Gaussian 09 GINC-KIMIK2063 CBGUSER 000292738 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.02739999999994 0 1 AuxInfo=1/0/N:7,8,9,10,11,1,6,4,5,3,2/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21BrSOO1O1NCCCCCHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s1s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11688.inp" -scrdir="/scratch/" chk=000292738.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 (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 1 2 2 2 2 3 3 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 4 5 6 11 9 10 7 8 9 12 13 10 14 15 16 17 18 19 20 21 1.935 1.445 1.445 1.7276 1.7792 1.4423 1.4426 1.4906 1.491 1.5376 1.1143 1.1155 1.5374 1.1158 1.1122 1.1052 1.1045 1.1062 1.1045 1.1079 1.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 9 2 2 7 6 6 6 9 9 12 6 6 6 10 10 14 3 3 3 7 7 16 3 3 3 8 8 18 1 1 1 2 2 20 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 11 6 11 11 10 7 8 8 9 12 13 12 13 13 10 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 2 20 21 20 21 21 119.8693 110.1401 108.3239 109.2772 108.7424 98.3114 113.2797 115.301 115.4291 110.9295 112.3663 109.8989 107.1148 110.6282 109.9216 106.6946 112.0069 107.1326 110.1424 109.9998 110.6637 106.6969 110.7027 102.1117 109.1638 112.2671 112.5332 109.5426 110.3626 109.4115 102.162 112.2557 112.4414 109.7275 109.7568 108.1386 108.3281 112.249 112.4906 105.6701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 11 11 4 4 4 5 5 5 6 6 6 10 10 10 9 9 9 2 2 2 8 8 8 2 2 2 7 7 7 6 6 6 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 8 7 8 7 8 1 20 21 1 20 21 1 20 21 7 16 17 8 18 19 9 12 13 9 12 13 10 14 15 10 14 15 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 19 -121.3818 10.0911 12.2669 143.7398 125.5394 -102.9877 -112.0184 127.6946 8.6678 116.1938 -4.0932 -123.12 2.4972 -117.7898 123.1833 -56.9791 -176.6755 67.4263 57.7214 -66.2736 177.4915 82.3654 -41.2831 -156.8222 -51.2091 -174.8576 69.6033 -81.5789 157.7164 42.039 51.9318 -68.773 175.5497 53.2101 166.6084 -69.2514 176.451 -70.1507 53.9895 -65.9736 47.4247 171.5649 -54.696 67.6428 -168.0508 64.3315 -173.3297 -49.0234 -178.0206 -55.6818 68.6245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 126 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 21 21 21 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= 4005 NPrTT= 19355 LenC2= 3879 LenP2D= 13370. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 3.63D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00491 0.00536 0.00675 0.01363 0.02947 0.03126 0.04082 0.04802 0.04858 0.05306 0.05373 0.06042 0.06087 0.06271 0.06630 0.08178 0.08558 0.08819 0.09201 0.09574 0.09719 0.10826 0.11561 0.11657 0.11749 0.12443 0.13604 0.14490 0.15396 0.15986 0.16306 0.16907 0.18105 0.18401 0.19959 0.21102 0.23201 0.25211 0.27640 0.29059 0.31704 0.32074 0.32132 0.32209 0.32440 0.32668 0.32877 0.33047 0.33121 0.33189 0.33259 0.33353 0.38086 0.38455 0.57608 0.97747 RFO step: Lambda=-1.61341156D-07. 