Gaussian 09 GINC-KIMIK2024 CBGUSER 000154349 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.01709999999986 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30617.inp" -scrdir="/scratch/" chk=000154349.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000154349 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 79 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 10 11 11 12 12 13 6 7 4 7 16 5 14 15 8 9 7 10 17 11 18 12 19 20 21 22 13 23 13 24 25 1.9531 1.2294 1.4451 1.3875 1.016 1.5056 1.0959 1.0966 1.3879 1.388 1.5167 1.5167 1.0939 1.3949 1.0864 1.3949 1.086 1.0954 1.0955 1.0962 1.395 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 3 5 5 14 4 4 8 1 1 1 7 7 10 2 2 3 5 5 11 5 5 12 6 6 6 20 20 21 8 8 13 9 9 13 11 11 12 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 16 16 5 14 15 14 15 15 8 9 9 7 10 17 10 17 17 3 6 6 11 18 18 12 19 19 20 21 22 21 22 22 13 23 23 13 24 24 12 25 25 123.2609 117.5201 119.193 111.8814 107.5318 109.4404 110.5811 110.3615 106.8791 119.5017 119.5028 120.9955 105.3646 109.0624 106.9537 112.8402 111.3354 110.9388 125.0198 122.5443 112.4322 119.4988 121.0819 119.4192 119.504 121.2041 119.2916 110.479 111.1107 112.1163 107.9389 107.4107 107.6022 120.0042 120.005 119.9909 120.0012 120.0052 119.9936 119.9963 120.0009 120.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 16 16 16 4 4 16 16 3 3 14 14 15 15 4 4 9 9 4 4 8 8 1 1 10 10 17 17 1 1 1 7 7 7 17 17 17 5 5 18 18 5 5 19 19 8 8 23 23 9 9 24 24 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 14 15 5 14 15 2 6 2 6 8 9 8 9 8 9 11 18 11 18 12 19 12 19 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -89.9927 148.396 32.6484 88.1373 -33.474 -149.2215 -0.0026 179.3082 -178.1029 1.2079 -90.0195 89.9993 29.8193 -150.1618 147.8652 -32.1159 -179.991 0.134 -0.0102 -179.8851 -179.9951 0.1762 0.024 -179.8046 94.4082 -84.9222 -24.4899 156.1796 -149.9982 30.6714 -178.2503 61.9729 -58.4785 -61.5244 178.6988 58.2474 64.1979 -55.5789 -176.0303 -0.0103 -179.9619 179.8667 -0.0849 -0.0173 -179.9737 179.8146 -0.1417 0.0168 -179.9864 179.9684 -0.0349 -0.0029 -179.9997 179.9534 -0.0433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 5151 NPrTT= 25719 LenC2= 4836 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 9.71D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00144 0.00412 0.00817 0.01004 0.01627 0.02063 0.02154 0.02157 0.02162 0.02168 0.02177 0.02195 0.02229 0.02263 0.03889 0.04633 0.05317 0.05630 0.05863 0.06021 0.06568 0.09893 0.10475 0.14020 0.14879 0.15619 0.15904 0.15943 0.15994 0.16009 0.16050 0.16082 0.16212 0.16841 0.18996 0.21816 0.22011 0.22204 0.22596 0.23015 0.23629 0.24323 0.26162 0.27142 0.30703 0.32059 0.34059 0.34138 0.34149 0.34205 0.34334 0.34598 0.35251 0.35269 0.35274 0.35276 0.35409 0.35671 0.37944 0.42517 0.42769 0.45078 0.45480 0.46666 0.47345 0.47856 0.49366 0.84892 RFO step: Lambda=-2.32471513D-09. 1 2 3 0.00270326 0.00000294 0.00000000 0.00000198 0.00000007 0.00000007 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 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 3.91071 2.40686 2.78795 2.58726 1.93543 2.88189 2.09144 2.09019 2.67581 2.68129 2.91027 2.90155 2.08195 2.67297 2.07381 2.66690 2.07245 2.08866 2.08232 2.08477 2.67028 2.07064 2.67534 2.07077 2.07053 2.13456 2.07918 2.06944 1.96839 1.90921 1.84445 1.91905 1.93968 1.87978 2.10448 2.10142 2.07715 1.99399 1.89902 1.78647 1.95460 1.88079 1.94244 2.16739 2.02948 2.08609 2.10497 2.08767 2.09055 2.10316 2.08425 2.09576 1.88828 1.93367 1.94350 1.90240 1.89779 1.89751 2.09516 2.09266 2.09537 2.09729 2.09262 2.09327 2.08863 2.09725 2.09730 -2.12505 2.01669 -0.00262 1.02069 -1.12075 -3.14006 0.00903 3.12667 -3.13668 -0.01905 -2.18492 0.97471 -0.04898 3.11064 2.03069 -1.09287 -3.12155 0.01938 0.00226 -3.13999 3.12339 -0.01278 -0.00045 -3.13662 -2.98263 0.18106 1.13153 -1.98796 -1.01041 2.15329 3.11390 1.02950 -1.08469 -0.94823 -3.03263 1.13637 1.15831 -0.92609 -3.04028 -0.00278 -3.14157 3.13947 0.00068 -0.00083 -3.13816 3.13530 -0.00203 0.00146 -3.13994 3.14025 -0.00115 0.00033 -3.14145 3.13766 -0.00412 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00015 0.00005 0.00003 -0.00009 0.00013 0.00006 -0.00007 0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00283 0.00287 0.00276 0.00205 0.00210 0.00199 -0.00033 -0.00014 0.00044 0.00063 0.00216 0.00192 0.00201 0.00177 0.00215 0.00190 -0.00033 -0.00033 -0.00009 -0.00009 0.00031 0.00044 0.00007 0.00020 -0.00047 -0.00065 -0.00044 -0.00062 -0.00044 -0.00062 0.00008 0.00008 0.00006 0.00009 0.00009 0.00007 0.00008 0.00007 0.00006 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00013 -0.00010 0.00003 -0.00002 0.00008 0.00004 -0.00004 0.00000 -0.00008 -0.00004 -0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00019 0.00017 0.00018 0.00034 0.00032 0.00033 0.00012 0.00020 -0.00003 0.00004 0.00022 0.00023 0.00026 0.00027 0.00025 0.00025 0.00006 0.00003 0.00005 0.00002 -0.00004 -0.00009 -0.00003 -0.00008 -0.00009 -0.00016 -0.00015 -0.00022 -0.00007 -0.00014 -0.00015 -0.00014 -0.00013 -0.00012 -0.00011 -0.00009 -0.00019 -0.00018 -0.00017 -0.00006 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00006 0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00009 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00005 -0.00013 0.00002 0.00003 -0.00009 0.00013 0.00006 -0.00007 0.00001 0.00004 0.00001 0.00005 -0.00002 -0.00004 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00301 0.00304 0.00294 0.00239 0.00242 0.00232 -0.00021 0.00005 0.00040 0.00067 0.00238 0.00215 0.00227 0.00204 0.00239 0.00216 -0.00027 -0.00030 -0.00004 -0.00007 0.00027 0.00035 0.00004 0.00012 -0.00056 -0.00081 -0.00059 -0.00084 -0.00051 -0.00076 -0.00007 -0.00006 -0.00006 -0.00002 -0.00002 -0.00002 -0.00011 -0.00011 -0.00011 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00006 -0.00006 0.00007 0.00002 0.00008 0.00003 -0.00007 -0.00002 -0.00007 -0.00002 3.91062 2.40686 2.78798 2.58722 1.93542 2.88192 2.09142 2.09016 2.67580 2.68131 2.91030 2.90157 2.08196 2.67300 2.07382 2.66689 2.07245 2.08865 2.08233 2.08477 2.67027 2.07064 2.67536 2.07077 2.07053 2.13456 2.07924 2.06938 1.96843 1.90908 1.84447 1.91907 1.93959 1.87991 2.10454 2.10135 2.07716 1.99403 1.89903 1.78652 1.95457 1.88074 1.94241 2.16740 2.02945 2.08611 2.10497 2.08769 2.09053 2.10315 2.08423 2.09579 1.88826 1.93368 1.94350 1.90240 1.89780 1.89751 2.09515 2.09264 2.09539 2.09729 2.09263 2.09326 2.08864 2.09727 2.09727 -2.12203 2.01973 0.00032 1.02309 -1.11833 -3.13774 0.00882 3.12672 -3.13628 -0.01838 -2.18253 0.97686 -0.04671 3.11268 2.03308 -1.09072 -3.12182 0.01908 0.00222 -3.14007 3.12366 -0.01243 -0.00041 -3.13650 -2.98320 0.18026 1.13094 -1.98880 -1.01092 2.15253 3.11383 1.02944 -1.08476 -0.94825 -3.03265 1.13635 1.15820 -0.92620 -3.04039 -0.00279 3.14159 3.13949 0.00069 -0.00082 -3.13815 3.13524 -0.00210 0.00153 -3.13992 3.14033 -0.00112 0.00026 -3.14147 3.13759 -0.00414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.009843 0.002704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.666350e-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 3 3 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 10 11 11 12 12 13 6 7 4 7 16 5 14 15 8 9 7 10 17 11 18 12 19 20 21 22 13 23 13 24 25 2.0695 1.2737 1.4753 1.3691 1.0242 1.525 1.1067 1.1061 1.416 1.4189 1.54 1.5354 1.1017 1.4145 1.0974 1.4113 1.0967 1.1053 1.1019 1.1032 1.4131 1.0957 1.4157 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 3 3 3 5 5 14 4 4 8 1 1 1 7 7 10 2 2 3 5 5 11 5 5 12 6 6 6 20 20 21 8 8 13 9 9 13 11 11 12 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 16 16 16 4 4 16 16 3 3 14 14 15 15 4 4 9 9 4 4 8 8 1 1 10 10 17 17 1 1 1 7 7 7 17 17 17 5 5 18 18 5 5 19 19 8 8 23 23 9 9 24 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 14 15 5 14 15 2 6 2 6 8 9 8 9 8 9 11 18 11 18 12 19 12 19 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 -121.7562 115.5479 -0.1501 58.4815 -64.2144 -179.9124 0.5177 179.1449 -179.7187 -1.0915 -125.1865 55.8467 -2.8064 178.2267 116.3498 -62.617 -178.8516 1.1106 0.1295 -179.9083 178.9569 -0.7324 -0.026 -179.7153 -170.8923 10.3742 64.8318 -113.9017 -57.8922 123.3743 178.4132 58.986 -62.1483 -54.3295 -173.7567 65.1089 66.3663 -53.0609 -174.1953 -0.1593 180.001 179.8786 0.0389 -0.0478 -179.8036 179.6394 -0.1164 0.0838 -179.9054 179.9232 -0.066 0.0189 -179.9918 179.7746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.01709999999986 0.000000 3.491037 0.000000 3.367004 2.322564 0.000000 4.610181 2.892609 1.445137 0.000000 4.782746 3.549416 2.444765 1.505560 0.000000 1.953147 2.412085 2.414885 3.798022 4.559766 0.000000 2.772204 1.229408 1.387482 2.492575 3.309824 1.516736 0.000000 5.299358 4.799786 3.270854 2.500201 1.387903 5.362308 4.343674 0.000000 5.005244 3.451452 3.270796 2.500334 1.388043 4.952064 3.641502 2.416008 0.000000 2.837316 2.836674 3.717731 4.979657 5.802018 1.516748 2.527242 6.746842 5.980920 0.000000 5.961482 5.736823 4.500485 3.782036 2.403903 6.372352 5.405028 1.394936 2.789684 7.725846 0.000000 5.701410 4.667442 4.500365 3.782142 2.404043 6.031045 4.858631 2.789838 1.394884 7.066678 2.415967 0.000000 6.144057 5.681935 5.003169 4.281470 2.775910 6.664503 5.619906 2.416164 2.415969 7.867442 1.394951 