Gaussian 09 GINC-KIMIK2077 CBGUSER 000291574 EM64L-G09RevD.01 11-Apr-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 232.00979999999987 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,5,4,1,2,3/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24BrOOCC3CCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s1s4;s5;s5;s9;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10828.inp" -scrdir="/scratch/" chk=000291574.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 8 4 6 4 7 5 8 9 10 7 14 15 16 17 18 19 11 20 12 21 13 22 13 23 24 1.9498 1.4499 1.4481 1.4408 1.4482 1.5115 1.5266 1.4006 1.4007 1.535 1.1023 1.102 1.1021 1.1024 1.1071 1.1056 1.3974 1.091 1.3977 1.0925 1.3992 1.0882 1.3988 1.0884 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 2 3 3 5 4 4 9 2 2 2 7 7 14 3 3 3 6 6 16 1 1 1 4 4 18 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 7 3 5 8 5 8 8 9 10 10 7 14 15 14 15 15 6 16 17 16 17 17 4 18 19 18 19 19 11 20 20 12 21 21 13 22 22 13 23 23 12 24 24 109.4417 109.2863 105.4055 110.5796 105.5113 111.4599 107.9255 115.3346 119.8347 119.8197 120.3408 105.3453 106.7985 104.8899 113.7895 114.43 110.7274 105.2155 104.5157 107.262 114.6421 113.6675 110.6774 111.3128 107.766 108.2871 110.3037 110.7342 108.3278 119.7379 119.6602 120.5999 119.6966 119.5666 120.7369 120.0343 119.9234 120.0423 120.0679 119.8715 120.0603 120.1214 119.9313 119.9473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 4 4 4 2 2 3 3 8 8 2 2 2 3 3 3 5 5 5 4 4 10 10 4 4 9 9 2 2 2 14 14 14 15 15 15 5 5 20 20 5 5 21 21 9 9 22 22 10 10 23 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 6 6 6 4 4 4 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 5 8 7 14 15 2 5 8 6 16 17 9 10 9 10 9 10 1 18 19 1 18 19 1 18 19 11 20 11 20 12 21 12 21 3 16 17 3 16 17 3 16 17 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24 -21.4168 99.1679 -135.4831 11.2237 -110.0938 132.3373 23.578 -96.4277 135.954 -16.5964 -137.7117 104.7458 32.1643 -148.6291 149.0678 -31.7255 -87.4274 91.7793 -179.0719 61.3522 -58.5528 68.6232 -50.9527 -170.8576 -56.7275 -176.3033 63.7917 178.9107 -1.6058 -0.2918 179.1917 -178.8536 1.195 0.349 -179.6023 3.174 117.4128 -113.8891 119.821 -125.9402 2.7579 -111.4916 2.7473 131.4454 0.002 -179.9007 -179.4766 0.6208 -0.1165 179.6888 179.8343 -0.3604 0.2294 -179.7436 -179.868 0.159 -0.1719 179.8011 -179.9768 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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 24 24 24 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= 4950 NPrTT= 24822 LenC2= 4767 LenP2D= 16743. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 9.58D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00383 0.00504 0.00926 0.01608 0.02019 0.02076 0.02098 0.02108 0.02110 0.02114 0.02135 0.02178 0.03903 0.04413 0.05055 0.05278 0.05360 0.05485 0.06029 0.08220 0.09777 0.10531 0.11112 0.11461 0.11994 0.13768 0.15092 0.15936 0.15969 0.15999 0.16000 0.16001 0.16027 0.16656 0.20275 0.21907 0.21991 0.22076 0.23059 0.23687 0.24205 0.25207 0.29978 0.30588 0.32592 0.33003 0.33138 0.33316 0.33365 0.33496 0.33609 0.34584 0.34696 0.34894 0.34980 0.35011 0.35148 0.36499 0.37637 0.41734 0.41813 0.45286 0.45775 0.45908 0.46941 RFO step: Lambda=-2.25523392D-08. 1 2 0.00061543 0.00000038 0.00000679 0.00000678 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 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 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 3.81567 2.84133 2.81267 2.76785 2.79976 2.88974 2.89965 2.67646 2.67594 2.91723 2.08446 2.08792 2.07829 2.09139 2.07616 2.07716 2.66901 2.06939 2.66980 2.06854 2.67347 2.07084 2.67207 2.07068 2.07097 1.87198 1.82272 1.84063 1.91049 1.81054 1.95976 1.89830 2.02921 2.09529 2.09799 2.08957 1.81772 1.88613 1.89557 1.97833 1.95643 1.92382 1.79083 1.86650 1.92332 1.99498 1.95086 1.92994 1.98599 1.84477 1.84259 1.91424 1.92519 1.94953 2.09637 2.08235 2.10415 2.09525 2.07844 2.10949 2.09696 2.09127 2.09495 2.09814 2.09003 2.09499 2.09006 2.09655 2.09658 -0.24686 1.86500 -2.24143 -0.18607 -2.29458 1.90162 0.60034 -1.47907 2.53316 -0.70829 -2.81312 1.37155 0.60335 -2.56577 2.64134 -0.52778 -1.44008 1.67399 -3.12163 1.09959 -1.05480 1.20866 -0.85331 -3.00770 -1.02362 -3.08559 1.04321 3.11503 -0.05315 0.00084 3.11584 -3.11927 0.01967 -0.00512 3.13382 0.54434 2.55814 -1.51612 2.58996 -1.67943 0.52950 -1.50162 0.51217 2.72110 0.00185 3.13826 -3.11282 0.02359 0.00674 -3.14105 -3.13215 0.00324 -0.00026 3.14077 -3.13666 0.00437 -0.00404 3.13812 -3.13941 0.00275 -0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00012 -0.00002 -0.00004 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00014 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00014 0.00018 0.00000 0.00012 -0.00006 -0.00003 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00022 0.00009 -0.00020 -0.00015 0.00011 -0.00007 0.00025 -0.00012 -0.00001 -0.00009 0.00005 -0.00007 0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00110 -0.00107 -0.00102 0.00158 0.00159 0.00174 0.00015 0.00002 0.00007 0.00084 0.00087 0.00103 0.00020 0.00014 0.00026 0.00020 0.00018 0.00012 -0.00010 -0.00010 -0.00006 -0.00005 -0.00006 -0.00001 0.00002 0.00002 0.00006 -0.00010 0.00003 -0.00004 0.00009 0.00008 0.00002 0.00002 -0.00004 -0.00150 -0.00153 -0.00166 -0.00134 -0.00137 -0.00149 -0.00146 -0.00149 -0.00161 0.00005 0.00008 -0.00008 -0.00005 -0.00001 -0.00003 0.00005 0.00003 -0.00004 0.00002 -0.00007 -0.00001 0.00002 -0.00004 0.00004 -0.00001 -0.00012 -0.00011 0.00001 0.00010 -0.00008 -0.00006 0.00003 -0.00002 0.00002 0.00009 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00001 -0.00005 0.00005 0.00006 -0.00002 -0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00009 0.00011 -0.00011 0.00002 -0.00005 0.00010 0.00005 0.00002 -0.00004 0.00008 -0.00012 0.00001 0.00005 0.00002 0.00004 -0.00002 0.00003 -0.00012 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00007 0.00001 0.00008 0.00005 -0.00007 0.00000 -0.00001 0.00003 0.00002 -0.00010 -0.00010 -0.00026 -0.00023 -0.00030 -0.00027 -0.00038 -0.00035 -0.00017 -0.00022 -0.00007 -0.00013 -0.00018 -0.00002 -0.00006 -0.00011 0.00004 -0.00009 0.00002 -0.00012 0.00000 0.00006 0.00019 0.00009 0.00022 -0.00006 0.00002 0.00000 0.00002 0.00011 0.00009 0.00014 0.00023 0.00021 0.00005 0.00005 -0.00007 -0.00006 0.00001 0.00001 -0.00012 -0.00012 0.00005 -0.00002 0.00004 -0.00002 -0.00007 -0.00001 -0.00008 -0.00001 -0.00017 -0.00023 -0.00001 0.00006 -0.00009 -0.00002 0.00003 -0.00002 0.00001 0.00023 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00020 0.00017 -0.00006 0.00017 0.00001 -0.00005 -0.00009 0.00002 0.00001 -0.00001 0.00000 0.00010 0.00021 -0.00029 -0.00012 0.00007 0.00003 0.00027 -0.00009 -0.00004 0.00000 -0.00006 -0.00006 0.00007 0.00002 0.00007 -0.00004 0.00001 -0.00014 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00113 -0.00114 -0.00101 0.00167 0.00165 0.00166 0.00015 0.00001 0.00009 0.00087 0.00078 0.00093 -0.00005 -0.00008 -0.00005 -0.00008 -0.00020 -0.00023 -0.00028 -0.00032 -0.00013 -0.00018 -0.00023 -0.00003 -0.00005 -0.00009 0.00010 -0.00019 0.00005 -0.00016 0.00008 0.00014 0.00021 0.00011 0.00018 -0.00157 -0.00151 -0.00165 -0.00132 -0.00126 -0.00140 -0.00132 -0.00126 -0.00140 0.00010 0.00013 -0.00014 -0.00011 0.00000 -0.00003 -0.00007 -0.00009 0.00001 0.00000 -0.00003 -0.00003 -0.00005 -0.00005 -0.00003 -0.00002 3.81549 2.84110 2.81266 2.76791 2.79966 2.88973 2.89969 2.67644 2.67595 2.91746 2.08446 2.08789 2.07828 2.09139 2.07617 2.07718 2.66901 2.06939 2.66977 2.06854 2.67345 2.07083 2.67206 2.07067 2.07097 1.87218 1.82289 1.84057 1.91065 1.81055 1.95971 1.89821 2.02924 2.09530 2.09799 2.08957 1.81782 1.88634 1.89528 1.97821 1.95651 1.92385 1.79110 1.86641 1.92328 1.99498 1.95080 1.92988 1.98606 1.84479 1.84267 1.91420 1.92520 1.94939 2.09637 2.08234 2.10417 2.09526 2.07846 2.10947 2.09696 2.09127 2.09494 2.09813 2.09004 2.09499 2.09007 2.09655 2.09657 -0.24800 1.86387 -2.24244 -0.18440 -2.29293 1.90329 0.60049 -1.47906 2.53325 -0.70742 -2.81234 1.37248 0.60330 -2.56586 2.64130 -0.52786 -1.44028 1.67375 -3.12190 1.09926 -1.05493 1.20848 -0.85354 -3.00773 -1.02367 -3.08569 1.04331 3.11484 -0.05310 0.00068 3.11592 -3.11913 0.01988 -0.00501 3.13400 0.54277 2.55662 -1.51777 2.58865 -1.68069 0.52810 -1.50294 0.51091 2.71970 0.00195 3.13839 -3.11296 0.02348 0.00674 -3.14108 -3.13222 0.00315 -0.00025 3.14077 -3.13668 0.00433 -0.00409 3.13808 -3.13945 0.00272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.003699 