1 2 0.00055125 0.00000013 0.00000032 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.71382 3.07973 3.09638 3.67007 3.69358 2.78200 2.78445 2.83555 2.83638 2.91270 2.08636 2.09258 2.91464 2.09300 2.08502 2.08303 2.10003 2.09782 2.08289 2.07352 2.07653 2.12782 1.94475 1.91615 1.90125 1.79235 1.73494 1.91852 1.91055 1.91953 1.96837 1.98987 1.89991 1.82419 1.92784 1.92204 1.89553 1.99100 1.82180 1.90287 1.91934 1.93207 1.89163 1.93613 1.84380 1.92608 1.93344 1.91894 1.90411 1.93352 1.92650 1.84315 1.92020 1.93173 1.90739 1.98210 1.92747 1.92474 1.81143 1.81565 1.99898 -2.15821 0.01360 0.23825 2.41006 2.10568 -2.00570 -0.80094 -2.89448 1.29201 -3.08851 1.10114 -0.99556 1.24009 -0.85345 -2.95015 -1.05901 3.12803 1.07217 1.05787 -1.07343 -3.13303 1.38756 -0.77335 -2.79609 -0.75548 -2.91639 1.34406 -1.38157 2.80636 0.78797 0.75644 -1.33881 2.92598 0.91404 2.95595 -1.22129 3.05980 -1.18147 0.92448 -1.12972 0.91220 3.01814 -0.91389 1.22108 -2.95233 1.12571 -3.02251 -0.91274 -3.06770 -0.93273 1.17704 -0.00004 -0.00012 -0.00024 0.00002 0.00013 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00011 -0.00016 -0.00015 0.00028 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00013 0.00000 0.00019 -0.00002 0.00006 0.00004 0.00021 0.00015 0.00002 0.00002 -0.00005 0.00000 0.00011 -0.00006 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00012 -0.00001 0.00006 -0.00005 -0.00012 -0.00053 -0.00027 -0.00057 -0.00030 -0.00051 -0.00025 0.00019 0.00001 0.00014 0.00029 0.00010 0.00023 0.00007 -0.00011 0.00002 0.00006 0.00008 0.00007 -0.00003 -0.00009 -0.00007 0.00041 0.00028 0.00035 0.00006 -0.00007 0.00000 -0.00042 -0.00044 -0.00039 -0.00003 -0.00005 0.00000 -0.00008 -0.00008 -0.00006 -0.00004 -0.00004 -0.00002 -0.00006 -0.00005 -0.00003 0.00003 0.00004 0.00005 0.00005 0.00005 0.00007 0.00004 0.00005 0.00006 -0.00038 -0.00006 -0.00021 0.00004 0.00077 -0.00011 -0.00010 0.00003 0.00004 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00020 0.00019 0.00010 -0.00007 -0.00002 0.00003 0.00003 0.00001 -0.00010 -0.00003 0.00007 -0.00016 0.00003 0.00010 0.00000 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00003 -0.00004 0.00001 -0.00011 0.00017 -0.00001 0.00004 0.00000 0.00002 -0.00010 0.00005 -0.00001 -0.00009 0.00006 0.00012 -0.00018 -0.00001 0.00006 0.00018 0.00008 0.00001 -0.00010 -0.00002 -0.00013 -0.00069 -0.00060 -0.00059 -0.00049 -0.00040 -0.00039 -0.00042 -0.00034 -0.00033 0.00001 0.00019 0.00021 0.00004 0.00014 0.00014 -0.00001 -0.00007 0.00005 0.00014 0.00008 0.00020 -0.00007 -0.00005 -0.00002 -0.00016 -0.00014 -0.00011 -0.00007 -0.00021 -0.00018 -0.00015 -0.00029 -0.00026 -0.00016 -0.00029 -0.00026 0.00005 0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00000 -0.00003 -0.00008 -0.00026 -0.00022 -0.00036 0.00032 0.00073 -0.00010 -0.00011 0.00005 0.00005 0.00004 0.00001 0.00005 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00027 0.00006 0.00010 0.00013 -0.00004 0.00009 0.00007 0.00021 0.00005 -0.00001 