Gaussian 09 GINC-KIMIK2075 CBGUSER 000126896 EM64L-G09RevD.01 7-Jul-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 278.02519999999987 0 1 AuxInfo=1/0/N:13,10,16,12,15,11,14,1,6,7,9,8,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.2,13.2,14.2,16.1/rA:26BrO1NN2N2NNNN2C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;;;;s4;s2s3s10;s5s6s10;s3;s3s8s9;s5s7;s1s4s15;s13;s13;s13;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-720.inp" -scrdir="/scratch/" chk=000126896.chk nprocshared=4 mem=3GB #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 000126896 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 79 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 15 16 11 11 13 14 10 16 12 15 12 20 21 15 22 23 14 24 25 14 26 11 12 17 18 19 16 1.9026 1.2309 1.4186 1.4624 1.4241 1.3377 1.3479 1.3477 1.3478 1.4132 1.0127 1.0123 1.4124 1.0163 1.0162 1.3753 1.0145 1.0128 1.303 1.0258 1.4785 1.3648 1.0918 1.0941 1.0943 1.3775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 10 12 12 12 20 15 15 22 14 14 24 14 4 4 11 2 2 3 5 5 6 3 3 3 17 17 18 3 3 8 5 5 7 1 1 4 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 13 14 14 16 15 20 21 21 22 23 23 24 25 25 26 11 12 12 3 10 10 6 10 10 17 18 19 18 19 19 8 9 9 7 16 16 4 15 15 121.0307 121.0306 117.9388 115.1413 116.0644 116.7358 118.7461 117.6909 113.6876 113.692 111.152 120.8953 122.6204 116.4841 108.7873 114.2583 123.7321 122.0096 124.7069 117.1503 118.1426 118.7329 121.1295 120.1376 113.4979 109.4475 108.5341 108.0849 108.5654 108.608 119.9243 119.7338 120.3321 117.8979 121.972 120.1301 116.1448 121.8946 121.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 11 11 11 14 14 14 11 11 13 13 16 16 10 10 15 15 12 12 20 20 21 21 22 22 23 23 24 24 25 25 26 26 4 4 12 12 4 4 11 11 5 5 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 13 13 14 14 14 14 10 10 16 16 12 12 15 15 12 12 12 12 15 15 15 15 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 2 10 2 10 17 18 19 17 18 19 8 9 8 9 11 12 1 15 6 10 7 16 5 10 5 10 5 16 5 16 3 9 3 9 3 8 2 3 2 3 5 6 5 6 1 4 1 4 179.9961 -0.1295 -0.0012 179.8732 172.2643 51.4346 -66.9433 -7.7384 -128.5681 113.054 -1.1318 -179.9968 178.8709 0.0058 179.9921 0.0185 179.993 -0.0166 -179.9896 -0.016 -179.9926 0.0177 -0.1744 179.8517 150.2587 -29.7152 115.7575 -64.2525 -115.7204 64.2695 -179.4218 -0.5636 0.4748 179.3329 179.4424 0.582 89.9079 -89.976 -90.1179 89.9981 -0.0022 179.971 -179.9739 -0.0006 179.9886 -0.0013 -0.0009 -179.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 156 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 26 26 26 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= 6670 NPrTT= 34021 LenC2= 6149 LenP2D= 20711. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 8.98D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00836 0.01270 0.01340 0.01409 0.01481 0.01610 0.01631 0.01972 0.02010 0.02025 0.02185 0.02344 0.02433 0.02448 0.02722 0.02964 0.03320 0.03429 0.04663 0.06400 0.07653 0.07898 0.14258 0.15482 0.15766 0.15925 0.16026 0.16056 0.16067 0.16243 0.16376 0.16568 0.17221 0.22167 0.24169 0.24902 0.25041 0.25079 0.25180 0.25212 0.25364 0.25835 0.27598 0.33242 0.34083 0.34460 0.34839 0.35463 0.38764 0.39068 0.41591 0.43192 0.43494 0.44874 0.44899 0.44949 0.45237 0.45430 0.45928 0.47637 0.48893 0.49752 0.50917 0.54940 0.56310 0.56802 0.64028 0.67526 0.85412 0.88182 1.16967 RFO step: Lambda=-2.40465332D-07. 1 2 3 0.00166381 0.00000173 0.00000000 0.00000075 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 3.77572 2.46149 2.63787 2.81966 2.76236 2.58690 2.47511 2.59757 2.56666 2.57479 1.92451 1.94759 2.58588 1.92393 1.92417 2.61539 1.92027 1.94798 2.48746 1.95632 2.80987 2.76281 2.07728 2.07747 2.07869 2.72956 2.13137 2.15100 2.00029 2.13005 2.09072 2.06871 2.03043 2.17944 2.07138 2.10198 2.10977 2.06826 2.06764 2.14481 1.97395 2.13258 2.03935 2.10927 2.12023 2.04145 2.12148 2.03299 2.10798 2.14222 1.85367 1.93991 1.91416 1.91051 1.94590 1.89985 2.02964 2.03223 2.22110 2.06828 2.06829 2.14662 2.07514 2.08117 2.12680 2.89796 -0.23669 -0.20697 2.94157 -2.81147 1.39512 -0.70653 0.29639 -1.78020 2.40134 -0.00578 -3.12646 -3.11322 0.04929 -3.12034 -0.04584 3.13551 -0.01953 3.08840 -0.05312 3.13057 -0.01291 0.00891 -3.13276 -3.03480 0.10672 -0.00224 3.14133 3.12850 -0.01111 -3.07703 0.04103 0.13801 -3.02712 -3.12673 0.03843 2.84419 -0.30405 -0.22767 2.90728 0.08330 -3.05822 -3.12444 0.01724 -3.10333 0.05175 0.03628 -3.09182 -0.00003 0.00013 -0.00004 0.00010 0.00001 -0.00008 0.00000 