1.394819 0.000000 5.328543 3.850026 2.060013 1.095928 2.151236 4.432022 3.306935 2.643529 3.360021 5.654527 4.014447 4.518583 4.778189 0.000000 5.149371 2.615091 2.084673 1.096608 2.148994 4.101210 2.646790 3.350712 2.649699 5.017613 4.510458 4.017255 4.774967 1.761108 0.000000 3.292877 3.207132 1.015950 2.115977 2.968296 2.515202 2.081429 3.399882 3.988707 3.953677 4.639790 5.086961 5.355975 2.317707 2.945916 0.000000 2.501459 3.252269 2.531603 3.958696 4.870967 1.093860 2.168932 5.494320 5.522034 2.163998 6.603385 6.626304 7.103809 4.337122 4.393156 2.241718 0.000000 5.532754 5.274801 3.353975 2.716871 2.159475 5.484124 4.616151 1.086381 3.404413 6.936421 2.148213 3.876177 3.396697 2.454592 3.687893 3.200961 5.397533 0.000000 5.026023 2.829959 3.357792 2.719016 2.160556 4.751730 3.367831 3.404837 1.085998 5.548476 3.875619 2.146481 3.395273 3.701976 2.470674 4.247088 5.452662 4.309454 0.000000 3.832582 2.973819 3.909920 5.050517 6.083616 2.159393 2.798727 7.106217 6.315067 1.095398 8.192032 7.515928 8.372812 5.628854 4.920690 4.210545 2.536207 7.245783 5.798190 0.000000 3.029469 3.905714 4.543685 5.892006 6.682298 2.167350 3.479168 7.513391 6.913241 1.095453 8.462418 7.934195 8.652243 6.499913 6.026807 4.586965 2.491570 7.631148 6.546955 1.771748 0.000000 3.011668 2.683639 4.145940 5.261769 5.902928 2.180377 2.798638 6.941800 5.823566 1.096177 7.795813 6.818935 7.741330 6.084227 5.188592 4.561713 3.086916 7.291131 5.268482 1.766373 1.768582 0.000000 6.620214 6.730143 5.308845 4.652846 3.389446 7.146716 6.295527 2.154238 3.875789 8.556083 1.086105 3.400147 2.154102 4.712297 5.453641 5.284266 7.274374 2.471703 4.961718 9.050836 9.224500 8.685518 0.000000 6.200274 5.050668 5.308903 4.652916 3.389558 6.599535 5.446428 3.875915 2.154171 7.474822 3.400161 1.086077 2.153989 5.463949 4.717985 5.971865 7.311873 4.962250 2.469348 7.939506 8.348557 7.074943 4.297019 0.000000 6.911007 6.646830 6.056439 5.367505 3.861944 7.606024 6.621761 3.400327 3.400163 8.782704 2.154151 2.154052 1.086034 5.843550 5.840230 6.376216 8.069579 4.291956 4.290248 9.340502 9.532729 8.598564 2.480886 2.480815 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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|V|V -18.74343 -14.03240 -10.00856 -9.96448 -9.93799 -9.90845 -9.90257 -9.90220 -9.90068 -9.89971 -9.89614 -9.89592 -0.97513 -0.86338 -0.78929 -0.77966 -0.70764 -0.68230 -0.68013 -0.64287 -0.58363 -0.55555 -0.53715 -0.53092 -0.47838 -0.46751 -0.44717 -0.41842 -0.41526 -0.41056 -0.38814 -0.37883 -0.37060 -0.36898 -0.34590 -0.34284 -0.33305 -0.32674 -0.31794 -0.30519 -0.30044 -0.25176 -0.24786 -0.23258 -0.22826 -0.21876 -0.21270 -0.06548 -0.03516 -0.03363 0.00207 0.02397 0.05084 0.05942 0.07672 0.09681 0.10298 0.10678 0.11670 0.12840 0.13546 0.13985 0.14471 0.15552 0.16133 0.16905 0.17813 0.18087 0.18550 0.19277 0.19982 0.21849 0.23415 0.24555 0.26143 0.27283 0.27849 0.28707 0.29722 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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 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 N 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|25 H 1S|2S 1.21367 0.76896 1.32769 0.96717 1.36672 0.50645 0.18717 0.53456 0.02890 0.02491 0.03266 1.13245 0.85923 0.97141 0.84496 1.25068 1.09348 1.06029 0.42346 0.37850 0.20669 1.15915 0.83113 0.82719 0.68861 1.01458 1.12433 0.98101 0.19324 0.37529 0.12984 1.17421 0.81419 0.72857 0.71518 0.82066 0.89068 0.97305 0.05889 0.14010 0.29099 1.17435 0.81397 0.76045 0.32557 0.86157 0.82448 0.92877 -0.04111 0.05378 -0.22540 1.17442 0.81397 0.72315 0.79463 0.89997 0.74393 0.94810 0.14729 0.11135 0.28150 1.17449 0.81417 0.78954 0.18555 0.86037 0.78596 0.86444 0.06253 0.12128 0.00690 1.17435 0.81404 0.75290 0.52489 0.87593 0.83210 0.93209 0.11265 0.19306 0.19711 1.17435 0.81401 0.75523 0.53709 0.88056 0.82230 0.93460 0.14020 0.17510 0.14521 1.17421 0.81433 0.72721 0.67173 0.86830 0.93843 0.92246 0.12843 0.22355 0.17224 1.17438 0.81412 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4.847810 0.000000 3.045018 1.273657 1.369119 2.491947 3.585338 1.540050 0.000000 6.241002 5.319342 3.630516 2.554943 1.415977 6.077213 4.856433 0.000000 5.532631 4.156929 3.065816 2.555199 1.418877 4.917583 3.824484 2.442742 0.000000 2.947681 3.020741 3.550072 4.817173 5.468754 1.535433 2.549543 6.789666 5.128922 0.000000 7.209172 6.455349 4.817234 3.857657 2.458694 7.137010 5.999270 1.414476 2.824371 7.656566 0.000000 6.600656 5.532367 4.402909 3.854525 2.457158 6.174467 5.194566 2.822023 1.411264 6.225825 2.445713 0.000000 7.369921 6.547496 5.132334 4.367765 2.842862 7.181369 6.142368 