0.00009 -0.00021 0.00003 0.00021 -0.00006 -0.00009 0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00006 -0.00002 -0.00003 -0.00002 -0.00013 0.00019 0.00001 0.00005 -0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00009 0.00018 0.00011 -0.00012 -0.00006 -0.00006 -0.00035 -0.00019 -0.00056 -0.00040 -0.00053 -0.00037 -0.00050 -0.00060 -0.00046 -0.00020 -0.00030 -0.00016 -0.00035 -0.00045 -0.00031 0.00007 0.00026 0.00028 0.00001 0.00005 0.00007 0.00040 0.00022 0.00040 0.00020 0.00001 0.00019 -0.00049 -0.00049 -0.00041 -0.00019 -0.00020 -0.00011 -0.00016 -0.00029 -0.00024 -0.00020 -0.00033 -0.00028 -0.00021 -0.00035 -0.00030 0.00008 0.00006 0.00002 0.00008 0.00006 0.00003 0.00004 0.00001 -0.00002 3.71356 3.07951 3.09602 3.67040 3.69431 2.78190 2.78434 2.83560 2.83643 2.91274 2.08637 2.09263 2.91461 2.09301 2.08503 2.08303 2.10003 2.09782 2.08289 2.07351 2.07654 2.12755 1.94480 1.91625 1.90137 1.79231 1.73504 1.91859 1.91077 1.91958 1.96836 1.98997 1.89970 1.82422 1.92805 1.92198 1.89544 1.99102 1.82180 1.90286 1.91934 1.93213 1.89156 1.93611 1.84376 1.92605 1.93331 1.91913 1.90412 1.93357 1.92648 1.84316 1.92016 1.93175 1.90738 1.98201 1.92765 1.92484 1.81131 1.81559 1.99892 -2.15856 0.01341 0.23769 2.40966 2.10515 -2.00607 -0.80144 -2.89508 1.29155 -3.08871 1.10084 -0.99572 1.23974 -0.85390 -2.95046 -1.05894 3.12829 1.07245 1.05788 -1.07338 -3.13296 1.38796 -0.77313 -2.79569 -0.75528 -2.91638 1.34425 -1.38206 2.80586 0.78756 0.75625 -1.33901 2.92587 0.91388 2.95566 -1.22153 3.05961 -1.18180 0.92419 -1.12993 0.91185 3.01784 -0.91381 1.22114 -2.95231 1.12579 -3.02245 -0.91271 -3.06767 -0.93272 1.17702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000030 0.002132 0.000551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.651521e-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 1 2 2 2 2 3 3 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 4 5 6 11 9 10 7 8 9 12 13 10 14 15 16 17 18 19 20 21 1.9653 1.6297 1.6385 1.9421 1.9546 1.4722 1.4735 1.5005 1.5009 1.5413 1.1041 1.1073 1.5424 1.1076 1.1033 1.1023 1.1113 1.1101 1.1022 1.0973 1.0989 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 4 4 5 5 6 9 2 2 7 6 6 6 9 9 12 6 6 6 10 10 14 3 3 3 7 7 16 3 3 3 8 8 18 1 1 1 2 2 20 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 11 6 11 11 10 7 8 8 9 12 13 12 13 13 10 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 2 20 21 20 21 21 121.915 111.4257 109.7873 108.9334 102.6942 99.4049 109.9231 109.4666 109.9809 112.7794 114.0112 108.857 104.5185 110.4569 110.1248 108.6058 114.076 104.3817 109.0265 109.9702 110.6996 108.3822 110.932 105.6417 110.356 110.778 109.9472 109.0972 110.7823 110.3804 105.6046 110.0195 110.6803 109.2853 113.5659 110.4358 110.2795 103.7871 104.0291 114.5329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 11 11 4 4 4 5 5 5 6 6 6 10 10 10 9 9 9 2 2 2 8 8 8 2 2 2 7 7 7 6 6 6 12 12 12 13 13 13 6 6 6 14 14 14 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 8 7 8 