0.000615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.703791e-08 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 8 4 6 4 7 5 8 9 10 7 14 15 16 17 18 19 11 20 12 21 13 22 13 23 24 2.0192 1.5036 1.4884 1.4647 1.4816 1.5292 1.5344 1.4163 1.416 1.5437 1.103 1.1049 1.0998 1.1067 1.0987 1.0992 1.4124 1.0951 1.4128 1.0946 1.4147 1.0958 1.414 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 2 2 2 3 3 5 4 4 9 2 2 2 7 7 14 3 3 3 6 6 16 1 1 1 4 4 18 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 7 3 5 8 5 8 8 9 10 10 7 14 15 14 15 15 6 16 17 16 17 17 4 18 19 18 19 19 11 20 20 12 21 21 13 22 22 13 23 23 12 24 24 107.2566 104.4341 105.4603 109.4628 103.7363 112.2861 108.7648 116.2653 120.0514 120.2062 119.7237 104.1478 108.0671 108.6082 113.3502 112.0953 110.227 102.6069 106.9425 110.1981 114.3039 111.7762 110.5775 113.7888 105.6976 105.5728 109.6778 110.3053 111.7 120.1132 119.31 120.5591 120.0491 119.086 120.8647 120.1467 119.8209 120.0317 120.2147 119.7501 120.0342 119.7516 120.1234 120.125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 4 4 4 2 2 3 3 8 8 2 2 2 3 3 3 5 5 5 4 4 10 10 4 4 9 9 2 2 2 14 14 14 15 15 15 5 5 20 20 5 5 21 21 9 9 22 22 10 10 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 6 6 6 4 4 4 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 5 8 7 14 15 2 5 8 6 16 17 9 10 9 10 9 10 1 18 19 1 18 19 1 18 19 11 20 11 20 12 21 12 21 3 16 17 3 16 17 3 16 17 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 -14.1443 106.8568 -128.4243 -10.6608 -131.4696 108.9551 34.3972 -84.7442 145.1394 -40.5819 -161.1799 78.5838 34.5694 -147.008 151.3378 -30.2396 -82.5103 95.9124 -178.8561 63.0016 -60.4355 69.251 -48.8913 -172.3284 -58.6492 -176.7915 59.7714 178.4782 -3.0452 0.0479 178.5245 -178.7212 1.1268 -0.2934 179.5547 31.1886 146.5705 -86.8672 148.394 -96.2241 30.3382 -86.0367 29.3453 155.9076 0.106 179.8091 -178.3513 1.3517 0.3861 -179.9692 -179.4591 0.1856 -0.0147 179.9528 -179.7171 0.2503 -0.2314 179.8011 -179.8751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.00979999999987 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,5,4,1,2,3/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24BrOOCC3CCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s1s4;s5;s5;s9;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.148061 0.000000 3.246387 2.299590 0.000000 2.880260 1.449900 1.440831 0.000000 3.278590 2.434670 2.440130 1.511526 0.000000 5.125367 1.448125 2.370688 2.365797 3.248131 0.000000 4.675928 2.372715 1.448152 2.356153 3.223231 1.534996 0.000000 1.949824 2.369902 2.400067 1.526562 2.567065 3.517005 3.541087 0.000000 4.279543 2.813140 3.681261 2.520450 1.400559 3.745584 4.188508 3.378994 0.000000 3.374848 3.677188 2.825578 2.520344 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145 146 147 148 149 150 151 152 153 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 -18.78047 -18.77669 -10.01872 -9.96196 -9.96073 -9.94645 -9.90926 -9.90314 -9.90268 -9.90217 -9.90147 -9.90030 -1.01825 -0.92280 -0.79058 -0.76660 -0.72318 -0.67947 -0.67835 -0.63112 -0.59397 -0.57209 -0.54424 -0.52014 -0.48171 -0.46291 -0.44319 -0.43575 -0.42415 -0.39832 -0.39621 -0.38732 -0.37789 -0.37298 -0.36648 -0.34728 -0.32803 -0.32138 -0.30533 -0.30228 -0.28545 -0.24514 -0.23677 -0.22967 -0.22692 -0.22330 -0.21494 -0.04064 -0.03520 -0.03370 0.02915 0.04305 0.05293 0.06124 0.07960 0.09108 0.09360 0.10621 0.11233 0.12858 0.13511 0.13881 0.15067 0.15163 0.15859 0.17451 0.18050 0.18871 0.19444 0.20615 0.22149 0.22360 0.22419 0.23293 0.24040 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-0.07388 0.04431 -0.09604 0.04083 -0.09254 -0.00362 -0.00603 -0.05071 -0.09373 0.06747 0.00027 -0.02480 0.00021 0.00227 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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0.02481 0.02599 0.02600 1.13234 0.85936 0.94107 0.91540 1.23538 1.07165 1.12777 0.37514 0.24743 0.37060 1.13233 0.85936 0.94251 0.91180 1.21290 1.08246 1.14225 0.35216 0.25826 0.35501 1.17457 0.81368 0.76177 0.47584 0.88850 0.87411 0.70107 0.04888 -0.00461 0.09971 1.17433 0.81389 0.75532 0.37971 0.88994 0.79811 0.93077 -0.13931 0.20198 -0.19496 1.17439 0.81418 0.75126 0.60028 0.91174 0.82306 0.87099 0.16939 0.11378 0.09290 1.17439 0.81418 