 0.52818 0.93276 0.88744 0.81719 0.10137 0.09438 0.25544 1.17439 0.81407 0.75500 0.52229 0.90274 0.91060 0.80130 -0.08462 0.17440 0.21461 1.17439 0.81408 0.75524 0.52156 0.93884 0.88084 0.79483 0.07863 0.03546 0.18825 1.17448 0.81404 0.77634 0.32276 0.78678 0.91265 0.82623 -0.07274 -0.02041 0.16155 1.17454 0.81401 0.74938 0.66391 0.77308 0.90362 0.84262 -0.00870 0.07799 0.22588 1.17435 0.81432 0.74820 0.68635 0.78927 0.89313 0.95263 0.12581 0.16843 0.18567 0.51317 0.23126 0.51215 0.22725 0.51223 0.25177 0.51230 0.25026 0.51605 0.24711 0.51558 0.24560 0.51479 0.23805 0.51428 0.23763 0.51173 0.23892 0.51583 0.24531 0.51258 0.23781 0.51260 0.23809 0.51174 0.26774 0.51174 0.26816 0.51306 0.24177 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 30 31 32 33 Br O C C 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 H H 0.001013 -0.266149 -0.283288 -0.282873 -0.559440 0.469296 0.472358 -0.401426 -0.440461 -0.417261 -0.415175 -0.356300 -0.350679 -0.184774 -0.182127 0.318329 -0.216335 -0.538147 0.255570 0.260604 0.236006 0.237443 0.236843 0.238818 0.247160 0.248087 0.249347 0.238857 0.249606 0.249307 0.220521 0.220099 0.245168 0.00000 -1.34654865e+00 8.24583338e-01 -9.43940780e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4226 2.0959 -0.2399 4.0205 -113.5145 -109.6875 -117.8329 -2.5003 4.1882 1.5522 0.1638 3.9908 -4.1546 -2.5003 4.1882 1.5522 -447.4041 28.0086 3.0395 -47.2143 80.0142 -4.9437 -59.3340 10.9248 0.2709 15.3056 -11499.5759 -929.3281 -298.2404 221.0257 205.3127 245.2250 -8.9701 57.2425 -9.5282 -2205.0361 -2169.3608 -204.2127 51.2194 11.8304 87.6213 0 -706.3216939 5.008E-9 3.07E-5 0.1217984,2.967071,-3.0888694,-1.8588991,3.1138517,1.1539937 C01 [X(C16H15Br1O1)] -1.3465486 0.8245833 -0.0943941 @ -0.000003824 0.000002630 0.000003517 -0.000004484 -0.000003610 0.000005125 0.000084659 -0.000060759 0.000069298 -0.000067186 0.000062431 0.000042174 0.000025293 0.000016157 0.000043388 -0.000017403 0.000011836 0.000000114 0.000042932 -0.000067144 -0.000128156 -0.000013384 -0.000007147 -0.000013413 0.000005290 0.000008801 0.000002836 -0.000037235 0.000036781 0.000055685 0.000019288 0.000000781 0.000045008 0.000007662 -0.000000727 -0.000003070 0.000009811 0.000006809 -0.000003177 0.000045562 0.000003650 0.000010118 -0.000026027 0.000013246 0.000026240 -0.000007279 -0.000005796 0.000002202 0.000014169 -0.000030429 -0.000002162 0.000003045 -0.000005940 -0.000005371 0.000051776 -0.000064232 -0.000015592 -0.000024860 0.000025827 0.000013508 0.000010510 0.000004549 -0.000028950 -0.000033481 0.000019099 -0.000011974 0.000007191 -0.000009229 0.000009713 0.000007525 0.000004625 -0.000003203 -0.000075204 0.000032525 -0.000091603 -0.000016201 -0.000000541 -0.000009613 -0.000003485 -0.000004074 0.000003931 -0.000000882 0.000000990 -0.000003597 -0.000002937 -0.000007265 -0.000005720 0.000003164 0.000007158 0.000002166 -0.000002539 0.000000634 -0.000011592 -0.000000763 0.000009203 0.000004106 -0.000000705 -0.000000840 -0.000001937 288.0745999999998 AuxInfo=1/0/N:18,10,11,8,9,14,15,12,13,5,7,6,17,16,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:33BrOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s2s12s13;s1s14s15;s2;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000257888 