0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00006 -0.00001 -0.00002 -0.00007 -0.00013 0.00000 -0.00002 0.00000 -0.00007 -0.00005 0.00007 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00006 0.00005 0.00000 0.00006 0.00005 -0.00011 0.00006 -0.00008 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00012 0.00006 -0.00010 0.00005 0.00003 0.00002 0.00006 0.00002 -0.00005 0.00005 0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00008 0.00005 0.00001 -0.00001 -0.00002 -0.00005 -0.00004 0.00002 0.00002 -0.00006 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00002 -0.00001 0.00003 -0.00009 0.00006 0.00005 0.00005 0.00003 -0.00006 -0.00008 -0.00004 0.00011 -0.00004 -0.00005 0.00009 -0.00011 -0.00008 0.00007 0.00020 -0.00006 -0.00001 0.00002 0.00004 -0.00005 -0.00003 0.00000 0.00003 -0.00008 0.00006 0.00002 0.00028 0.00117 0.00033 0.00122 -0.00116 -0.00128 -0.00126 -0.00120 -0.00132 -0.00130 0.00031 0.00006 0.00036 0.00011 -0.00054 -0.00012 -0.00028 -0.00018 0.00030 -0.00013 0.00032 -0.00016 -0.00019 0.00024 -0.00004 0.00040 0.00041 0.00091 0.00037 0.00088 -0.00039 -0.00011 -0.00046 -0.00018 -0.00009 -0.00037 0.00052 -0.00033 0.00008 -0.00077 0.00028 -0.00018 0.00069 0.00024 0.00043 0.00033 -0.00008 -0.00018 -0.00021 0.00008 -0.00007 0.00021 -0.00020 -0.00009 0.00010 0.00001 0.00000 -0.00003 0.00000 -0.00008 0.00012 0.00001 -0.00004 0.00003 -0.00003 0.00008 0.00000 -0.00003 -0.00017 -0.00025 0.00001 -0.00005 0.00000 -0.00009 -0.00012 0.00015 0.00000 -0.00019 -0.00004 0.00006 0.00014 -0.00022 -0.00018 0.00018 -0.00001 0.00003 -0.00024 0.00019 -0.00007 0.00001 0.00025 -0.00023 0.00022 -0.00011 -0.00011 0.00010 -0.00008 -0.00003 0.00017 -0.00003 -0.00028 0.00004 -0.00008 0.00017 -0.00009 -0.00008 0.00016 -0.00004 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00018 0.00044 -0.00108 -0.00045 0.00085 0.00071 0.00070 0.00168 0.00154 0.00153 0.00094 0.00120 0.00011 0.00037 -0.00024 0.00021 -0.00024 -0.00037 -0.00046 0.00019 -0.00084 -0.00032 0.00023 -0.00043 0.00050 -0.00016 0.00063 0.00009 0.00000 -0.00054 0.00021 -0.00008 0.00049 0.00020 -0.00046 -0.00016 -0.00119 -0.00178 -0.00168 -0.00227 -0.00012 0.00057 0.00034 0.00103 0.00029 0.00042 0.00083 0.00096 -0.00033 0.00014 -0.00017 0.00026 -0.00017 -0.00007 0.00016 0.00002 -0.00005 0.00002 0.00004 -0.00008 0.00012 -0.00001 -0.00006 0.00001 -0.00005 0.00012 0.00004 -0.00003 -0.00009 -0.00020 0.00002 -0.00006 -0.00001 -0.00014 -0.00016 0.00017 0.00002 -0.00025 -0.00001 0.00006 0.00017 -0.00026 -0.00019 0.00020 -0.00001 0.00006 -0.00033 0.00025 -0.00002 0.00006 0.00027 -0.00029 0.00014 -0.00015 0.00000 0.00006 -0.00013 0.00006 0.00006 -0.00012 -0.00021 0.00024 -0.00014 0.00016 -0.00007 -0.00004 0.00011 -0.00007 0.00005 0.00003 -0.00012 0.00009 0.00003 0.00010 0.00162 -0.00074 0.00077 -0.00031 -0.00057 -0.00055 0.00048 0.00021 0.00023 0.00125 0.00127 0.00047 0.00048 -0.00078 0.00009 -0.00052 -0.00055 -0.00016 0.00006 -0.00052 -0.00048 0.00004 -0.00019 0.00046 0.00023 0.00104 0.00100 0.00038 0.00034 -0.00018 -0.00020 0.00004 0.00002 -0.00055 -0.00053 -0.00067 -0.00211 -0.00160 -0.00305 0.00016 0.00039 0.00104 0.00127 0.00072 0.00075 0.00076 0.00079 3.77539 2.46163 2.63770 2.81992 2.76219 2.58683 2.47527 2.59759 2.56661 2.57481 1.92454 1.94751 2.58600 1.92392 1.92411 2.61540 1.92022 1.94810 2.48750 1.95629 2.80978 2.76261 2.07730 2.07741 2.07867 2.72942 2.13120 2.15118 2.00031 2.12980 2.09071 2.06877 2.03060 2.17918 2.07119 2.10218 2.10976 2.06832 2.06730 2.14506 1.97393 2.13264 2.03962 2.10899 2.12038 2.04130 2.12148 2.03305 2.10785 2.14228 1.85372 1.93979 1.91396 1.91075 1.94576 1.90000 2.02957 2.03219 2.22120 2.06820 2.06833 2.14665 2.07502 2.08125 2.12683 2.89806 -0.23507 -0.20771 2.94234 -2.81178 1.39455 -0.70708 0.29687 -1.77999 2.40157 -0.00453 -3.12519 -3.11275 0.04977 -3.12112 -0.04574 3.13499 -0.02008 3.08825 -0.05305 3.13006 -0.01339 0.00894 -3.13295 -3.03434 0.10695 -0.00120 -3.14086 3.12888 -0.01078 -3.07722 0.04083 0.13804 -3.02710 -3.12728 0.03789 2.84353 -0.30616 -0.22927 2.90423 0.08345 -3.05783 -3.12340 0.01851 -3.10262 0.05250 0.03704 -3.09103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000034 0.005736 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.954789e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 15 16 11 11 13 14 10 16 12 15 12 20 21 15 22 23 14 24 25 14 26 11 12 17 18 19 16 1.998 1.3026 1.3959 1.4921 1.4618 1.3689 1.3098 1.3746 1.3582 1.3625 1.0184 1.0306 1.3684 1.0181 1.0182 1.384 1.0162 1.0308 1.3163 1.0352 1.4869 1.462 1.0993 1.0993 