2.449252 2.450293 7.415411 1.413051 1.415730 0.000000 4.931786 3.588425 2.117920 1.106742 2.168535 4.493063 3.177814 2.629691 3.463123 5.620146 4.042044 4.625383 4.859207 0.000000 5.170145 2.361960 2.069295 1.106079 2.183021 4.044048 2.507560 3.264751 2.894873 4.849161 4.482869 4.217959 4.868004 1.786840 0.000000 2.552214 3.231505 1.024184 2.167148 2.835152 2.654737 2.065095 3.743189 3.393367 3.708317 4.838328 4.568691 5.183597 2.561116 3.000911 0.000000 2.544069 2.661802 3.225212 4.514569 5.660426 1.101719 2.149579 6.855454 5.861687 2.190879 8.006951 7.169645 8.146271 4.949164 4.537422 3.425647 0.000000 6.439923 5.632777 3.884042 2.757614 2.178321 6.387238 5.156466 1.097415 3.438183 7.299479 2.178756 3.919435 3.441865 2.366328 3.493775 3.956881 7.043922 0.000000 5.162634 3.478262 2.888620 2.753018 2.178209 4.255678 3.260961 3.435702 1.096692 4.251781 3.921052 2.178480 3.444305 3.820682 2.848397 3.348678 5.207717 4.343095 0.000000 3.942436 2.695147 3.915358 4.977692 5.673580 2.153776 2.725908 7.061748 5.265368 1.105270 7.937474 6.386779 7.648686 5.836320 4.761471 4.324530 2.548143 7.598173 4.281885 0.000000 3.089731 3.992593 4.482980 5.826231 6.490563 2.184699 3.505902 7.773273 6.152106 1.101918 8.623237 7.190714 8.368859 6.563137 5.901371 4.496744 2.501457 8.254983 5.291542 1.796899 0.000000 3.129669 3.453803 3.525545 4.708503 5.053854 2.192777 2.859912 6.342429 4.506940 1.103215 7.047601 5.449082 6.665467 5.605008 4.859143 3.574056 3.109777 6.974670 3.638478 1.794993 1.792093 0.000000 8.032362 7.443398 5.729867 4.732312 3.448748 8.098202 6.967624 2.178668 3.920098 8.685354 1.095734 3.440280 2.179054 4.721129 5.377303 5.682575 8.939229 2.505741 5.016777 8.998205 9.633111 8.083338 0.000000 7.046356 5.980480 5.106357 4.729701 3.448123 6.546781 5.707410 3.917822 2.175812 6.339061 3.439106 1.095805 2.180236 5.594280 4.982989 5.274928 7.575135 5.015236 2.507119 6.444396 7.252209 5.466349 4.346703 0.000000 8.287545 7.584343 6.196785 5.463430 3.938539 8.167145 7.185284 3.443089 3.443254 8.304491 2.180168 2.182607 1.095678 5.934336 5.942171 6.200110 9.159750 4.347553 4.349686 8.541274 9.225153 7.484472 2.512389 2.513160 0.000000 1.0109374 0.2537826 0.2370813 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= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5151 NPrTT= 25719 LenC2= 4813 LenP2D= 16372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.00D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -530.666467925479 -530.561367281468 0.105100644011 -530.804040545882 -0.242673264414 -530.799211598131 0.004828947751 -530.898480266504 -0.099268668373 -530.935719036629 -0.037238770125 -530.936310993279 -0.000591956649 -530.936577188253 -0.000266194975 -530.936593124521 -0.000015936268 -530.936594797544 -0.000001673023 -530.936594922707 -0.000000125162 -530.936594940111 -0.000000017404 -530.936594940794 -0.000000000683 -530.936594940868 -0.000000000074 -530.936594940884 -0.000000000016 -530.936594941 15 5.201909456213e+02 -2.688788420067e+03 9.089371981453e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080760. IVT= 92535 IEndB= 92535 NGot= 939524096 MDV= 866341467 LenX= 866341467 LenY= 866317001 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.81729705e-02 -6.12765748e-01 -1.24147959e+00 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 35 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007731441 0.031127000 -0.006801439 0.007290100 -0.012660446 0.047553234 -0.017983648 -0.001471387 0.001883820 0.006813869 -0.009067544 0.001446422 -0.014532304 -0.017678905 -0.003541353 -0.014111478 -0.012845057 0.004991867 0.004177346 0.002366047 -0.045107963 0.007757082 0.003750765 -0.010814414 0.001351794 0.003146502 0.016340352 -0.006498908 0.000851368 0.002560990 0.007385812 0.004353778 -0.010300437 0.001645032 0.004294618 0.010976107 0.010121710 0.007966119 0.002260988 0.002389400 -0.004117312 -0.004872820 -0.003657792 -0.000929806 0.004813738 -0.001424292 0.003670584 -0.003211006 -0.000801560 0.000049992 -0.006458431 -0.001921936 -0.003779798 -0.006267294 -0.006065676 -0.002936942 0.002502287 -0.001329979 -0.007322919 0.000316456 -0.003270489 0.002878865 -0.003719113 0.004007232 0.000250920 0.002946029 0.004434892 0.001975085 -0.004835988 0.001112281 0.002116004 0.006156892 0.005380070 0.004012467 0.001181075 0.047553234 0.010655443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.953222522341 -530.953330231490 -0.000107709149 -530.953329963298 0.000000268193 -530.953330392376 -0.000000429078 -530.953330720852 -0.000000328476 -530.953330768213 -0.000000047361 -530.953330768566 -0.000000000354 -530.953330768665 -0.000000000099 -530.953330768666 -0.000000000001 -530.953330769 9 5.193919419894e+02 -2.649840076174e+03 8.897294528433e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080760. IVT= 92535 IEndB= 92535 NGot= 939524096 MDV= 866341467 LenX= 866341467 LenY= 866317001 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= 12090 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747894 -14.041071 -10.017327 -9.978695 -9.946945 -9.924755 -9.914401 -9.914104 -9.913786 -9.913282 -9.912066 -9.909356 -0.960812 -0.860011 -0.784666 -0.765828 -0.707669 -0.691111 -0.681734 -0.642066 -0.589431 -0.554475 -0.542858 -0.538868 -0.482244 -0.461041 -0.437726 -0.423729 -0.415492 -0.408150 -0.391320 -0.381364 -0.380596 -0.368235 -0.358625 -0.341123 -0.334819 -0.325682 -0.321241 -0.310796 -0.305902 -0.262953 -0.253636 -0.239009 -0.234225 -0.223861 -0.216241 -0.070368 -0.049004 -0.046330 -0.033603 0.029618 0.035733 0.048328 0.075032 0.088704 0.089172 0.102159 0.111501 0.122771 0.124554 0.130936 0.138819 0.142390 0.149735 0.157047 0.164004 0.171611 0.179132 0.182422 0.187353 0.211540 0.223247 0.238217 0.250363 0.259930 0.269015 0.271386 0.287033 0.289980 0.291196 0.298861 0.320060 0.331773 0.335553 0.347942 0.356881 0.364784 0.372178 0.385536 0.392768 0.396071 0.398151 0.400487 0.404788 0.414191 0.427214 0.444310 0.457012 0.459860 0.468366 0.478139 0.481524 0.500529 0.512188 0.538204 0.584608 0.598023 0.602310 0.618101 0.623931 0.651838 0.679342 0.704177 0.718129 0.770996 0.788836 0.808472 0.850256 0.884110 0.899228 0.913051 0.922156 0.950160 0.970194 0.980085 1.011553 1.029214 1.058877 1.078986 1.092575 1.102692 1.133167 1.149042 1.158238 1.175296 1.243314 1.279456 1.327331 1.437723 1.479019 1.680877 6.821704 22.299349 22.387844 22.521569 22.547751 22.556053 22.602339 22.612699 22.650452 22.673501 22.768476 31.472798 41.544163 29.117700 22.045286 15.957484 15.958926 15.957367 15.955603 15.955382 15.955526 15.955913 15.956324 15.954826 15.956614 2.436828 2.102137 1.489541 0.974226 1.525096 1.144494 1.605988 1.606010 1.495330 1.430729 1.553650 1.481029 1.133597 1.121759 1.306543 1.353827 1.205583 1.299964 1.214476 1.307615 1.192566 1.529609 1.471893 1.375130 1.436370 1.052356 1.141100 1.475835 1.368975 0.848461 0.784973 1.520968 1.147210 1.795111 2.040044 1.459607 1.463413 1.447399 2.016135 0.445095 0.347492 0.469140 1.495883 1.301488 1.247906 1.262361 1.050982 1.248727 1.130527 1.334566 1.208127 1.291759 1.136356 1.362023 1.060524 1.186125 1.326079 1.219525 1.336628 0.912691 1.319248 1.229588 1.177824 1.444592 1.445083 1.340729 1.673077 1.604006 1.406615 1.382559 1.657009 1.413486 1.960522 1.887980 1.850189 1.582545 1.694315 1.592629 1.685565 2.222171 2.018267 1.721900 1.975919 1.903776 2.090541 1.819362 1.511857 2.162483 1.468050 1.987845 1.802049 1.928920 2.490625 1.772040 2.112672 2.208692 2.181179 2.540101 2.736015 1.948108 2.317962 2.423795 2.493245 2.458373 2.535399 2.523009 2.947282 2.881750 2.919721 3.029321 2.855885 2.967578 3.004873 2.934549 2.918374 2.970659 2.710244 2.619663 2.604076 2.605848 2.678207 2.658962 2.682443 2.614126 2.703764 2.873374 2.727842 3.402890 3.015117 5.137630 3.217627 57.407758 57.407108 57.410398 57.404715 57.397294 57.389851 57.389318 57.386096 57.396036 57.381362 80.074106 105.844681 5.193919419894D+02 PT3747.600S Fri Sep 1 04:54:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O N C C C C C C C C C C H H H H H H H H H H H H 0.041141 -0.221149 -0.324389 -0.606512 0.523560 -0.638304 0.334769 -0.409108 -0.378657 -0.640883 -0.232529 -0.237300 -0.238832 0.225564 0.254427 0.313215 0.294349 0.232708 0.269405 0.231791 0.236814 0.272230 0.230056 0.233475 0.234158 0.00000 -9.92475 -9.91440 -9.91410 -9.91379 -9.91328 -9.91207 -9.90936 -0.96081 -0.86001 -0.78467 -0.76583 -0.70767 -0.69111 -0.68173 -0.64207 -0.58943 -0.55447 -0.54286 -0.53887 -0.48224 -0.46104 -0.43773 -0.42373 -0.41549 -0.40815 -0.39132 -0.38136 -0.38060 -0.36824 -0.35862 -0.34112 -0.33482 -0.32568 -0.32124 -0.31080 -0.30590 -0.26295 -0.25364 -0.23901 -0.23423 -0.22386 -0.21624 -0.07037 -0.04900 -0.04633 -0.03360 0.02962 0.03573 0.04833 0.07503 0.08870 0.08917 0.10216 0.11150 0.12277 0.12455 0.13094 0.13882 0.14239 0.14973 0.15705 0.16400 0.17161 0.17913 0.18242 0.18735 0.21154 0.22325 0.23822 0.25036 0.25993 0.26901 0.27139 0.28703 0.28998 0.29120 0.29886 0.32006 0.33177 0.33555 0.34794 0.35688 0.36478 0.37218 0.38554 0.39277 0.39607 0.39815 0.40049 0.40479 0.41419 0.42721 0.44431 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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 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 