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.0745999999998 0 1 AuxInfo=1/0/N:18,10,11,8,9,14,15,12,13,5,7,6,17,16,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:33BrOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s2s12s13;s1s14s15;s2;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20126.inp" -scrdir="/scratch/" chk=000257888-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 000257888 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 79 16 12 12 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 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 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 1.0078250 1.0078250 3 0 0 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 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 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| 0.000144 0.000036 0.096040 0.030121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.457830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.2500475482 211 487 211 63 63 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 33 33 33 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 0 0 0 0 288.0745999999998 AuxInfo=1/0/N:18,10,11,8,9,14,15,12,13,5,7,6,17,16,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:33BrOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s2s12s13;s1s14s15;s2;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.365421 0.000000 7.252959 5.755435 0.000000 6.302204 6.693481 1.536664 0.000000 7.246371 6.724131 1.539462 1.540072 0.000000 8.529148 4.250996 1.505611 2.651815 2.654543 0.000000 4.797827 7.963700 2.656213 1.505060 2.654084 3.930543 0.000000 8.686527 3.685678 2.546390 3.260203 3.795105 1.421654 4.348550 0.000000 9.782223 3.763447 2.543369 3.778900 3.250519 1.414796 5.137632 2.431323 0.000000 4.248736 8.135266 3.230187 2.545281 3.760949 4.337186 1.418112 4.459637 5.657073 0.000000 4.248786 9.210658 3.811647 2.539852 3.281534 5.148020 1.418436 5.667631 6.232099 2.435219 0.000000 10.015912 2.384569 3.843344 4.609783 5.005915 2.465024 5.740771 1.406287 2.816977 5.813474 7.041857 0.000000 10.995674 2.499712 3.849921 5.001437 4.611300 2.469747 6.372636 2.824354 1.414013 6.791416 7.515609 2.454489 0.000000 2.927735 9.473902 4.597072 3.848730 4.985466 5.740536 2.468446 5.812789 7.048655 1.413429 2.825813 7.132048 8.187031 0.000000 2.928400 10.420187 5.026612 3.844735 4.630890 6.380946 2.468384 6.792300 7.522248 2.825873 1.412943 8.173309 8.802545 2.459037 0.000000 11.097697 1.404784 4.354521 5.336934 5.340422 2.849528 6.623045 2.443244 2.442823 6.853729 7.864017 1.417849 1.416802 8.219623 9.086731 0.000000 1.967919 10.518076 5.325061 4.334365 5.319325 6.608908 2.829909 6.833172 7.855143 2.429755 2.429730 8.192526 9.077682 1.409405 1.409905 9.223102 0.000000 13.540461 1.464145 6.631942 7.670166 7.445577 5.154470 9.017627 4.894321 4.303395 9.293540 10.209994 3.725094 2.890486 10.660231 11.475166 2.452485 11.658790 0.000000 6.916294 6.269392 1.099468 2.230301 2.228457 2.203570 2.800090 3.109625 3.114251 3.017692 3.967430 4.375701 4.387375 4.260985 4.985674 4.894833 5.085974 7.130974 0.000000 6.802788 6.365629 2.231369 1.098881 2.231054 2.794723 2.197892 3.078513 3.908618 3.142542 3.065681 4.295456 4.937115 4.403363 