1.1 1.4444 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 13 10 12 12 12 20 15 15 22 14 14 24 14 4 4 11 2 2 3 5 5 6 3 3 3 17 17 18 3 3 8 5 5 7 1 1 4 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 13 14 14 16 15 20 21 21 22 23 23 24 25 25 26 11 12 12 3 10 10 6 10 10 17 18 19 18 19 19 8 9 9 7 16 16 4 15 15 122.1183 123.2435 114.6083 122.0429 119.7894 118.5283 116.3353 124.8727 118.6815 120.4345 120.881 118.5026 118.4668 122.8883 113.0992 122.1879 116.8461 120.8525 121.4804 116.9665 121.552 116.4816 120.7782 122.7401 106.2072 111.1485 109.6736 109.464 111.492 108.8531 116.2896 116.4384 127.2594 118.5035 118.5041 122.9923 118.897 119.242 121.8566 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 11 11 11 14 14 14 11 11 13 13 16 16 10 10 15 15 12 12 20 20 21 21 22 22 23 23 24 24 25 25 26 26 4 4 12 12 4 4 11 11 5 5 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 15 15 15 11 11 11 11 13 13 13 13 13 13 14 14 14 14 10 10 16 16 12 12 15 15 12 12 12 12 15 15 15 15 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 2 10 2 10 17 18 19 17 18 19 8 9 8 9 11 12 1 15 6 10 7 16 5 10 5 10 5 16 5 16 3 9 3 9 3 8 2 3 2 3 5 6 5 6 1 4 1 166.0406 -13.5612 -11.8586 168.5396 -161.0855 79.9344 -40.4811 16.982 -101.9981 137.5865 -0.3312 -179.1328 -178.3742 2.8242 -178.7822 -2.6263 179.6514 -1.1191 176.9525 -3.0433 179.3687 -0.7395 0.5103 -179.494 -173.8811 6.1146 -0.1286 -180.0152 179.2499 -0.6368 -176.301 2.3507 7.9073 -173.441 -179.1483 2.2017 162.9603 -17.4206 -13.0444 166.5747 4.7725 -175.2231 -179.017 0.9875 -177.8079 2.9651 2.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.02519999999987 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2.559998 2.417508 5.129389 6.579234 5.167576 8.468706 0.000000 7.254952 4.191656 2.362807 5.116390 7.331808 6.566060 8.754600 2.419510 0.000000 4.180352 2.379951 2.516280 1.368930 2.466515 2.479647 4.167174 4.313316 4.870457 0.000000 5.351003 1.302563 1.395901 2.500701 3.822516 2.964390 5.653752 2.840948 3.662957 1.486920 0.000000 4.729003 2.842187 3.833877 2.412284 1.374575 1.362519 3.605057 5.247985 6.185722 1.462018 2.564783 0.000000 4.753809 3.713392 1.492101 2.782165 5.255709 5.222263 6.319657 3.743556 2.675822 2.982277 2.527776 4.400122 0.000000 6.867507 2.889666 1.461776 4.390414 6.307793 5.335668 7.942948 1.384003 1.316309 3.871571 2.514461 5.078775 2.485888 0.000000 2.982962 4.994614 5.173283 2.408088 1.358220 3.578686 1.368390 7.101170 7.449078 2.799310 4.285851 2.364168 5.098805 6.594540 0.000000 1.998025 4.709192 4.273092 1.309773 2.409061 4.092374 2.472122 6.413491 6.391958 2.343508 3.710253 2.731549 3.946486 5.699865 1.444420 0.000000 5.625915 4.397097 2.085742 3.873332 6.322600 6.153938 7.366925 3.817434 2.106492 4.034287 3.366029 5.429233 1.099252 2.448210 6.171006 5.001217 0.000000 4.080823 4.230562 2.149084 2.544917 5.279141 5.566321 6.055307 4.317505 3.204028 3.143401 2.991129 4.585884 1.099349 3.101810 4.907572 3.591378 1.795070 0.000000 4.385842 3.920496 2.131074 2.524829 4.759484 4.947611 5.721385 4.455367 3.604504 2.785487 2.718746 4.049327 1.099993 3.313338 4.564052 3.515731 1.817787 1.788880 0.000000 6.611467 3.561344 5.357979 4.465289 2.484627 1.018406 4.699976 6.107835 7.576906 3.388353 3.982378 2.054026 6.196480 6.339821 3.839426 4.649255 7.137657 6.517949 5.852280 0.000000 6.629811 1.804858 3.892342 3.972327 3.247253 1.030621 5.577920 4.311691 5.944941 2.630771 2.552190 2.040721 4.999421 4.664804 4.393969 4.655457 5.831545 5.441896 4.883609 1.816466 0.000000 4.234785 6.721598 7.187948 4.465953 2.523124 4.726017 1.018098 9.010440 9.489794 4.742880 6.203894 3.893477 7.122447 8.598222 2.060649 3.379049 8.177001 6.936244 6.497779 4.535250 5.711242 0.000000 2.729027 7.041731 6.936282 3.991528 3.271654 5.589864 1.018229 9.018001 9.071323 4.762375 6.234661 4.436339 6.551240 8.374359 2.078672 2.691478 7.558390 6.164620 5.960590 5.687746 6.453160 1.771287 0.000000 8.720393 3.492458 3.344080 6.109377 7.575506 6.083612 9.472345 1.016161 2.670616 5.324071 3.855933 6.238064 4.552532 2.071299 8.105957 7.397945 4.446951 5.097976 5.325815 6.990827 5.178686 10.012672 10.013512 0.000000 7.667347 1.738883 2.559399 4.875092 5.919438 4.296485 7.954246 1.030828 3.308494 3.852810 2.433132 4.558117 4.031638 2.082814 6.595616 6.095806 4.337708 4.605482 4.573383 5.193606 3.381847 8.406280 8.590754 1.797990 0.000000 8.261505 4.787302 3.277953 6.102902 8.233409 7.288833 9.736975 2.565018 1.035240 5.776173 4.474457 7.034261 3.710482 1.968153 8.417038 7.388801 3.079720 4.204992 4.618877 8.285538 6.574589 10.451288 10.074993 2.399853 3.574990 0.000000 0.6363165 0.2318768 0.1726321 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= 176 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6670 NPrTT= 34021 LenC2= 6100 LenP2D= 20435. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 1.14D-03 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -743.318436065050 -742.780776224805 0.537659840245 -743.378639937450 -0.597863712645 -743.593920009905 -0.215280072455 -743.603395562492 -0.009475552587 -743.651415448589 -0.048019886097 -743.653823922140 -0.002408473551 -743.654136385764 -0.000312463624 -743.654178648167 -0.000042262402 -743.654187972390 -0.000009324223 -743.654188441413 -0.000000469023 -743.654188571160 -0.000000129747 -743.654188598556 -0.000000027396 -743.654188605859 -0.000000007303 -743.654188607112 -0.000000001253 -743.654188607138 -0.000000000026 -743.654188607172 -0.000000000035 -743.654188607 17 7.325031042835e+02 -3.891776454024e+03 1.335172151959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 402653184 MDV= 266878972 LenX= 266878972 LenY= 266845770 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.83638576e-01 5.88830961e-01 -3.24020706e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011128289 -0.019415616 0.000988210 -0.018828908 0.006167193 0.052745626 0.000133323 0.002872968 0.022613700 0.010165457 -0.009716870 -0.002986233 0.005080908 0.010274474 -0.000524296 0.016044972 -0.017408992 -0.003572842 0.010520306 0.005546902 -0.004032841 0.004677503 0.004977399 0.022719979 0.004290413 -0.001571245 -0.026009636 -0.031984085 -0.041727188 -0.002391975 -0.006492714 -0.006175841 -0.042781524 -0.006655609 0.065937029 -0.010670862 0.014627102 0.000789040 -0.005992185 -0.016690644 -0.004729534 0.004548257 0.033623312 0.020769274 -0.007198606 -0.031327199 -0.022389712 0.012414704 -0.009746328 0.000173852 0.005419163 0.004544207 -0.004174780 -0.000681805 0.003092020 0.005504337 -0.007044402 0.003950457 0.004731169 -0.001572251 -0.007309207 0.001424065 0.003759465 0.006164493 0.001282661 0.005773517 0.003839393 -0.001022846 -0.007723645 -0.002609944 -0.001319294 -0.006924840 0.010331719 0.001276702 0.004082760 -0.010569238 -0.002075146 -0.004957439 0.065937029 0.016159294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.727363489490 -743.727421048576 -0.000057559086 -743.727416146349 0.000004902227 -743.727422051994 -0.000005905645 -743.727422153767 -0.000000101773 -743.727422177764 -0.000000023997 -743.727422179936 -0.000000002172 -743.727422180122 -0.000000000186 -743.727422180197 -0.000000000075 -743.727422180220 -0.000000000024 -743.727422180 10 7.315457160204e+02 -3.857709978982e+03 1.319249121390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 402653184 MDV= 266878972 LenX= 266878972 LenY= 266845770 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755244 -14.053286 -14.041989 -14.034367 -14.019667 -14.017221 -13.999115 -13.957864 -10.023240 -10.017834 -10.007172 -10.005669 -9.992506 -9.963683 -9.904124 -0.966579 -0.938589 -0.892268 -0.880885 -0.871279 -0.826557 -0.812530 -0.770048 -0.755991 -0.699645 -0.639803 -0.631992 -0.607720 -0.589423 -0.541815 -0.518832 -0.512178 -0.488752 -0.480059 -0.469529 -0.456373 -0.443191 -0.426464 -0.423741 -0.410672 -0.404670 -0.390140 -0.361946 -0.352940 -0.347090 -0.336003 -0.331480 -0.316457 -0.274052 -0.266780 -0.253434 -0.239564 -0.233792 -0.226779 -0.223607 -0.204491 -0.199049 -0.189909 -0.097077 -0.059674 -0.059265 -0.017138 0.026589 0.029478 0.047533 0.050782 0.060981 0.068220 0.082222 0.086728 0.094972 0.106513 0.115486 0.128601 0.143788 0.150534 0.156396 0.174910 0.175727 0.189236 0.193720 0.200697 0.225973 0.228052 0.236685 0.242367 0.245341 0.264854 0.273284 0.294565 0.305885 0.309959 0.313034 0.323108 0.333175 0.341256 0.342317 0.346156 0.355948 0.360760 0.371302 0.383943 0.387094 0.391142 0.402037 0.417956 0.424727 0.432242 0.438673 0.450714 0.458050 0.467820 0.475473 0.485326 0.486851 0.504235 0.518313 0.521261 0.527694 0.545439 0.548291 0.561399 0.569657 0.588405 0.598998 0.656210 0.663999 0.700463 0.709085 0.722965 0.734364 0.756594 0.766138 0.778640 0.794699 0.809432 0.825208 0.866391 0.877078 0.910096 0.926453 0.931599 0.969036 0.975183 0.987200 1.017347 1.026464 1.057755 1.069504 1.090553 1.114234 1.122639 1.159936 1.179591 1.199144 1.206929 1.251970 1.312269 1.359822 1.425588 1.433281 1.458682 1.474278 1.540805 1.672174 7.812260 22.289121 22.372862 22.415693 22.552497 22.586593 22.597024 22.658352 31.440045 