0.75112 0.60067 0.93334 0.76212 0.91147 0.18502 0.08791 0.10427 1.17440 0.81399 0.72659 0.83794 0.93986 0.81345 0.86515 0.27619 0.09068 0.18735 1.17436 0.81401 0.75260 0.54378 0.92042 0.77069 0.93894 0.04993 0.22215 0.20779 1.17437 0.81398 0.75534 0.53948 0.92681 0.76310 0.93382 0.05253 0.22490 0.16815 1.17438 0.81412 0.75532 0.50874 0.91917 0.77452 0.92996 0.03989 0.23804 0.07052 1.17438 0.81412 0.75562 0.51129 0.91745 0.77097 0.93549 0.01286 0.21938 0.11462 1.17440 0.81414 0.75669 0.52092 0.93474 0.76878 0.91469 0.15198 0.22571 -0.02330 0.51647 0.25609 0.51656 0.25236 0.51585 0.25018 0.51678 0.25641 0.50432 0.19787 0.50628 0.20336 0.51513 0.21908 0.51332 0.20452 0.51962 0.25000 0.51942 0.24906 0.51937 0.24868 -0.8156 -3.1624 -0.6776 3.3354 -74.8448 -88.9999 -83.4818 3.8189 1.7962 -2.2844 7.5973 -6.5577 -1.0396 3.8189 1.7962 -2.2844 25.0024 -115.3019 -16.1256 -1.1978 -52.0963 -7.4460 23.3187 -30.0619 -12.9210 9.1277 -1592.1405 -1370.3398 -532.7936 72.5859 -19.2777 112.7531 -97.1459 -32.2670 -97.1168 -512.2947 -371.6972 -295.7071 -36.1994 1.3356 28.0353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,5,4,1,2,3/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24BrOOCC3CCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s1s4;s5;s5;s9;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.273753 0.000000 3.387352 2.362229 0.000000 2.988472 1.503568 1.464682 0.000000 3.436862 2.476149 2.486460 1.529186 0.000000 5.217623 1.488402 2.361470 2.409112 3.363469 0.000000 4.839204 2.392002 1.481568 2.328555 3.084761 1.543732 0.000000 2.019163 2.389740 2.438382 1.534430 2.601847 3.494156 3.606681 0.000000 4.389239 2.855683 3.749845 2.552169 1.416324 3.927565 4.072211 3.386475 0.000000 3.611905 3.733563 2.879630 2.553917 1.416049 4.317891 3.547534 3.502588 2.449485 0.000000 5.283466 4.235365 4.898646 3.851499 2.451125 5.177543 5.163597 4.649421 1.412379 2.827043 0.000000 4.661555 4.869051 4.269310 3.852541 2.450457 5.477244 4.758900 4.736057 2.825749 1.412796 2.446688 0.000000 5.401968 5.074508 5.110357 4.362408 2.833468 5.842413 5.452612 5.209185 2.450164 2.450720 1.414740 1.413998 0.000000 6.154018 2.109594 3.304526 3.215327 3.815635 1.103048 2.224779 4.399952 4.076035 4.775250 5.182396 5.745312 5.923764 0.000000 5.526707 2.117927 2.853878 3.060292 4.271100 1.104882 2.210661 3.769289 4.868033 5.230742 6.179603 6.467306 6.877451 1.811136 0.000000 5.413743 3.327556 2.086679 3.261958 4.109186 2.233866 1.099785 4.340708 5.162250 4.392595 6.224878 5.601508 6.415160 2.858772 2.466054 0.000000 5.282488 2.889762 2.133568 2.734049 2.910310 2.208065 1.106715 4.201657 3.790521 3.139574 4.649195 4.132939 4.795857 2.450417 3.105108 1.813818 0.000000 2.546461 2.635442 2.598101 2.167219 3.527809 3.449289 3.672371 1.098654 4.344072 4.395955 5.666190 5.707249 6.245158 4.456576 3.392906 4.191797 4.497093 0.000000 2.544975 2.622256 3.393767 2.175609 2.870758 3.985369 4.385895 1.099184 3.189220 3.953445 4.410193 4.992076 5.182674 4.731691 4.283884 5.220205 4.886658 1.818867 0.000000 4.762585 2.516270 4.078053 2.743728 2.173403 3.727856 4.282736 3.395150 1.095075 3.437759 2.183284 3.920548 3.445676 3.788001 4.557980 5.373958 4.173449 4.224075 2.966951 0.000000 3.388438 4.072418 2.537375 2.742013 2.170351 4.437129 3.372554 3.581008 3.435933 1.094627 3.921576 2.186535 3.447647 5.044863 5.228973 4.000093 3.094936 4.304020 4.279367 4.332954 0.000000 6.163001 4.874952 5.862364 4.726742 3.442718 5.851466 6.032717 5.434313 2.176013 3.922878 1.095840 3.440629 2.180406 5.717779 6.829941 7.110561 5.518050 6.430065 5.022229 2.514206 5.017400 0.000000 5.191591 5.833023 4.911222 4.727931 3.441664 6.319637 5.411362 5.563675 3.921503 2.175558 3.440691 1.095758 2.179697 6.607505 7.289459 6.122956 4.735404 6.492600 5.909017 5.016283 2.518118 4.347664 0.000000 6.340689 6.135620 6.175047 5.458292 3.929379 6.875119 6.469616 6.270463 3.443286 3.443704 2.181449 2.180798 1.095911 6.880377 7.927472 7.405865 5.738159 7.319797 6.194178 4.352590 4.355099 2.513187 2.512470 0.000000 0.6595908 0.5118161 0.3510686 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= 152 152 152 152 152 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4950 NPrTT= 24822 LenC2= 4765 LenP2D= 16696. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 1.04D-03 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 152 152 152 152 152 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -550.576077357528 -550.631899524722 -0.055822167194 -550.749098159880 -0.117198635158 -550.753156105074 -0.004057945194 -550.756688958617 -0.003532853543 -550.756866336239 -0.000177377622 -550.756885033698 -0.000018697460 -550.756888180820 -0.000003147122 -550.756888232197 -0.000000051377 -550.756888246171 -0.000000013974 -550.756888246896 -0.000000000725 -550.756888247062 -0.000000000166 -550.756888247076 -0.000000000014 -550.756888247 13 5.398283192670e+02 -2.842259271068e+03 9.704233967048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 402653184 MDV= 333160653 LenX= 333160653 LenY= 333136803 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.20887449e-01 -1.24418655e+00 -2.66588886e-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 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005144920 0.017493635 0.010564316 0.001532376 0.013226891 -0.021529620 -0.003686575 0.018465211 0.014182691 0.003539227 0.002331261 -0.000087797 -0.005318899 -0.000135093 -0.000175213 -0.004310980 -0.010727630 -0.009999865 -0.003840414 -0.006088842 0.013413752 -0.010003342 -0.001303420 -0.019221584 -0.002640795 0.000283814 -0.008831435 -0.003758642 0.001478695 0.009607890 0.005209209 -0.002364698 -0.007328095 0.003375684 0.000413026 0.008256687 0.010777327 -0.002275798 0.001146134 -0.003559308 -0.005657324 0.003397003 -0.002211753 -0.005374613 0.002942999 -0.001275761 -0.006390056 -0.001010391 -0.002571300 -0.006923717 -0.001400659 0.004093657 -0.002457128 0.003018597 0.002089627 -0.000956525 0.003938658 -0.001687357 -0.000335974 -0.002132274 -0.000907172 -0.000196061 0.000151919 0.002961729 -0.001598108 -0.004013185 0.002186611 0.000211260 0.004522387 0.004861931 -0.001118807 0.000587087 0.021529620 0.006915920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -550.767252247014 -550.767398896782 -0.000146649768 -550.767399234312 -0.000000337530 -550.767400028385 -0.000000794073 -550.767400325071 -0.000000296686 -550.767400347385 -0.000000022313 -550.767400349244 -0.000000001859 -550.767400349375 -0.000000000131 -550.767400349368 0.000000000007 -550.767400349386 -0.000000000018 -550.767400349 10 5.392047516340e+02 -2.821104459699e+03 9.602128661043e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 402653184 MDV= 333160653 LenX= 333160653 LenY= 333136803 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= 11781 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 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 -18.788182 -18.782811 -10.023296 -9.963918 -9.963036 -9.952544 -9.918096 -9.909681 -9.909103 -9.908317 -9.908205 -9.906960 -0.999824 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1.218930 1.302657 1.359118 1.686400 1.442040 1.994485 1.412668 2.105005 1.325101 1.559507 2.125275 1.806171 2.125912 1.759322 1.754653 1.500527 1.855118 1.611021 1.752695 1.882434 1.738554 1.582969 1.971064 1.459200 1.662694 1.750474 1.809913 1.834310 1.674477 1.914172 2.072953 2.226429 3.104799 2.014546 1.852305 2.812120 2.414690 2.543147 2.683430 2.890172 2.861093 2.822319 2.942902 2.820631 2.893672 2.879199 2.976756 2.914639 2.969843 2.977856 2.727675 2.766503 2.856717 2.648509 2.688268 2.655719 2.609432 2.838868 3.279195 2.781180 2.951650 2.778464 2.925355 5.192362 5.376837 3.124273 57.406419 57.406253 57.412452 57.404471 57.381348 57.393530 57.396448 57.394596 57.396837 57.382169 105.842301 105.846137 5.392047516340D+02 PT4857.600S 2018-04-11T00:54:34.000+02:00 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 Br O O C C C C C C C C C C H H H H H H H H H H H 0.028005 -0.276131 -0.249049 0.166482 0.390203 -0.321981 -0.324486 -0.725597 -0.394662 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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 -18.78818 -18.78281 -10.02330 -9.96392 -9.96304 -9.95254 -9.91810 -9.90968 -9.90910 -9.90832 -9.90821 -9.90696 -0.99982 -0.90999 -0.78348 -0.75638 -0.71605 -0.67864 -0.67648 -0.63555 -0.58452 -0.57181 -0.54497 -0.51678 -0.47558 -0.46253 -0.44565 -0.43381 -0.41811 -0.39884 -0.39525 -0.38209 -0.37574 -0.37249 -0.37007 -0.33973 -0.32652 -0.32172 -0.30735 -0.30315 -0.28896 -0.24500 -0.23744 -0.23522 -0.22963 -0.22561 -0.21950 -0.05354 -0.04556 -0.03959 0.02583 0.04133 0.05407 0.05611 0.06944 0.07973 0.09286 0.10091 0.10778 0.12642 0.12888 0.13655 0.13970 0.14667 0.14738 0.15794 0.16828 0.17852 0.18297 0.18912 0.20683 0.21381 0.21904 0.24355 0.24909 0.25478 0.27222 0.28176 0.28486 0.30003 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21340 0.76828 1.32126 1.14188 1.19035 0.51307 0.38070 0.39933 0.02668 0.02656 0.02641 1.13246 0.85926 0.94950 0.92759 1.19324 1.08988 1.10334 0.35952 0.29882 0.37088 1.13245 0.85925 0.95043 0.93079 1.22526 1.02712 1.14399 0.38699 0.23618 0.35466 1.17465 0.81366 0.75748 0.52682 0.87170 0.86004 0.69772 0.04473 -0.00817 0.08421 1.17437 0.81392 0.75361 0.40923 0.87775 0.79421 0.92400 -0.14976 0.20149 -0.18800 1.17444 0.81420 0.74984 0.60324 0.87758 0.85102 0.85373 0.13977 0.14756 0.08365 1.17442 0.81415 0.74999 0.61659 0.96099 0.72328 0.90590 0.20531 0.07329 0.11293 1.17447 0.81398 0.73088 0.83856 0.94738 0.78647 0.85694 0.27101 0.08773 0.19931 1.17439 0.81402 0.75275 0.55845 0.91161 0.76375 0.93613 0.04402 0.22292 0.20505 1.17440 0.81401 0.75372 0.55573 0.91977 0.76172 0.92764 0.06128 0.22605 0.16035 1.17441 0.81415 0.75523 0.52127 0.91173 0.76846 0.92440 0.04563 0.24037 0.06264 1.17441 0.81415 0.75547 0.52303 0.90752 0.76553 0.93175 0.01022 0.22521 0.11411 1.17443 0.81417 0.75650 0.53443 0.92842 0.76310 0.90794 0.14754 0.23005 -0.02055 0.51335 0.26024 0.51541 0.26296 0.51381 0.24605 0.51311 0.25671 0.50689 0.19485 0.50795 0.20033 0.51305 0.22641 0.51209 0.21544 0.51591 0.25739 0.51582 0.25618 0.51582 0.25495 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 Br O O C C C C C C C C C C H H H H H H H H H H H -0.007921 -0.284482 -0.247120 0.177162 0.389179 -0.295026 -0.336840 -0.706735 -0.383096 -0.354679 -0.218289 -0.221411 -0.236018 0.226411 0.221633 0.240141 0.230176 0.298263 0.291717 0.260541 0.272468 0.226701 0.227994 0.229231 0.00000 -2.28668328e-01 -1.38600846e+00 -1.85698504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5812 -3.5229 -0.4720 3.6016 -75.1363 -89.8885 -83.3742 4.5025 1.6222 -2.8593 7.6633 -7.0888 -0.5745 4.5025 1.6222 -2.8593 33.4656 -128.0453 -8.7461 -0.4083 -58.5621 -5.9625 25.0983 -32.6999 -9.6690 9.5664 -1627.2167 -1482.3518 -533.9665 95.3852 -37.6446 144.6108 -61.6562 -58.3197 -75.0863 -533.7158 -375.3969 -315.2374 -33.6947 -8.2532 33.5571 0 -550.7674003 4.703E-9 1.917E-5 5.6975026,-5.2703594,-0.4271432,3.3475266,1.2060753,-2.1257924 C01 [X(C10H11Br1O2)] -0.2286683 -1.3860085 -0.1856985 @ -0.000010833 -0.000010942 0.000002403 -0.000009266 0.000021666 0.000039647 0.000000757 -0.000038025 0.000037605 0.000043560 0.000017129 -0.000076831 -0.000009699 -0.000000507 -0.000009026 -0.000001521 -0.000056724 -0.000048276 -0.000036938 0.000020443 0.000027289 0.000010009 0.000009489 0.000051964 -0.000004968 -0.000010202 0.000002993 0.000009689 0.000000549 0.000000961 0.000001385 0.000008880 0.000001826 -0.000003561 -0.000001625 -0.000001474 -0.000004841 0.000000729 -0.000009774 0.000004900 0.000006616 -0.000002244 0.000011989 0.000016730 0.000006225 0.000009019 0.000005363 -0.000000994 0.000004308 -0.000005422 -0.000008477 -0.000004853 0.000004677 -0.000001184 -0.000009376 0.000007486 -0.000000611 -0.000000957 0.000011688 0.000001668 0.000002979 -0.000014024 0.000001428 -0.000002284 0.000010123 -0.000003180 0.000001995 -0.000006132 -0.000005909 -0.000001494 0.000002034 -0.000006028 232.00979999999987 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,5,4,1,2,3/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24BrOOCC3CCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s1s4;s5;s5;s9;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000291574 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.00979999999987 0 1 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,5,4,1,2,3/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24BrOOCC3CCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s1s4;s5;s5;s9;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12058.inp" -scrdir="/scratch/" chk=000291574-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000175 0.000055 0.152178 0.035021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.504929e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.9194530275 