4.347586 5.093020 4.868806 7.397839 3.121139 0.000000 6.961803 7.650934 2.266825 2.267649 1.094691 3.545433 2.850509 4.740908 4.023317 3.938407 3.163629 5.973483 5.424571 4.972038 4.378064 6.260493 5.133845 8.302299 2.500528 3.135899 0.000000 8.161917 6.473278 2.267275 2.265654 1.094575 2.851317 3.541594 3.996852 3.100390 4.719508 4.030769 5.014385 4.334833 5.960942 5.426325 5.155165 6.234602 7.071438 3.134718 2.502045 1.846452 0.000000 7.884723 4.550660 2.751842 3.059413 4.007931 2.179462 3.848579 1.096754 3.426778 3.746564 5.195455 2.166689 3.921089 5.022648 6.188912 3.434574 6.096941 5.855509 3.208099 2.827082 4.910909 4.381186 0.000000 9.910314 4.663502 2.745218 3.982937 3.036229 2.170441 5.305147 3.426074 1.096616 5.967808 6.241568 3.913589 2.172680 7.317086 7.544168 3.434511 7.994430 4.960578 3.213536 4.281760 3.591131 2.802574 4.334133 0.000000 5.098283 7.355396 3.001526 2.754380 3.955987 3.827914 2.177444 3.747569 5.178516 1.096149 3.430671 5.033820 6.190086 2.170685 3.922009 6.125627 3.421630 8.554016 2.704320 3.273003 4.292223 4.882881 2.992110 5.630619 0.000000 5.099706 9.343593 4.035394 2.743243 3.100828 5.322783 2.176433 5.985060 6.242310 3.429794 1.096118 7.311015 7.532753 3.921919 2.171428 7.999028 3.422422 10.245748 4.371741 3.138894 2.932475 3.617127 5.658816 6.133905 4.338415 0.000000 10.338241 2.560385 4.732994 5.330228 5.924910 3.464038 6.327141 2.188461 3.911118 6.248874 7.637715 1.094344 3.436055 7.479971 8.684103 2.166161 8.595776 4.021310 5.219704 4.911147 6.906424 5.962624 2.518605 5.007704 5.411766 7.976760 0.000000 11.940915 2.791045 4.716097 5.895623 5.297550 3.452406 7.291397 3.918435 2.173642 7.775504 8.367953 3.453425 1.094204 9.168132 9.680283 2.192432 10.017134 2.587952 5.209672 5.860156 6.018497 4.901791 5.015174 2.491287 7.206136 8.302287 4.346884 0.000000 3.028468 9.798169 5.291152 4.727816 5.882950 6.306184 3.459450 6.225450 7.629032 2.184098 3.919621 7.462774 8.685555 1.093811 3.448853 8.608835 2.179490 11.028486 4.836726 5.250223 5.891607 6.877763 5.372448 7.968749 2.506078 5.015722 7.704766 9.686041 0.000000 3.029119 11.371795 5.942432 4.722394 5.346012 7.314768 3.459610 7.784909 8.391399 3.919736 2.183906 9.159381 9.692568 3.448718 1.093868 10.033340 2.179818 12.391539 5.937217 5.167763 4.988739 6.044634 7.211150 8.335221 5.015866 2.507761 9.685282 10.531112 4.350335 0.000000 13.603296 2.133944 6.619795 7.819253 7.472363 5.206798 9.132142 5.125866 4.229196 9.366058 10.340795 4.096008 2.877181 10.718047 11.587346 2.777132 11.738366 1.107677 6.978180 7.700176 8.228133 7.172270 6.128080 4.754272 8.604601 10.402762 4.521383 2.382923 11.058875 12.514426 0.000000 13.667976 2.133892 6.633973 7.585387 7.233008 5.206542 9.009909 5.124972 4.229243 9.449993 10.105781 4.094855 2.877027 10.847144 11.428023 2.777368 11.743768 1.107749 7.249484 7.260885 8.091996 6.709493 6.125306 4.753661 8.813074 10.023831 4.518867 2.381586 11.314690 12.285088 1.809334 0.000000 14.397867 2.048152 7.629176 8.620773 8.481122 6.134243 9.942881 5.717176 5.369663 10.158889 11.155402 4.432474 3.963163 11.504195 12.400885 3.329402 12.539967 1.099908 8.121260 8.288709 9.361991 8.106674 6.598786 6.057057 9.378985 11.214511 4.487745 3.681820 11.822131 13.330251 1.804616 1.804630 0.000000 C16H15BrO 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 0 0 0 0 288.0745999999998 AuxInfo=1/0/N:18,10,11,8,9,14,15,12,13,5,7,6,17,16,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:33BrOCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s2s12s13;s1s14s15;s2;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3658872 0.0817650 0.0784419 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= 9453 NPrTT= 47686 LenC2= 8159 LenP2D= 26492. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 6.32D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 203 203 203 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -706.075792635174 -706.158033291898 -0.082240656724 -706.304023657330 -0.145990365432 -706.304177381370 -0.000153724040 -706.321027477190 -0.016850095820 -706.321667601945 -0.000640124755 -706.321682255075 -0.000014653130 -706.321693440101 -0.000011185026 -706.321693903333 -0.000000463232 -706.321693952911 -0.000000049578 -706.321693965247 -0.000000012336 -706.321693965927 -0.000000000680 -706.321693965984 -0.000000000056 -706.321693965972 0.000000000012 -706.321693966 14 6.938276465319e+02 -3.858793874476e+03 1.347394486430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049178. IVT= 155059 IEndB= 155059 NGot= 939524096 MDV= 689238877 LenX= 689238877 LenY= 689193915 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523551 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254904099. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 9.32D-15 1.00D-09 XBig12= 5.01D+02 1.05D+01. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.32D-15 1.00D-09 XBig12= 1.11D+02 1.73D+00. 99 vectors produced by pass 2 Test12= 9.32D-15 1.00D-09 XBig12= 5.70D-01 1.36D-01. 99 vectors produced by pass 3 Test12= 9.32D-15 1.00D-09 XBig12= 4.57D-04 2.08D-03. 72 vectors produced by pass 4 Test12= 9.32D-15 1.00D-09 XBig12= 5.27D-08 2.47D-05. 9 vectors produced by pass 5 Test12= 9.32D-15 1.00D-09 XBig12= 5.39D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 9.32D-15 1.00D-09 XBig12= 1.65D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 481 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.905 -3.259 164.085 -1.257 0.552 102.327 480.120 -5.321 336.391 -4.153 -2.280 180.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2188.900S 2018-02-22T16:37:57.000+01:00 -18.79288 -9.96456 -9.96316 -9.95238 -9.92466 -9.92178 -9.92176 -9.91701 -9.91680 -9.91636 -9.91530 -9.91053 -9.90787 -9.90691 -9.90606 -9.90496 -9.90325 -0.96817 -0.80818 -0.79303 -0.77072 -0.74516 -0.69100 -0.68925 -0.67873 -0.67192 -0.63555 -0.56930 -0.56715 -0.55669 -0.54795 -0.52068 -0.51141 -0.48122 -0.47078 -0.44697 -0.42767 -0.42172 -0.41899 -0.41366 -0.40609 -0.40151 -0.38765 -0.38141 -0.37342 -0.36957 -0.34796 -0.34428 -0.33702 -0.32165 -0.31938 -0.31440 -0.30885 -0.28683 -0.28035 -0.27759 -0.25646 -0.25564 -0.25232 -0.23904 -0.22832 -0.21399 -0.19003 -0.05113 -0.04934 -0.04565 -0.03984 -0.02775 0.04251 0.04487 0.05203 0.05886 0.07906 0.07922 0.08583 0.08765 0.09158 0.09197 0.09759 0.10469 0.12290 0.12849 0.13674 0.14639 0.15601 0.16325 0.16528 0.16650 0.17425 0.18263 0.18578 0.19446 0.19492 0.20483 0.21183 0.21898 0.21986 0.22967 0.23889 0.26186 0.27229 0.28060 0.28365 0.28432 0.29328 