31.456747 31.486727 31.500658 31.510329 31.551730 31.572044 41.542085 29.117716 22.046500 22.045473 22.044081 22.044782 22.045564 22.045695 22.047777 15.958038 15.957496 15.957042 15.961041 15.956523 15.954891 15.956453 2.296556 1.857229 2.046236 2.015508 1.965421 2.013957 2.055966 2.052820 0.915537 1.603852 1.821511 1.572866 1.643427 1.740493 1.485624 1.626611 1.680240 1.473530 1.523548 1.500238 1.671467 1.655263 1.163153 1.708559 1.613230 1.291114 1.362486 2.018490 1.295099 1.226195 1.292121 1.273062 1.583538 1.167505 0.886312 1.490502 2.238065 1.765355 1.944374 1.935660 1.793147 1.630650 1.737269 1.975027 1.747767 1.767061 1.985230 0.885085 1.965590 0.307553 0.420163 1.409153 1.182123 1.458474 2.118300 1.436879 1.577908 1.875017 1.700874 1.294512 1.637457 1.715403 1.461314 2.300818 2.042644 1.347697 1.548360 1.537407 1.542662 1.327876 1.407316 1.753593 1.314009 1.738980 1.859719 1.695396 1.730448 1.793220 1.513999 1.403590 1.805686 1.722381 1.863362 2.201785 1.766935 2.063382 1.932199 1.682722 1.807042 1.788423 2.024790 2.648907 1.974828 2.098987 1.443479 2.399205 1.983668 1.927209 1.851496 2.028627 2.157269 2.700683 2.712314 2.150554 2.824318 2.492691 2.544554 2.331329 2.297196 2.412773 2.313701 2.217287 2.753636 2.306561 2.303630 2.440638 2.400638 2.551552 2.472442 2.727987 2.618795 2.512262 2.696947 2.898074 3.011652 3.009150 3.110843 2.598399 3.025442 2.794270 2.873769 2.739052 2.820341 2.787265 2.746172 2.819301 2.726335 2.974961 2.925415 2.694824 2.613364 3.109888 3.611714 3.235752 3.915999 3.757853 3.724636 3.898949 4.198299 5.236705 3.457680 57.406420 57.414158 57.397157 57.398518 57.392663 57.385087 57.384510 80.069415 80.073401 80.072567 80.071778 80.071037 80.069014 80.066809 105.844978 7.315457160204D+02 PT4676.500S Fri Jul 7 06:28:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O N N N N N N N C C C C C C C H H H H H H H H H H 0.031249 -0.226703 -0.173481 0.147724 0.101024 -0.620107 -0.584322 -0.681179 -0.396114 -0.061099 0.133469 0.067399 -0.643313 0.252374 0.098369 -0.424282 0.316111 0.261044 0.224775 0.326642 0.322099 0.308057 0.304791 0.317675 0.376032 0.221767 0.00000 -14.01722 -13.99911 -13.95786 -10.02324 -10.01783 -10.00717 -10.00567 -9.99251 -9.96368 -9.90412 -0.96658 -0.93859 -0.89227 -0.88089 -0.87128 -0.82656 -0.81253 -0.77005 -0.75599 -0.69964 -0.63980 -0.63199 -0.60772 -0.58942 -0.54182 -0.51883 -0.51218 -0.48875 -0.48006 -0.46953 -0.45637 -0.44319 -0.42646 -0.42374 -0.41067 -0.40467 -0.39014 -0.36195 -0.35294 -0.34709 -0.33600 -0.33148 -0.31646 -0.27405 -0.26678 -0.25343 -0.23956 -0.23379 -0.22678 -0.22361 -0.20449 -0.19905 -0.18991 -0.09708 -0.05967 -0.05927 -0.01714 0.02659 0.02948 0.04753 0.05078 0.06098 0.06822 0.08222 0.08673 0.09497 0.10651 0.11549 0.12860 0.14379 0.15053 0.15640 0.17491 0.17573 0.18924 0.19372 0.20070 0.22597 0.22805 0.23669 0.24237 0.24534 0.26485 0.27328 0.29457 0.30588 0.30996 0.31303 0.32311 0.33318 0.34126 0.34232 0.34616 0.35595 0.36076 0.37130 0.38394 0.38709 0.39114 0.40204 0.41796 0.42473 0.43224 0.43867 0.45071 0.45805 0.46782 0.47547 0.48533 0.48685 0.50423 0.51831 0.52126 0.52769 0.54544 0.54829 0.56140 0.56966 0.58840 0.59900 0.65621 0.66400 0.70046 0.70909 0.72297 0.73436 0.75659 0.76614 0.77864 0.79470 0.80943 0.82521 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21639 0.78014 1.29926 1.05814 1.29833 0.49230 0.29687 0.51854 0.02452 0.01405 0.02160 1.13243 0.85934 0.95305 0.89937 1.27124 1.05447 1.07579 0.46460 0.33530 0.36947 1.15922 0.83105 0.82508 0.71890 0.95535 1.06843 1.04356 0.11894 0.24330 0.23465 1.15959 0.83043 0.87623 0.71969 1.03849 1.06438 0.86814 -0.09033 0.16017 0.25331 1.15962 0.83047 0.87512 0.73304 0.98265 1.03565 0.94513 0.04673 0.19597 0.27665 1.15910 0.83124 0.82555 0.75631 1.03958 0.99368 1.11364 0.22470 0.23883 0.43664 1.15906 0.83131 0.82127 0.74646 0.95826 1.03540 1.16115 0.18076 0.24551 0.47138 1.15909 0.83133 0.82118 0.73115 1.00572 1.07975 1.06701 0.24195 0.36086 0.36083 1.15973 0.83049 0.87617 0.78130 0.93552 0.99230 1.01457 0.10164 0.34625 0.38551 1.17422 0.81414 0.75027 0.40513 0.88587 0.84346 0.88954 -0.00443 0.09563 0.25776 1.17452 0.81403 0.78637 0.25657 0.90381 0.79877 0.78355 0.03630 0.06437 0.09479 1.17445 0.81407 0.77861 0.28648 0.87816 0.86575 0.79209 0.04116 0.08295 0.14739 1.17425 0.81429 0.73753 0.71531 0.98122 0.88594 0.82144 0.15524 0.16650 0.14798 1.17449 0.81446 0.78551 0.15042 0.82302 0.84811 0.83392 0.07110 0.11591 0.14167 1.17443 0.81423 0.78068 0.23936 0.86782 0.88170 0.79770 -0.02659 0.02567 