N 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|25 H 1S|2S 1.21465 0.76983 1.34404 1.12031 1.19187 0.56311 0.35818 0.41940 0.02369 0.02183 0.03049 1.13254 0.85917 0.97414 0.86417 1.26981 1.04181 1.05931 0.44416 0.27080 0.35270 1.15917 0.83114 0.82817 0.69585 0.97124 1.03254 1.10509 0.12662 0.23640 0.35701 1.17426 0.81419 0.72753 0.71156 0.80164 0.89435 0.96215 0.05660 0.13748 0.24602 1.17441 0.81402 0.75692 0.38498 0.88861 0.80142 0.89081 -0.12854 0.11167 -0.18632 1.17460 0.81391 0.73310 0.79840 0.92659 0.76831 0.82390 0.21927 0.13650 0.12761 1.17454 0.81414 0.79239 0.22185 0.87080 0.83914 0.77560 0.05505 0.03613 0.11017 1.17440 0.81407 0.75210 0.55408 0.89813 0.80559 0.90676 0.08554 0.22929 0.21913 1.17439 0.81404 0.75221 0.55702 0.91872 0.80223 0.89124 0.16785 0.17539 0.11004 1.17424 0.81435 0.72846 0.68500 0.93486 0.93335 0.84438 0.21066 0.20947 0.10137 1.17442 0.81416 0.75625 0.52011 0.91281 0.79527 0.89448 0.13642 0.16771 0.04503 1.17442 0.81414 0.75609 0.52249 0.89382 0.79898 0.91020 -0.01331 0.20329 0.16572 1.17443 0.81418 0.75617 0.53120 0.90950 0.80273 0.88863 0.10968 0.21077 0.04149 0.51334 0.25610 0.50297 0.23050 0.48441 0.19933 0.50775 0.18332 0.51593 0.25199 0.51489 0.24271 0.50331 0.23374 0.50878 0.24379 0.50795 0.25217 0.51587 0.25575 0.51583 0.25604 0.51562 0.25330 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 Br O N C C C C C C C C C C H H H H H H H H H H H H -0.057399 -0.268606 -0.343238 -0.525790 0.492015 -0.522191 0.310200 -0.439087 -0.363126 -0.636148 -0.216657 -0.225832 -0.238776 0.230563 0.266529 0.316264 0.308925 0.232087 0.242406 0.262947 0.247437 0.239878 0.228379 0.228134 0.231087 0.00000 6.43290805e-01 4.90027774e-01 -8.68409333e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6351 1.2455 -0.2207 2.0673 -81.5514 -95.2539 -82.7733 -0.3489 -4.7010 7.1860 4.9748 -8.7277 3.7529 -0.3489 -4.7010 7.1860 144.5862 -3.3618 92.3625 64.2229 8.4858 41.1659 59.0550 -4.0539 25.7254 -3.4765 -3830.1780 -697.7092 -737.7282 187.4206 -341.8445 48.2789 40.1157 -271.7295 48.2241 -865.6841 -812.1712 -223.8461 79.8658 -70.2141 38.7819 0 -530.9533308 5.554E-9 5.715E-6 3.6986392,-6.4888182,2.790179,-0.2593767,-3.4950648,5.34259 C01 [X(C10H12Br1N1O1)] 0.6432908 0.4900278 -0.0868409 @ 0.000001372 -0.000003287 0.000005324 -0.000005309 0.000000307 -0.000008507 0.000000507 -0.000001959 -0.000003396 -0.000007069 0.000005342 0.000000242 0.000002961 -0.000004606 0.000001431 -0.000000910 0.000015493 -0.000023551 0.000017173 0.000010124 0.000002947 -0.000008715 -0.000002150 0.000000865 0.000001670 0.000003075 0.000009315 0.000000320 -0.000002471 0.000006799 0.000005443 0.000001950 0.000011401 -0.000007403 -0.000006339 0.000005173 0.000004827 -0.000002890 -0.000002650 0.000002401 0.000002092 -0.000003503 0.000002491 -0.000001800 -0.000003274 -0.000004083 -0.000000641 -0.000001313 0.000001339 -0.000003447 -0.000002617 0.000004159 0.000002403 0.000001059 -0.000002386 -0.000003550 -0.000000528 -0.000003967 -0.000001568 -0.000009016 -0.000001058 0.000003260 -0.000002708 -0.000001679 -0.000000514 -0.000002405 0.000000633 -0.000002031 0.000004272 -0.000000545 -0.000003876 0.000004818 -0.000002170 -0.000002916 0.000009822 230.01709999999986 Gaussian 09 GINC-KIMIK2029 CBGUSER 000154349 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.01709999999986 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21572.inp" -scrdir="/scratch/" chk=000154349-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 000154349 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 79 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000124 0.000038 0.084790 0.034472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.909784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.7653090829 155 355 155 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 25 25 25 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 0 230.01709999999986 0.000000 4.224360 0.000000 3.154231 2.335830 0.000000 4.590697 2.879581 1.475321 0.000000 5.312588 4.005298 2.498922 1.525032 0.000000 2.069459 2.393936 2.514824 3.898472 4.847810 0.000000 3.045018 1.273657 1.369119 2.491948 3.585338 1.540049 0.000000 6.241002 5.319342 3.630517 2.554943 1.415978 6.077213 4.856434 0.000000 5.532632 4.156929 3.065817 2.555200 1.418877 4.917584 3.824485 2.442742 0.000000 2.947681 3.020741 3.550072 4.817173 5.468754 1.535432 2.549543 6.789666 5.128923 0.000000 7.209173 6.455349 4.817235 3.857657 2.458695 7.137011 5.999271 1.414476 2.824371 7.656567 0.000000 6.600656 5.532368 4.402910 3.854526 2.457159 6.174467 5.194567 2.822024 1.411264 6.225826 2.445713 0.000000 