0.29544 0.29892 0.30012 0.31109 0.32402 0.33121 0.33217 0.34147 0.34500 0.34850 0.35253 0.35651 0.36657 0.36832 0.37529 0.38012 0.38664 0.38979 0.40294 0.40427 0.41001 0.41441 0.41797 0.42076 0.42392 0.42861 0.43287 0.43909 0.44033 0.44622 0.44739 0.45790 0.46484 0.47807 0.49575 0.50406 0.51716 0.52799 0.53786 0.55650 0.58796 0.60455 0.60975 0.62231 0.62667 0.65187 0.65690 0.67965 0.71885 0.72624 0.74449 0.75930 0.76878 0.78603 0.78918 0.83231 0.83499 0.86352 0.90171 0.91698 0.92019 0.94988 0.95727 0.96744 0.97501 0.98934 1.00378 1.02415 1.03079 1.04261 1.04881 1.05300 1.06793 1.09180 1.12970 1.15323 1.17376 1.19103 1.20717 1.22156 1.28024 1.33647 1.34152 1.36144 1.44325 1.46175 1.47461 1.78316 7.43287 22.27322 22.33691 22.50620 22.51041 22.54360 22.55956 22.56145 22.57798 22.61654 22.62258 22.65981 22.69153 22.70246 22.72074 22.76827 22.78558 41.55746 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 30 31 32 33 Br O C C 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 H H 0.001017 -0.266167 -0.283355 -0.283016 -0.559421 0.469411 0.472368 -0.401449 -0.440502 -0.417257 -0.415155 -0.356300 -0.350723 -0.184784 -0.182160 0.318372 -0.216310 -0.538102 0.255643 0.260638 0.236004 0.237452 0.236840 0.238797 0.247178 0.248085 0.249329 0.238870 0.249608 0.249319 0.220507 0.220096 0.245166 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 18 Br O C C C C C C C C C C C C C C C C 0.001017 -0.266167 -0.027712 -0.022378 -0.085965 0.469411 0.472368 -0.164609 -0.201704 -0.170079 -0.167070 -0.106972 -0.111853 0.064825 0.067159 0.318372 -0.216310 0.147667 0.00000 -1.39760080e+00 7.26389523e-01 -1.48096845e-01 3.13904884e+02 -3.25932375e+00 1.64084585e+02 -1.25677328e+00 5.51725461e-01 1.02326665e+02 -14.5548 -4.1911 -1.3231 -0.0004 -0.0003 0.0005 9.5053 13.6957 29.5562 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0559 13.1677 29.5431 58.7131 67.3586 99.0119 124.3655 154.1430 199.7477 211.4837 237.4327 258.3241 273.7982 325.0701 376.0839 380.3399 406.8674 413.9692 424.6673 474.7064 504.9017 510.5282 547.3486 605.7208 623.3772 631.8014 682.7935 714.3238 735.6202 753.7936 788.7838 816.7717 831.5049 834.4922 835.9942 899.3688 917.1064 928.5248 943.7085 958.0508 965.5797 973.7507 988.2669 993.2213 999.7285 1013.7261 1059.3050 1073.1206 1079.9560 1106.0052 1109.1948 1111.9956 1120.2742 1155.5317 1158.2919 1176.1567 1184.2098 1222.3889 1231.6978 1242.1271 1288.5710 1294.5858 1303.1431 1355.3768 1361.8403 1385.4683 1399.8028 1414.5081 1436.4821 1461.4270 1466.3253 1472.2176 1478.0054 1506.9419 1573.7892 1577.9854 1597.7181 1624.2136 2957.2892 3044.1363 3074.5522 3084.6063 3096.4184 3123.9917 3126.6127 3129.1847 3133.0914 3135.3912 3160.7152 3165.8750 3166.0633 3169.1759 3199.5027 3.5568 4.1455 6.7521 3.7188 5.4227 4.6308 4.7191 6.1796 2.7383 2.6195 1.8993 4.2707 3.8299 5.5898 4.3925 4.5941 2.8868 2.9876 3.9426 3.2817 3.0693 3.2766 2.9531 3.5959 6.7993 6.5797 3.1809 3.8201 3.4050 3.0684 4.0623 1.3287 1.4182 1.3078 1.5040 2.0573 5.2092 2.3125 1.4263 1.3538 1.3767 1.3793 6.6347 3.7090 3.1556 1.8501 2.3933 1.2537 1.0985 1.3768 1.3382 1.2609 1.4473 1.3919 2.6708 1.2414 1.1224 2.1274 1.9559 1.5320 1.3812 1.3361 1.5848 6.1241 5.7491 3.3222 2.0842 3.6631 1.1717 1.3199 1.0502 1.0936 2.5128 