0.13204 1.17431 0.81428 0.73720 0.66397 0.88697 0.80107 0.87489 0.21879 0.05391 0.22416 0.50007 0.20571 0.51028 0.22592 0.51298 0.26457 0.48895 0.19187 0.46103 0.14628 0.48623 0.18025 0.48410 0.18209 0.49576 0.19500 0.46173 0.14754 0.50420 0.26775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O N N N N N N N C C C C C C C H H H H H H H H H H -0.020141 -0.415071 -0.198467 0.119900 -0.081032 -0.619278 -0.610564 -0.658873 -0.423485 -0.111586 0.286898 0.138891 -0.599691 0.241393 0.312971 -0.449559 0.294222 0.263797 0.222455 0.319179 0.392688 0.333525 0.333815 0.309242 0.390728 0.228044 0.00000 9.24273642e-01 1.26223711e+00 5.92772977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3493 3.2083 1.5067 4.2523 -73.9388 -104.3238 -105.0329 -0.4440 -7.7517 1.0863 20.4930 -9.8920 -10.6010 -0.4440 -7.7517 1.0863 -29.4493 82.7863 97.5842 -3.1122 37.1681 58.0392 -18.4554 24.0283 50.2344 8.2271 -3179.5549 -1292.4816 -592.9732 115.1643 -103.8925 102.3352 -278.4235 139.1347 -339.2843 -1028.1536 -897.0459 -311.5877 -115.7482 38.1596 19.5657 0 -743.7274222 9.275E-9 5.246E-5 15.2360557,-7.3544511,-7.8816046,-0.3300931,-5.7632161,0.8076624 C01 [X(C7H10Br1N7O1)] 0.9242736 1.2622371 0.592773 @ -0.000009320 0.000016843 0.000024056 0.000005027 0.000122002 0.000075777 -0.000019907 0.000160530 0.000071064 -0.000040211 0.000074389 -0.000002004 0.000028250 -0.000048102 0.000019159 -0.000037505 -0.000024879 -0.000010710 0.000034494 -0.000030311 -0.000069940 -0.000109387 -0.000016587 0.000024496 -0.000012130 0.000014585 -0.000000972 0.000100233 -0.000033524 0.000040810 0.000067306 -0.000190226 -0.000069259 -0.000116094 -0.000049977 -0.000070473 0.000040764 -0.000133929 -0.000066914 0.000001259 -0.000021980 -0.000003674 -0.000086784 -0.000006393 -0.000015373 0.000050924 0.000029696 0.000021449 0.000003076 0.000019198 -0.000016837 -0.000002936 0.000029236 0.000012145 -0.000013000 0.000021641 0.000002252 -0.000002455 0.000026314 0.000015051 0.000014632 0.000013898 0.000016341 -0.000012228 0.000003614 0.000017050 0.000004528 0.000028142 0.000017034 0.000015475 -0.000016688 -0.000019665 0.000070588 0.000026365 -0.000017412 0.000025400 -0.000013858 0.000006546 278.02519999999987 AuxInfo=1/0/N:13,10,16,12,15,11,14,1,6,7,9,8,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.2,13.2,14.2,16.1/rA:26BrO1NN2N2NNNN2C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;;;;s4;s2s3s10;s5s6s10;s3;s3s8s9;s5s7;s1s4s15;s13;s13;s13;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000126896 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H10BrN7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.02519999999987 0 1 AuxInfo=1/0/N:13,10,16,12,15,11,14,1,6,7,9,8,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.2,13.2,14.2,16.1/rA:26BrO1NN2N2NNNN2C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;;;;s4;s2s3s10;s5s6s10;s3;s3s8s9;s5s7;s1s4s15;s13;s13;s13;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1780.inp" -scrdir="/scratch/" chk=000126896-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 000126896 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 79 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000237 0.000064 0.016688 0.004598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.966584e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1063.1877218395 181 419 181 58 58 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.02519999999987 AuxInfo=1/0/N:13,10,16,12,15,11,14,1,6,7,9,8,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.2,13.2,14.2,16.1/rA:26BrO1NN2N2NNNN2C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;;;;s4;s2s3s10;s5s6s10;s3;s3s8s9;s5s7;s1s4s15;s13;s13;s13;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.485499 0.000000 5.530268 2.354615 0.000000 2.869986 3.624927 2.968119 0.000000 4.247271 4.213034 4.972411 2.785703 0.000000 6.088600 2.607930 4.342549 3.678479 2.327271 0.000000 3.221547 6.333425 6.511810 3.661231 2.343315 4.669414 0.000000 7.796787 2.559997 2.417508 5.129389 6.579234 5.167576 8.468706 0.000000 7.254951 4.191655 2.362807 5.116390 7.331807 6.566060 8.754600 2.419510 0.000000 4.180352 2.379951 2.516280 1.368930 2.466515 2.479647 4.167174 4.313316 4.870457 0.000000 5.351003 1.302563 1.395900 2.500701 3.822516 2.964391 5.653752 2.840947 3.662956 1.486920 0.000000 4.729003 2.842187 3.833876 2.412284 1.374575 1.362519 3.605058 5.247984 6.185722 1.462018 2.564783 0.000000 4.753809 3.713392 1.492102 2.782165 5.255709 5.222264 6.319658 3.743556 2.675822 2.982277 2.527776 4.400121 