7 8 1 20 21 1 20 21 1 20 21 7 16 17 8 18 19 9 12 13 9 12 13 10 14 15 10 14 15 3 16 17 3 16 17 3 16 17 3 18 19 3 18 19 3 18 -123.6563 0.7792 13.6508 138.0864 120.6465 -114.9179 -45.8907 -165.8417 74.0265 -176.9584 63.0906 -57.0412 71.0518 -48.8992 -169.031 -60.6767 179.2229 61.4306 60.6113 -61.5028 -179.5091 79.5013 -44.3096 -160.2042 -43.2857 -167.0966 77.0087 -79.1581 160.7924 45.1474 43.3411 -76.7084 167.6465 52.3704 169.3635 -69.9749 175.3138 -67.6931 52.9685 -64.7282 52.2649 172.9266 -52.3621 69.9627 -169.1563 64.4983 -173.1769 -52.2959 -175.7664 -53.4416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.02739999999994 AuxInfo=1/0/N:7,8,9,10,11,1,6,4,5,3,2/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21BrSOO1O1NCCCCCHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s1s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.039323 0.000000 5.437703 3.999254 0.000000 3.925487 1.444997 4.151901 0.000000 3.973016 1.444969 4.425804 2.501134 0.000000 2.686453 1.727598 2.886074 2.606089 2.592451 0.000000 3.761986 2.721689 2.452017 3.708458 2.856459 1.490600 0.000000 3.347513 2.723965 2.447112 2.875246 3.837841 1.491045 2.456212 0.000000 5.125678 3.433653 1.442292 3.976289 3.436414 2.516026 1.537599 2.878117 0.000000 4.831910 3.421244 1.442649 3.211062 4.258720 2.510936 2.877635 1.537407 2.409591 0.000000 1.935043 1.779198 5.435288 2.621088 2.627851 2.653070 3.814124 3.587350 4.925079 4.743904 0.000000 3.933730 2.807217 3.416168 4.029853 2.428186 2.143416 1.114304 3.422863 2.193882 3.881333 3.761308 0.000000 3.842990 3.630028 2.767869 4.619851 3.871731 2.108325 1.115548 2.751524 2.185762 3.320304 4.403738 1.788941 0.000000 3.428644 3.634783 2.749795 3.951808 4.677489 2.109127 2.744672 1.115796 3.302990 2.186787 4.207626 3.761259 2.567944 0.000000 3.214277 2.819110 3.411647 2.603863 4.167313 2.145289 3.423242 1.112183 3.887504 2.192565 3.355454 4.265931 3.762603 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0.34415 0.01898 -1.71122 0.06832 -0.10809 0.59988 -0.47305 1.39908 0.39217 -1.43168 -0.00454 -0.75831 0.05033 0.13711 -0.21215 -0.09101 0.19951 -0.43952 -0.09463 0.21697 -0.01049 0.03142 0.03659 0.17578 -0.09252 -0.01321 0.02489 -0.20573 0.00860 -0.00343 0.03088 0.00668 0.04331 -0.03438 0.01346 -0.00383 -0.00005 0.00004 -0.00001 0.00002 0.00007 -0.00051 0.00000 0.00007 -0.00004 -0.00001 -0.00054 -0.00011 0.00013 0.00016 0.00572 0.00188 0.00001 0.00943 0.06131 0.00207 -0.04194 0.07980 -0.00575 -0.06852 0.11001 -0.02850 0.04750 -0.15287 0.05366 0.03986 0.10671 -0.00267 -0.06146 0.09937 -0.04688 -0.00132 0.00052 -0.00612 0.02837 -0.01606 0.02312 0.02371 -0.02050 0.09949 0.01564 0.01090 0.00275 0.00061 0.03828 -0.04600 0.04838 -0.06889 0.06697 0.03031 -0.00066 -0.04480 -0.01476 -0.02064 0.06801 -0.06005 -0.01255 -0.02376 0.04449 -0.06793 0.00531 0.05421 0.03638 -0.00394 -0.01697 -0.02313 -0.01133 0.06902 -0.03835 0.07145 -0.01752 0.02902 0.02342 0.02180 0.06498 -0.01749 0.00206 0.08747 0.02995 0.01629 