2.8040 7.6988 7.3665 6.2571 6.4706 1.0331 1.1039 1.0862 1.0853 1.0590 1.0987 1.0893 1.0890 1.0894 1.0893 1.0942 1.0953 1.0955 1.0963 1.1164 0.0001 0.0004 0.0035 0.0076 0.0145 0.0267 0.0430 0.0865 0.0644 0.0690 0.0631 0.1679 0.1692 0.3480 0.3660 0.3916 0.2816 0.3017 0.4189 0.4357 0.4610 0.5032 0.5213 0.7773 1.5568 1.5474 0.8737 1.1484 1.0856 1.0272 1.4892 0.5222 0.5777 0.5366 0.6193 0.9804 2.5814 1.1747 0.7484 0.7321 0.7563 0.7706 3.8179 2.1557 1.8582 1.1202 1.5823 0.8506 0.7548 0.9923 0.9701 0.9186 1.0702 1.0950 2.1112 1.0118 0.9274 1.8729 1.7482 1.3926 1.3512 1.3194 1.5856 6.6285 6.2820 3.7573 2.4061 4.3182 1.4245 1.6610 1.3304 1.3966 3.2341 3.7517 11.2349 10.8074 9.4107 10.0573 5.3233 6.0269 6.0497 6.0842 5.9821 6.3173 6.2739 6.2824 6.3007 6.3093 6.4405 6.4678 6.4699 6.4876 6.7333 0.6313 0.0454 0.0182 0.3535 1.0680 3.2526 2.1337 0.7452 0.6818 1.0003 0.0824 1.1590 3.8754 4.3614 1.5099 1.8708 0.0110 0.2154 2.2171 1.0478 15.4335 20.5947 25.2038 17.0220 0.0039 2.3903 11.5308 6.5400 5.7060 13.8012 4.1650 13.4821 17.4670 7.8044 77.9443 7.2039 9.6442 0.5517 0.0442 0.3218 0.4931 0.1038 28.7517 61.3582 36.2668 3.8544 23.5017 20.6350 6.4966 1.1551 13.7430 0.2241 5.9315 0.1681 7.4283 61.4323 0.5433 170.3039 14.4677 18.1277 6.2529 5.6329 8.5169 2.0011 14.1884 7.1015 2.7536 4.4206 9.9549 18.7596 13.1724 87.4773 99.8415 119.5918 0.1326 6.9481 2.0419 36.4722 73.8767 50.4670 8.7151 15.3603 10.3869 32.6829 15.2130 13.2908 8.8120 10.2342 18.0345 10.6554 4.8367 0.2625 20.7330 35 8 6 6 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 1 1 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 0.02 0.04 0.00 -0.01 0.04 0.00 0.01 0.06 0.00 0.01 0.03 0.00 0.00 0.03 -0.01 0.09 0.20 0.01 -0.07 -0.14 0.00 0.04 -0.07 0.01 -0.05 0.11 -0.01 0.09 0.19 0.01 -0.07 -0.15 0.00 0.04 -0.09 0.00 -0.05 0.09 0.00 0.01 0.02 0.00 0.00 -0.01 0.01 -0.07 -0.15 0.00 0.04 0.03 0.01 -0.02 0.04 0.00 0.02 0.07 0.01 0.00 0.08 -0.01 0.16 0.33 0.01 -0.13 -0.26 -0.01 0.07 -0.14 0.01 -0.08 0.19 -0.01 0.15 0.32 0.01 -0.13 -0.28 -0.01 0.07 -0.17 0.01 -0.08 0.16 0.07 -0.22 -0.18 -0.05 0.01 -0.30 0.00 -0.04 -0.11 0.00 0.00 -0.05 -0.01 -0.01 -0.08 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0.22 0.00 0.00 0.27 -0.03 -0.13 0.32 0.03 0.02 0.01 0.06 0.02 0.01 0.07 -0.03 0.10 -0.04 -0.02 -0.12 -0.03 -0.04 0.01 0.25 -0.02 0.04 -0.08 -0.01 -0.06 -0.09 0.01 0.06 -0.04 -0.04 0.00 -0.12 0.02 -0.06 -0.09 -0.04 -0.03 -0.11 0.02 0.04 -0.01 -0.03 -0.02 -0.08 0.03 -0.03 -0.07 -0.03 0.00 -0.09 0.00 0.01 -0.01 0.01 -0.01 -0.05 -0.01 0.01 0.15 -0.06 0.31 -0.12 -0.01 -0.34 -0.08 -0.06 0.16 0.36 -0.04 -0.12 0.38 0.03 0.09 -0.03 -0.07 -0.01 -0.15 0.04 -0.07 -0.09 -0.06 -0.03 -0.12 0.05 0.06 0.04 -0.05 -0.05 -0.10 0.06 -0.03 -0.05 -0.04 0.02 -0.08 -0.10 -0.03 0.15 0.06 0.03 0.12 0.01 0.03 0.25 0.06 -0.02 0.07 -0.08 -0.01 -0.03 -0.06 -0.02 0.05 0.04 -0.02 -0.04 -0.02 -0.02 0.02 -0.06 0.01 0.13 0.03 0.00 -0.13 -0.08 0.00 0.09 -0.05 0.06 0.19 0.05 0.02 -0.15 0.03 0.02 -0.15 -0.08 0.00 0.06 -0.06 0.06 0.16 0.06 0.03 -0.13 0.03 0.03 -0.13 -0.08 0.02 0.07 0.05 0.02 -0.10 -0.07 -0.08 -0.23 -0.14 -0.02 0.01 0.12 -0.02 -0.01 -0.07 -0.02 -0.04 0.03 -0.02 0.08 -0.08 -0.04 0.06 -0.04 0.08 0.24 0.06 0.01 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