0.000000 6.867507 2.889666 1.461776 4.390415 6.307793 5.335669 7.942948 1.384003 1.316309 3.871572 2.514461 5.078775 2.485888 0.000000 2.982962 4.994614 5.173283 2.408087 1.358220 3.578686 1.368390 7.101170 7.449077 2.799310 4.285851 2.364168 5.098805 6.594540 0.000000 1.998025 4.709192 4.273092 1.309773 2.409061 4.092374 2.472122 6.413491 6.391958 2.343509 3.710253 2.731549 3.946486 5.699866 1.444420 0.000000 5.625915 4.397097 2.085742 3.873332 6.322600 6.153938 7.366925 3.817435 2.106493 4.034287 3.366029 5.429233 1.099252 2.448210 6.171006 5.001217 0.000000 4.080823 4.230561 2.149084 2.544918 5.279141 5.566321 6.055307 4.317505 3.204028 3.143401 2.991129 4.585883 1.099349 3.101810 4.907571 3.591378 1.795071 0.000000 4.385842 3.920496 2.131074 2.524830 4.759484 4.947611 5.721386 4.455367 3.604503 2.785487 2.718746 4.049327 1.099993 3.313338 4.564052 3.515732 1.817786 1.788881 0.000000 6.611467 3.561345 5.357979 4.465289 2.484627 1.018405 4.699975 6.107835 7.576906 3.388354 3.982378 2.054026 6.196480 6.339822 3.839426 4.649255 7.137657 6.517949 5.852281 0.000000 6.629812 1.804858 3.892342 3.972327 3.247253 1.030622 5.577920 4.311691 5.944941 2.630771 2.552191 2.040722 4.999421 4.664804 4.393969 4.655457 5.831545 5.441896 4.883609 1.816466 0.000000 4.234786 6.721597 7.187947 4.465953 2.523124 4.726016 1.018097 9.010439 9.489793 4.742879 6.203894 3.893477 7.122447 8.598222 2.060649 3.379048 8.177001 6.936244 6.497779 4.535249 5.711242 0.000000 2.729027 7.041731 6.936282 3.991528 3.271655 5.589865 1.018230 9.018001 9.071323 4.762375 6.234661 4.436340 6.551240 8.374359 2.078673 2.691477 7.558389 6.164620 5.960591 5.687746 6.453161 1.771288 0.000000 8.720393 3.492458 3.344080 6.109378 7.575506 6.083613 9.472345 1.016161 2.670616 5.324071 3.855933 6.238064 4.552532 2.071299 8.105957 7.397945 4.446951 5.097977 5.325815 6.990827 5.178686 10.012672 10.013513 0.000000 7.667347 1.738883 2.559399 4.875093 5.919438 4.296486 7.954246 1.030828 3.308494 3.852810 2.433132 4.558117 4.031638 2.082814 6.595616 6.095807 4.337708 4.605482 4.573383 5.193606 3.381847 8.406280 8.590754 1.797990 0.000000 8.261505 4.787302 3.277954 6.102902 8.233409 7.288834 9.736976 2.565019 1.035241 5.776174 4.474457 7.034260 3.710482 1.968153 8.417038 7.388801 3.079721 4.204992 4.618878 8.285538 6.574589 10.451288 10.074993 2.399853 3.574990 0.000000 C7H10BrN7O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.02519999999987 AuxInfo=1/0/N:13,10,16,12,15,11,14,1,6,7,9,8,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.2,13.2,14.2,16.1/rA:26BrO1NN2N2NNNN2C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;;;;s4;s2s3s10;s5s6s10;s3;s3s8s9;s5s7;s1s4s15;s13;s13;s13;s6;s6;s7;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6363164 0.2318768 0.1726321 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= 6670 NPrTT= 34021 LenC2= 6100 LenP2D= 20435. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 1.14D-03 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 175 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -743.414937813142 -742.686277692354 0.728660120788 -743.273019317601 -0.586741625247 -743.610356447714 -0.337337130113 -743.689143797579 -0.078787349865 -743.720767274496 -0.031623476917 -743.725818013463 -0.005050738967 -743.727146156900 -0.001328143438 -743.727355265028 -0.000209108128 -743.727397330239 -0.000042065211 -743.727399295239 -0.000001965000 -743.727400170811 -0.000000875572 -743.727400300152 -0.000000129341 -743.727400345177 -0.000000045025 -743.727400354725 -0.000000009547 -743.727400355896 -0.000000001171 -743.727400355965 -0.000000000069 -743.727400355964 0.000000000001 -743.727400355984 -0.000000000020 -743.727400356 19 7.315458528843e+02 -3.857710260299e+03 1.319249285219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=138788702. IVT= 119353 IEndB= 119353 NGot= 402653184 MDV= 266878676 LenX= 266878676 LenY= 266845474 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652739 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=138677323. 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 8.81D-15 1.23D-09 XBig12= 7.55D+02 1.81D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.81D-15 1.23D-09 XBig12= 2.11D+02 2.44D+00. 78 vectors produced by pass 2 Test12= 8.81D-15 1.23D-09 XBig12= 7.98D-01 9.52D-02. 78 vectors produced by pass 3 Test12= 8.81D-15 1.23D-09 XBig12= 7.27D-04 2.84D-03. 65 vectors produced by pass 4 Test12= 8.81D-15 1.23D-09 XBig12= 2.41D-07 4.43D-05. 13 vectors produced by pass 5 Test12= 8.81D-15 1.23D-09 XBig12= 1.61D-11 3.33D-07. 