7.369921 6.547496 5.132335 4.367766 2.842863 7.181369 6.142368 2.449252 2.450293 7.415412 1.413051 1.415731 0.000000 4.931786 3.588424 2.117920 1.106741 2.168535 4.493063 3.177814 2.629692 3.463123 5.620146 4.042044 4.625384 4.859207 0.000000 5.170145 2.361960 2.069296 1.106080 2.183021 4.044049 2.507560 3.264752 2.894874 4.849161 4.482869 4.217960 4.868005 1.786840 0.000000 2.552214 3.231505 1.024184 2.167148 2.835151 2.654737 2.065096 3.743189 3.393368 3.708317 4.838328 4.568691 5.183597 2.561116 3.000912 0.000000 2.544070 2.661802 3.225211 4.514569 5.660425 1.101719 2.149578 6.855454 5.861688 2.190879 8.006952 7.169645 8.146271 4.949164 4.537422 3.425647 0.000000 6.439923 5.632777 3.884042 2.757613 2.178321 6.387238 5.156466 1.097415 3.438182 7.299479 2.178755 3.919435 3.441865 2.366328 3.493775 3.956881 7.043922 0.000000 5.162634 3.478262 2.888620 2.753019 2.178209 4.255678 3.260961 3.435702 1.096693 4.251781 3.921052 2.178480 3.444306 3.820682 2.848397 3.348678 5.207717 4.343095 0.000000 3.942436 2.695147 3.915358 4.977692 5.673579 2.153775 2.725908 7.061748 5.265369 1.105270 7.937474 6.386779 7.648686 5.836319 4.761471 4.324531 2.548143 7.598173 4.281885 0.000000 3.089731 3.992593 4.482979 5.826231 6.490563 2.184699 3.505902 7.773273 6.152107 1.101917 8.623237 7.190714 8.368859 6.563136 5.901372 4.496744 2.501457 8.254983 5.291542 1.796899 0.000000 3.129669 3.453803 3.525545 4.708503 5.053853 2.192777 2.859912 6.342429 4.506941 1.103215 7.047601 5.449082 6.665467 5.605008 4.859144 3.574056 3.109778 6.974670 3.638477 1.794993 1.792093 0.000000 8.032362 7.443398 5.729868 4.732312 3.448748 8.098202 6.967625 2.178668 3.920098 8.685354 1.095734 3.440280 2.179054 4.721129 5.377303 5.682575 8.939229 2.505741 5.016777 8.998205 9.633111 8.083338 0.000000 7.046355 5.980479 5.106357 4.729701 3.448123 6.546781 5.707410 3.917822 2.175811 6.339061 3.439105 1.095804 2.180235 5.594279 4.982989 5.274927 7.575135 5.015235 2.507118 6.444396 7.252209 5.466348 4.346703 0.000000 8.287545 7.584343 6.196785 5.463430 3.938540 8.167145 7.185284 3.443089 3.443254 8.304492 2.180168 2.182607 1.095677 5.934336 5.942171 6.200109 9.159750 4.347553 4.349686 8.541274 9.225153 7.484471 2.512389 2.513160 0.000000 C10H12BrNO 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 0 230.01709999999986 1.0109372 0.2537826 0.2370812 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= 5151 NPrTT= 25719 LenC2= 4813 LenP2D= 16372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.00D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -530.702263323072 -530.332247482644 0.370015840428 -530.765967759949 -0.433720277304 -530.946546668452 -0.180578908503 -530.950631237944 -0.004084569492 -530.953079811790 -0.002448573846 -530.953184323182 -0.000104511392 -530.953290391277 -0.000106068095 -530.953321932115 -0.000031540838 -530.953327914519 -0.000005982404 -530.953328677030 -0.000000762511 -530.953328722458 -0.000000045428 -530.953328725982 -0.000000003524 -530.953328726876 -0.000000000894 -530.953328726943 -0.000000000066 -530.953328726939 0.000000000004 -530.953328727 16 5.193919006564e+02 -2.649839844008e+03 8.897293055413e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081016. IVT= 92791 IEndB= 92791 NGot= 939524096 MDV= 866341211 LenX= 866341211 LenY= 866316745 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523687 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74995765. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 6.51D-15 1.28D-09 XBig12= 2.27D+02 6.49D+00. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.51D-15 1.28D-09 XBig12= 1.20D+02 2.27D+00. 75 vectors produced by pass 2 Test12= 6.51D-15 1.28D-09 XBig12= 4.31D-01 9.64D-02. 75 vectors produced by pass 3 Test12= 6.51D-15 1.28D-09 XBig12= 1.21D-04 1.25D-03. 48 vectors produced by pass 4 Test12= 6.51D-15 1.28D-09 XBig12= 1.25D-08 1.63D-05. 4 vectors produced by pass 5 Test12= 6.51D-15 1.28D-09 XBig12= 1.80D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 6.51D-15 1.28D-09 XBig12= 3.98D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.226 16.998 123.091 -0.141 8.783 113.640 232.939 42.196 262.069 -3.859 22.319 210.