153 351 153 47 47 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 24 24 24 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 0 232.00979999999987 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,5,4,1,2,3/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24BrOOCC3CCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s1s4;s5;s5;s9;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.273753 0.000000 3.387352 2.362229 0.000000 2.988472 1.503569 1.464682 0.000000 3.436862 2.476150 2.486460 1.529186 0.000000 5.217623 1.488402 2.361469 2.409112 3.363469 0.000000 4.839204 2.392002 1.481568 2.328555 3.084762 1.543732 0.000000 2.019163 2.389740 2.438382 1.534430 2.601847 3.494155 3.606681 0.000000 4.389238 2.855684 3.749844 2.552169 1.416323 3.927565 4.072211 3.386474 0.000000 3.611905 3.733563 2.879630 2.553916 1.416048 4.317891 3.547534 3.502588 2.449485 0.000000 5.283465 4.235365 4.898645 3.851498 2.451124 5.177543 5.163597 4.649420 1.412378 2.827042 0.000000 4.661555 4.869051 4.269309 3.852540 2.450457 5.477244 4.758900 4.736056 2.825749 1.412796 2.446687 0.000000 5.401968 5.074509 5.110357 4.362409 2.833468 5.842414 5.452613 5.209186 2.450165 2.450721 1.414741 1.413998 0.000000 6.154018 2.109594 3.304526 3.215327 3.815636 1.103048 2.224779 4.399952 4.076035 4.775250 5.182396 5.745311 5.923765 0.000000 5.526707 2.117926 2.853878 3.060292 4.271100 1.104882 2.210661 3.769289 4.868032 5.230742 6.179603 6.467306 6.877451 1.811136 0.000000 5.413742 3.327556 2.086678 3.261957 4.109186 2.233866 1.099784 4.340708 5.162250 4.392595 6.224877 5.601508 6.415161 2.858772 2.466054 0.000000 5.282487 2.889763 2.133567 2.734049 2.910310 2.208066 1.106715 4.201656 3.790521 3.139574 4.649195 4.132939 4.795858 2.450417 3.105109 1.813818 0.000000 2.546460 2.635442 2.598101 2.167220 3.527809 3.449289 3.672371 1.098655 4.344071 4.395955 5.666190 5.707249 6.245159 4.456576 3.392906 4.191797 4.497093 0.000000 2.544975 2.622257 3.393767 2.175609 2.870758 3.985369 4.385895 1.099184 3.189219 3.953444 4.410193 4.992075 5.182675 4.731691 4.283883 5.220205 4.886658 1.818867 0.000000 4.762585 2.516271 4.078054 2.743729 2.173404 3.727856 4.282737 3.395151 1.095076 3.437759 2.183284 3.920548 3.445676 3.788002 4.557980 5.373958 4.173450 4.224076 2.966951 0.000000 3.388439 4.072418 2.537374 2.742012 2.170350 4.437129 3.372553 3.581008 3.435932 1.094626 3.921575 2.186534 3.447647 5.044862 5.228972 4.000092 3.094935 4.304020 4.279366 4.332954 0.000000 6.163001 4.874953 5.862364 4.726742 3.442718 5.851466 6.032717 5.434312 2.176014 3.922878 1.095840 3.440629 2.180406 5.717780 6.829941 7.110561 5.518051 6.430065 5.022229 2.514206 5.017399 0.000000 5.191591 5.833024 4.911222 4.727931 3.441664 6.319638 5.411362 5.563675 3.921503 2.175558 3.440690 1.095758 2.179697 6.607505 7.289459 6.122957 4.735405 6.492600 5.909016 5.016283 2.518118 4.347664 0.000000 6.340689 6.135620 6.175047 5.458292 3.929378 6.875119 6.469616 6.270463 3.443285 3.443704 2.181449 2.180798 1.095910 6.880377 7.927472 7.405865 5.738159 7.319797 6.194177 4.352589 4.355098 2.513186 2.512470 0.000000 C10H11BrO2 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 0 232.00979999999987 AuxInfo=1/0/N:13,11,12,9,10,6,7,8,5,4,1,2,3/E:(2,3)(4,5)(6,7)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24BrOOCC3CCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s4;s2;s3s6;s1s4;s5;s5;s9;s10;s11s12;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6595908 0.5118161 0.3510686 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= 4950 NPrTT= 24822 LenC2= 4765 LenP2D= 16696. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 1.04D-03 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 152 152 152 152 152 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -550.598661546628 -550.644728312826 -0.046066766198 -550.755417838457 -0.110689525632 -550.762126193985 -0.006708355528 -550.767043502529 -0.004917308544 -550.767399496886 -0.000355994357 -550.767420546868 -0.000021049982 -550.767424811223 -0.000004264355 -550.767424910479 -0.000000099256 -550.767424934611 -0.000000024132 -550.767424937444 -0.000000002833 -550.767424937738 -0.000000000295 -550.767424937774 -0.000000000036 -550.767424937764 0.000000000011 -550.767424938 14 5.392046657152e+02 -2.821104455063e+03 9.602129113823e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=71318839. IVT= 90913 IEndB= 90913 NGot= 402653184 MDV= 333160401 LenX= 333160401 LenY= 333136551 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71235206. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 6.64D-15 1.33D-09 XBig12= 1.69D+02 6.23D+00. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.64D-15 1.33D-09 XBig12= 3.59D+01 8.78D-01. 72 vectors produced by pass 2 Test12= 6.64D-15 1.33D-09 XBig12= 1.78D-01 4.42D-02. 72 vectors produced by pass 3 Test12= 6.64D-15 1.33D-09 XBig12= 5.10D-05 5.88D-04. 48 vectors produced by pass 4 Test12= 6.64D-15 1.33D-09 XBig12= 8.63D-09 9.89D-06. 3 vectors produced by pass 5 Test12= 6.64D-15 1.33D-09 XBig12= 6.65D-13 8.03D-08. 1 vectors produced by pass 6 Test12= 6.64D-15 1.33D-09 XBig12= 3.92D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.03D-15 Solved reduced A of dimension 342 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.259 10.922 131.679 8.599 -13.171 108.013 202.853 24.201 218.319 31.213 -45.031 219.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1080.800S 2018-04-11T01:00:08.000+02:00 -18.78822 -18.78281 -10.02330 -9.96393 -9.96304 -9.95254 -9.91809 -9.90968 -9.90910 -9.90831 -9.90820 -9.90695 -0.99983 -0.90999 -0.78348 -0.75637 -0.71604 -0.67864 -0.67647 -0.63554 -0.58452 -0.57181 -0.54497 -0.51678 -0.47558 -0.46253 -0.44565 -0.43381 -0.41811 -0.39884 -0.39525 -0.38209 -0.37574 -0.37249 -0.37007 -0.33972 -0.32652 -0.32172 -0.30735 -0.30315 -0.28896 -0.24500 -0.23744 -0.23521 -0.22962 -0.22560 -0.21950 -0.05353 -0.04556 -0.03959 0.02582 0.04132 0.05412 0.05612 0.06944 0.07973 0.09286 0.10091 0.10779 0.12641 0.12888 0.13655 0.13970 0.14667 0.14738 0.15794 0.16827 0.17852 0.18298 0.18913 0.20685 0.21383 0.21904 0.24355 0.24909 0.25476 0.27222 0.28177 0.28485 0.30004 0.30105 0.30575 0.31877 0.33512 0.34664 0.35645 0.36143 0.36871 0.37067 0.38318 0.39173 0.39961 0.40902 0.41659 0.42503 0.44336 0.45195 0.46924 0.47322 0.49191 0.49874 0.50670 0.52590 0.54260 0.54660 0.58796 0.60994 0.62631 0.64273 0.66273 0.71478 0.72659 0.76060 0.80888 0.85303 0.88605 0.89081 0.90356 0.90750 0.94472 0.95111 0.97785 1.02063 1.02465 1.04214 1.06565 1.08095 1.08811 1.12148 1.13007 1.15364 1.18078 1.18695 1.23390 1.27282 1.31090 1.35659 1.49500 1.67659 1.78788 6.55468 22.29937 22.45800 22.51514 22.55544 22.56681 22.58930 22.61167 22.66396 22.68479 22.77812 41.52391 41.55681 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 Br O O C C C C C C C C C C H H H H H H H H H H H -0.007941 -0.284427 -0.246933 0.176521 0.389232 -0.294900 -0.336886 -0.706458 -0.383091 -0.354604 -0.218254 -0.221425 -0.236072 0.226390 0.221624 0.240153 0.230190 0.298235 0.291704 0.260505 0.272489 0.226682 0.228009 0.229258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O C C C C C C C C C C -0.007941 -0.284427 -0.246933 0.176521 0.389232 0.153113 0.133457 -0.116519 -0.122585 -0.082115 0.008428 0.006584 -0.006814 0.00000 -9.39826912e-01 1.05450900e+00 1.13899517e-01 1.23259328e+02 1.09222562e+01 1.31679235e+02 8.59886826e+00 -1.31708201e+01 1.08012969e+02 -10.4001 -4.6952 0.0002 0.0005 0.0005 14.4904 37.7012 42.8896 58.5723 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6727 42.7864 58.5068 92.1487 141.7073 176.4858 220.9960 247.3357 293.1696 329.4285 404.4178 444.5256 469.2384 568.9049 612.6007 623.2684 637.2013 659.0813 708.2483 715.6282 767.1096 808.5403 849.6087 859.4865 878.5050 915.4433 933.3349 958.0581 971.1448 983.0290 990.2264 999.1793 1003.0522 1030.0901 1081.7039 1095.6269 1127.4484 1160.7756 1172.1494 1172.9639 1186.3871 1200.1064 1232.8497 1265.8264 1313.8346 1317.0125 1327.7789 1382.0479 1419.1672 1434.2475 1468.4390 1478.0787 1480.0678 1592.2982 1611.8191 3002.8356 3010.0757 3071.6563 3081.5783 3117.1054 3124.8462 3135.4411 3149.7029 3159.3685 3164.6935 3168.7477 5.1424 3.2080 5.0791 4.3988 3.4374 4.3282 2.7776 9.9731 3.2159 5.8883 2.8601 5.8257 3.6228 4.4611 5.6527 3.1856 4.7979 5.4981 1.7923 6.0386 1.8812 2.3102 2.0213 1.2991 4.4084 3.2237 1.4226 2.3319 3.2462 1.4356 5.2075 1.3256 4.7180 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