2 vectors produced by pass 6 Test12= 8.81D-15 1.23D-09 XBig12= 1.95D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.894 -2.082 187.004 -4.637 -1.981 64.427 492.693 32.219 409.102 -10.576 -12.649 99.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1362.900S Fri Jul 7 06:34:48 2017 -18.75525 -14.05329 -14.04198 -14.03436 -14.01967 -14.01722 -13.99911 -13.95786 -10.02324 -10.01783 -10.00717 -10.00567 -9.99250 -9.96368 -9.90413 -0.96658 -0.93859 -0.89227 -0.88088 -0.87128 -0.82656 -0.81253 -0.77005 -0.75598 -0.69964 -0.63980 -0.63199 -0.60772 -0.58942 -0.54181 -0.51883 -0.51218 -0.48875 -0.48005 -0.46953 -0.45637 -0.44319 -0.42646 -0.42374 -0.41067 -0.40467 -0.39013 -0.36195 -0.35294 -0.34709 -0.33600 -0.33148 -0.31646 -0.27403 -0.26678 -0.25343 -0.23956 -0.23379 -0.22678 -0.22360 -0.20449 -0.19904 -0.18991 -0.09708 -0.05967 -0.05926 -0.01714 0.02658 0.02948 0.04750 0.05076 0.06097 0.06822 0.08222 0.08673 0.09497 0.10650 0.11549 0.12860 0.14378 0.15053 0.15640 0.17489 0.17573 0.18926 0.19373 0.20068 0.22595 0.22806 0.23664 0.24235 0.24533 0.26484 0.27330 0.29455 0.30587 0.30993 0.31301 0.32308 0.33316 0.34121 0.34230 0.34615 0.35594 0.36075 0.37132 0.38396 0.38710 0.39114 0.40203 0.41795 0.42473 0.43224 0.43868 0.45071 0.45806 0.46783 0.47547 0.48534 0.48683 0.50425 0.51832 0.52125 0.52769 0.54545 0.54831 0.56139 0.56964 0.58840 0.59899 0.65621 0.66400 0.70045 0.70910 0.72298 0.73441 0.75658 0.76615 0.77862 0.79470 0.80942 0.82519 0.86642 0.87708 0.91010 0.92645 0.93161 0.96903 0.97519 0.98723 1.01736 1.02644 1.05775 1.06947 1.09056 1.11425 1.12263 1.15991 1.17959 1.19913 1.20694 1.25197 1.31224 1.35980 1.42554 1.43327 1.45870 1.47426 1.54080 1.67218 7.81227 22.28912 22.37287 22.41569 22.55250 22.58659 22.59703 22.65836 31.44005 31.45675 31.48673 31.50066 31.51033 31.55173 31.57205 41.54208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O N N N N N N N C C C C C C C H H H H H H H H H H -0.020116 -0.415005 -0.198274 0.119878 -0.081031 -0.619239 -0.610597 -0.658756 -0.423420 -0.111687 0.286624 0.138877 -0.599673 0.241241 0.312882 -0.449300 0.294219 0.263790 0.222454 0.319181 0.392675 0.333516 0.333800 0.309233 0.390700 0.228031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O N N N N N N N C C C C C C C -0.020116 -0.415005 -0.198274 0.119878 -0.081031 0.092617 0.056718 0.041177 -0.195389 -0.111687 0.286624 0.138877 0.180789 0.241241 0.312882 -0.449300 0.00000 -5.54826705e-01 1.57795323e+00 1.91182573e-02 2.54894266e+02 -2.08151334e+00 1.87003967e+02 -4.63700572e+00 -1.98116961e+00 6.44265474e+01 -7.0737 -4.8849 -0.0007 -0.0006 -0.0005 4.8089 26.3159 38.9658 63.6775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2675 38.9366 63.6746 88.8443 93.1454 133.7603 202.0400 209.1771 223.1965 238.5243 269.5901 276.6013 322.5744 338.8968 355.3296 420.9767 423.9630 448.7097 472.3633 479.6674 515.2475 517.6335 536.8700 566.6853 577.5792 588.7991 631.8119 658.4956 682.7664 699.6863 706.5730 711.5646 725.4551 765.9928 784.9410 814.4332 820.6003 961.5221 1001.5789 1021.1206 1051.7413 1090.1121 1123.6416 1160.4480 1163.9882 1187.5570 1270.0374 1326.5566 1366.4121 1393.8487 1404.7125 1439.1195 1442.8532 1453.4445 1471.8316 1493.7929 1516.9824 1548.2360 1575.2788 1590.6968 1621.3360 1627.0708 3020.7479 3127.9015 3132.4095 3333.9811 3356.7797 3401.2925 3530.4295 3630.6346 3647.9986 3683.6946 4.4117 5.7285 5.7277 7.0436 7.4946 6.7074 1.1311 5.4389 8.7262 7.4613 4.6035 5.4530 5.0827 3.1929 5.0378 3.2349 1.1455 6.0930 3.7056 3.9953 2.8175 1.2527 1.2022 2.7369 1.5709 8.7120 5.6936 7.7510 4.7722 5.9124 2.7335 7.2017 2.1938 2.4379 1.2522 1.3886 4.4633 2.5175 2.5196 1.9974 2.3498 1.7053 1.3493 3.0128 2.6481 2.5366 7.0648 5.0235 2.6270 2.2436 3.3227 2.2458 2.8467 1.1070 3.5868 1.1190 1.8326 2.6084 3.7881 1.3560 1.8931 5.6142 1.0320 1.1028 1.1030 1.0610 1.0567 1.0769 1.0448 1.0943 1.0909 1.1052 0.0018 0.0051 0.0137 0.0328 0.0383 0.0707 0.0272 0.1402 0.2561 0.2501 0.1971 0.2458 0.3116 0.2161 0.3748 0.3378 0.1213 0.7228 0.4871 0.5416 0.4407 0.1978 0.2042 0.5178 0.3088 1.7795 1.3391 1.9802 1.3107 1.7054 0.8040 2.1484 0.6802 0.8428 0.4546 0.5427 1.7708 1.3713 1.4892 1.2271 1.5314 1.1940 1.0037 2.3904 2.1139 2.1077 6.7140 5.2084 2.8899 2.5682 3.8630 2.7404 3.4916 1.3778 4.5780 1.4712 2.4848 3.6838 5.5384 2.0215 2.9321 8.7569 5.5485 6.3568 6.3765 6.9488 7.0151 7.3405 7.6729 8.4984 8.5536 8.8364 0.1776 1.7387 3.1382 2.5901 0.2737 3.1191 1.4847 4.7142 10.3060 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