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.100S Fri Sep 1 04:59:19 2017 -18.74790 -14.04106 -10.01733 -9.97869 -9.94695 -9.92475 -9.91441 -9.91411 -9.91379 -9.91329 -9.91207 -9.90935 -0.96081 -0.86001 -0.78468 -0.76583 -0.70767 -0.69111 -0.68173 -0.64207 -0.58943 -0.55447 -0.54286 -0.53887 -0.48225 -0.46105 -0.43773 -0.42373 -0.41549 -0.40815 -0.39132 -0.38136 -0.38059 -0.36824 -0.35863 -0.34112 -0.33482 -0.32568 -0.32124 -0.31080 -0.30590 -0.26295 -0.25363 -0.23901 -0.23423 -0.22386 -0.21624 -0.07037 -0.04901 -0.04633 -0.03361 0.02963 0.03575 0.04835 0.07504 0.08870 0.08916 0.10216 0.11150 0.12277 0.12454 0.13093 0.13883 0.14239 0.14973 0.15705 0.16401 0.17160 0.17913 0.18242 0.18736 0.21151 0.22324 0.23822 0.25038 0.25992 0.26900 0.27137 0.28704 0.28996 0.29119 0.29887 0.32006 0.33176 0.33553 0.34795 0.35687 0.36480 0.37218 0.38554 0.39274 0.39606 0.39814 0.40048 0.40478 0.41418 0.42722 0.44434 0.45706 0.45986 0.46835 0.47817 0.48153 0.50054 0.51219 0.53823 0.58462 0.59804 0.60232 0.61812 0.62395 0.65191 0.67936 0.70420 0.71812 0.77101 0.78884 0.80847 0.85026 0.88411 0.89923 0.91305 0.92215 0.95016 0.97018 0.98008 1.01157 1.02923 1.05888 1.07898 1.09257 1.10268 1.13316 1.14904 1.15822 1.17530 1.24331 1.27946 1.32733 1.43774 1.47905 1.68090 6.82172 22.29934 22.38784 22.52156 22.54775 22.55605 22.60234 22.61270 22.65045 22.67350 22.76847 31.47280 41.54416 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 Br O N C C C C C C C C C C H H H H H H H H H H H H -0.057393 -0.268585 -0.343207 -0.525812 0.491928 -0.522107 0.310116 -0.439124 -0.363015 -0.636130 -0.216625 -0.225878 -0.238789 0.230560 0.266555 0.316251 0.308920 0.232126 0.242353 0.262941 0.247432 0.239860 0.228382 0.228143 0.231096 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 N C C C C C C C C C C -0.057393 -0.268585 -0.026956 -0.028697 0.491928 -0.213187 0.310116 -0.206998 -0.120662 0.114103 0.011756 0.002265 -0.007692 0.00000 -5.54816684e-01 -5.60203347e-01 1.99702834e-01 1.55226059e+02 1.69975395e+01 1.23091240e+02 -1.41124168e-01 8.78347700e+00 1.13639946e+02 -8.9976 -4.3355 -0.0008 -0.0007 -0.0006 2.7306 11.1239 24.5866 40.8350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2385 24.5640 40.7723 42.1028 126.8563 168.2949 220.4311 244.7491 262.9280 286.9462 296.5703 316.5695 379.2065 403.4705 471.2237 561.4811 594.2617 610.2154 618.1614 676.6440 704.6301 706.2207 756.3225 803.9480 853.4670 855.1647 918.1523 963.6821 978.1151 990.4170 996.4292 1003.3723 1026.4599 1039.4590 1066.2852 1085.3966 1101.7050 1173.2584 1187.7111 1190.0124 1214.6833 1231.0385 1251.1097 1284.0244 1321.8332 1353.5431 1385.8927 1387.1664 1442.0979 1463.2127 1471.0532 1472.1400 1486.2496 1503.8059 1594.7543 1597.9598 1615.4128 2992.8412 2996.1144 3051.1094 3082.2978 3097.7752 3115.9636 3117.1133 3123.6483 3135.9136 3147.4055 3164.8329 3504.6005 4.1826 4.8833 5.7946 4.8700 6.2095 3.8316 6.0035 1.3365 2.3295 2.9908 4.3258 4.4818 3.2415 2.7997 3.4507 4.7302 3.4056 3.8394 6.0331 1.2069 3.4834 2.0507 1.8601 3.7806 2.3159 1.4113 1.3997 1.8196 1.3956 6.0604 1.3656 1.7731 2.2076 2.3820 2.0232 1.6859 2.5355 1.0545 1.1130 1.2339 2.5393 1.3110 1.8077 1.3684 1.3115 1.4071 1.9491 2.0068 2.1507 1.0468 1.1784 1.0600 2.0063 1.9328 7.0151 7.2626 6.0464 1.0601 1.0352 1.1018 1.0890 1.0970 1.1006 1.0874 1.0864 1.0912 1.0961 1.1015 1.0780 0.0002 0.0017 0.0057 0.0051 0.0589 0.0639 0.1719 0.0472 0.0949 0.1451 0.2242 0.2646 0.2746 0.2685 0.4515 0.8786 0.7086 0.8423 1.3583 0.3256 1.0190 0.6026 0.6269 1.4397 0.9939 0.6081 0.6952 0.9956 0.7867 3.5026 0.7988 1.0517 1.3704 1.5164 1.3553 1.1702 1.8132 0.8553 0.9250 1.0295 2.2074 1.1706 1.6671 1.3292 1.3502 1.5189 2.2057 2.2752 2.6352 1.3204 1.5024 1.3535 2.6111 2.5752 10.5116 10.9263 9.2964 5.5944 5.4751 6.0434 6.0958 6.2023 6.2961 6.2252 6.2456 6.3224 6.3974 6.5005 7.8006 0.0379 0.4164 2.3193 7.3422 3.0114 1.7059 7.6259 1.2472 4.1545 1.4590 2.7624 8.3076 16.8449 0.4918 14.7260 7.0138 2.1905 80.6915 0.2349 112.6916 9.4393 47.7872 43.7511 5.5325 4.3046 1.7975 2.6755 19.3803 0.0373 0.0789 2.4355 6.2712 10.0197 3.7674 36.9095 22.7681 6.0766 0.0733 1.9533 42.2981 1.7682 17.4034 49.4771 2.1350 8.1153 7.7467 15.2687 7.3590 20.0815 17.6240 32.7258 3.7602 2.2617 252.4620 79.1277 135.6754 4.1287 35.0868 7.7656 9.5143 0.3271 9.9953 20.0860 8.7365 2.3735 11.2371 39.1944 20.9588 49.1632 35 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.00 0.06 0.07 0.02 -0.11 -0.01 0.04 0.03 -0.01 0.05 0.04 0.00 0.00 0.02 0.04 0.01 -0.08 0.03 0.02 -0.05 -0.07 0.14 -0.06 0.06 -0.19 0.07 0.13 0.11 -0.12 -0.08 0.10 -0.08 0.06 -0.23 0.05 -0.01 -0.08 -0.03 -0.01 0.10 0.02 -0.02 0.05 0.09 -0.03 0.04 0.06 0.03 -0.07 -0.15 -0.12 0.28 -0.10 0.12 -0.31 0.14 0.17 0.12 -0.20 0.14 0.11 -0.16 0.15 0.19 -0.05 -0.13 0.22 -0.14 0.11 -0.38 0.09 -0.01 -0.11 -0.05 0.11 0.03 -0.02 -0.05 -0.07 -0.07 0.00 -0.09 0.03 0.00 -0.15 -0.02 -0.02 -0.06 0.00 -0.04 0.01 0.06 -0.03 -0.06 -0.01 -0.14 0.10 -0.01 0.06 -0.13 0.02 -0.17 -0.05 0.10 -0.17 0.20 -0.01 0.03 -0.02 0.03 -0.09 0.14 0.01 0.02 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