0.01257 -0.01137 0.06251 -0.02031 0.06192 -0.03109 0.08354 0.04207 0.02050 -0.20908 0.07254 -0.02303 0.07953 -0.05547 0.10882 0.07128 -0.01516 -0.10836 -0.08357 -0.22629 -0.17253 0.48545 0.16711 -0.06199 0.26940 -0.35577 0.37711 1.11127 -0.05331 -0.01906 -0.12436 0.15432 0.10664 -0.14938 0.29973 0.04318 -0.07240 0.04134 0.11116 -0.02529 -0.00700 -0.04026 0.01340 0.16206 0.03390 -0.00453 0.02386 0.00299 -0.00169 0.00344 -0.00515 0.00162 -0.00317 0.00073 0.00981 0.00003 -0.00022 0.00071 0.00002 -0.00013 0.00467 0.00060 -0.00062 0.00022 0.00007 0.00057 0.00204 -0.00076 -0.00023 -0.00612 -0.01138 -0.00041 -0.00764 -0.03372 -0.00560 0.00888 0.00448 0.00566 -0.02432 0.03114 -0.01126 -0.00138 -0.06133 0.02336 0.02724 0.03973 -0.00954 -0.07352 0.07311 -0.04428 -0.00014 -0.00506 -0.01277 0.03605 -0.05624 0.03815 0.02809 -0.05717 0.15199 0.04102 0.01532 0.00240 0.06600 0.17247 -0.44099 0.24154 -0.53571 0.32344 0.07293 -0.08852 -0.09628 -0.64394 -0.47560 0.88003 -0.51508 -0.26248 -0.44835 0.58303 -1.14463 0.58051 0.79064 0.59025 -0.07439 -0.24086 -0.23152 -0.41795 0.47074 -0.49001 1.03830 -0.07108 0.08739 0.22927 0.01053 0.48535 -0.05739 0.07370 0.25028 0.13009 -0.11104 0.04364 -0.15456 0.05144 0.07202 0.29430 0.07619 -0.40110 0.26989 -0.48835 -0.30455 -0.65035 0.01250 -0.19011 0.26128 0.05770 -0.04709 -0.47048 -0.69582 0.10620 0.33834 0.00243 -1.66619 -0.43807 -0.05783 -0.42780 0.82730 -0.79180 -1.62204 0.59331 0.13824 0.51086 -0.32068 -0.44198 0.39798 -0.13641 0.15783 0.39402 0.13465 0.17704 0.03216 0.05376 0.05906 -0.18716 -0.13321 -0.01873 0.01454 -0.19956 -0.04034 -0.00255 -0.04050 0.00663 -0.05215 -0.02039 0.01250 -0.00598 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 13 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|13 H 1S|2S|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 1.21649 0.76068 1.33972 1.35606 0.94127 0.47916 0.52347 0.17142 0.02812 0.01923 0.02496 0.74092 1.22756 0.97472 1.00711 1.15840 0.33923 1.79980 1.80069 1.79916 0.20875 0.20723 0.20854 0.74796 0.75911 0.73582 0.47998 0.16570 0.40232 1.13234 0.85942 0.94576 0.88055 1.13228 0.94928 1.35310 0.36472 0.12862 0.48445 1.13253 0.85905 0.95700 1.02203 1.23806 1.07090 1.10529 0.46514 0.33748 0.35920 1.13253 0.85904 0.95816 1.02476 1.23304 0.98167 1.19718 0.46528 0.27527 0.42954 1.15949 0.83071 0.82684 0.80907 0.97060 0.92783 1.10489 0.27541 0.14999 0.39740 1.17432 0.81424 0.73307 0.61688 0.84128 0.86155 0.92689 0.08665 0.14809 0.16207 1.17433 0.81421 0.73424 0.60911 0.89786 0.79803 0.93175 0.14033 0.09609 0.16755 1.17438 0.81419 0.74819 0.58376 0.90936 0.75689 0.93672 0.15399 0.06684 0.15133 1.17437 0.81418 0.74693 0.59380 0.84469 0.82395 0.93490 0.10851 0.11228 0.14980 1.17429 0.81405 0.72695 0.87803 0.90796 1.00152 0.77364 0.16584 0.29812 0.10394 0.50345 0.24022 0.50585 0.25183 0.50541 0.24765 0.50657 0.24463 0.51400 0.26145 0.51417 0.26561 0.51169 0.25437 0.51439 0.26220 0.49539 0.16095 0.49547 0.16332 -0.9176 -0.4062 -2.4992 2.6931 -81.9992 -82.3521 -88.7162 1.4586 -0.4273 -0.8922 2.3566 2.0037 -4.3603 1.4586 -0.4273 -0.8922 -47.9944 -27.7311 72.0537 19.8897 5.7249 27.6287 19.4113 -6.2564 16.6137 1.4941 -1622.2144 -504.2720 -806.6153 36.7782 -194.6002 19.5675 -46.1288 -178.2802 -19.2493 -306.3336 -423.1924 -231.8304 -17.0583 -48.3115 5.1095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.02739999999994 AuxInfo=1/0/N:7,8,9,10,11,1,6,4,5,3,2/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21BrSOO1O1NCCCCCHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s1s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.279335 0.000000 6.442700 4.108833 0.000000 3.548000 1.629722 4.393999 0.000000 4.600325 1.638535 4.560717 2.857309 0.000000 3.744827 1.942119 2.939204 2.956386 2.919194 0.000000 5.125692 2.822355 2.482804 3.988541 2.997633 1.500509 0.000000 4.135689 2.831400 2.482481 3.052254 4.070120 1.500945 2.499677 0.000000 6.212076 3.477924 1.472172 4.200162 3.472047 2.551362 1.541333 2.898031 0.000000 5.454983 3.486071 1.473469 3.359465 4.401661 2.553527 2.900586 1.542359 2.411793 0.000000 1.965268 1.954556 5.752905 2.938193 2.812938 2.971989 4.015864 3.961988 5.114711 5.075108 0.000000 5.251515 2.824790 3.437130 4.248822 2.465489 2.131043 1.104056 3.430986 2.187271 3.869748 3.807398 0.000000 5.528751 3.752089 2.783007 4.904609 4.020742 2.076255 1.107347 2.821943 2.185503 3.359724 4.642779 1.795910 0.000000 4.551366 3.759371 2.777947 4.118060 4.931833 2.074936 2.817458 1.107568 3.352133 2.184590 4.593988 3.817515 2.690051 0.000000 3.477484 2.847087 3.439020 2.640214 4.352161 2.133069 3.432604 1.103347 3.870932 2.190726 3.714126 4.224183 3.820098 1.792995 0.000000 7.191895 4.460485 2.063346 5.267878 4.188188 3.490574 2.190018 3.883726 1.102290 3.338547 6.010506 2.587877 2.486616 4.150703 4.909000 0.000000 6.220393 3.145844 2.130830 3.706359 2.896753 2.897496 2.186178 3.309929 1.111290 2.682840 4.967020 2.485725 3.102372 4.031330 4.081673 1.803207 0.000000 5.444769 3.156643 2.131377 2.688769 3.988689 2.900189 3.312747 2.187133 2.683637 1.110121 4.926458 4.078666 4.037668 3.101742 2.493575 3.665549 2.473720 0.000000 6.052015 4.471470 2.063914 4.112650 5.481140 3.491215 3.884361 2.189631 3.337869 1.102218 5.952086 4.907155 4.156056 2.483854 2.588789 4.116719 3.665789 1.804298 0.000000 2.563614 2.458959 5.790905 3.783749 2.963991 2.922394 3.710631 4.151773 5.018650 5.342864 1.097261 3.353475 4.169952 4.597081 4.137161 5.784141 5.031654 5.364165 6.258764 0.000000 2.562566 2.463548 6.523136 3.205604 2.915310 3.906554 4.823936 4.884432 5.793506 5.843067 1.098852 4.467952 5.552559 5.610620 4.582293 6.667586 5.465797 5.521074 6.740847 1.847358 0.000000 1.2698253 0.3759574 0.3409550 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= 138 138 138 138 138 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4005 NPrTT= 19355 LenC2= 3858 LenP2D= 13057. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 4.13D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -886.995611956184 -886.884257935660 0.111354020525 -887.274936236218 -0.390678300558 -887.315875799658 -0.040939563440 -887.431866089359 -0.115990289701 -887.436064475161 -0.004198385802 -887.437195561477 -0.001131086316 -887.437522045136 -0.000326483659 -887.437552056654 -0.000030011517 -887.437553060239 -0.000001003585 -887.437553156833 -0.000000096594 -887.437553159129 -0.000000002296 -887.437553159342 -0.000000000213 -887.437553159385 -0.000000000043 -887.437553159374 0.000000000012 -887.437553159 15 8.769807521638e+02 -3.716039244300e+03 1.136375573630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 402653184 MDV= 355233647 LenX= 355233647 LenY= 355213885 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.60995478e-01 -1.59803568e-01 -9.83264461e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018190416 -0.007062180 -0.032406610 0.009816788 -0.022404303 -0.119941199 0.019965805 -0.003148665 -0.005105132 -0.003058358 -0.147939613 0.125147204 0.004819547 0.181810174 0.061222948 0.056472784 -0.000885193 -0.006648523 -0.002980128 0.015126209 -0.007003743 -0.005701886 -0.012566244 -0.004110000 0.006278211 0.007160185 -0.001742975 0.003239251 -0.008671318 0.001150979 -0.066613640 -0.004075833 -0.030878293 0.001773103 -0.006137371 0.000969651 -0.002767135 -0.002670111 0.004874155 -0.002444739 0.003512904 0.004543900 0.002779557 0.003928439 0.000542408 -0.005617297 0.005839880 0.000126131 -0.005286133 0.004165346 0.002384238 -0.005180780 -0.002305442 0.000616218 -0.006899288 -0.004034102 0.000127422 0.009928376 0.001023933 0.002828425 0.009666379 -0.000666694 0.003302798 0.181810174 0.040063066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.533003378279 -887.533057608368 -0.000054230089 -887.533046127472 0.000011480896 -887.533058170995 -0.000012043524 -887.533058608173 -0.000000437178 -887.533058623125 -0.000000014952 -887.533058641664 -0.000000018539 -887.533058642515 -0.000000000851 -887.533058642572 -0.000000000057 -887.533058642577 -0.000000000005 -887.533058643 10 8.754303243898e+02 -3.625654638659e+03 1.092627357795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 402653184 MDV= 355233647 LenX= 355233647 LenY= 355213885 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= 9730 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -88.304377 -18.784765 -18.783694 -18.774274 -14.061558 -10.006208 -9.954749 -9.952988 -9.951284 -9.950954 -7.896134 -5.916263 -5.914272 -5.912947 -0.985367 -0.948084 -0.895550 -0.856460 -0.795474 -0.721364 -0.697292 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0.03085 0.00922 -0.19248 0.00495 -0.01532 -0.01737 -0.00224 -0.00838 0.00294 -0.00500 0.00080 -0.00003 0.00005 0.00004 0.00002 0.00005 -0.00051 -0.00002 -0.00004 -0.00002 0.00002 -0.00034 -0.00008 0.00010 0.00013 0.00861 -0.00118 0.00145 0.00073 0.05827 0.00024 -0.07022 0.08538 -0.00562 -0.08896 -0.03273 0.07973 0.08713 0.17739 -0.00179 0.07171 -0.01645 0.00261 -0.09539 0.05594 0.00825 -0.06667 -0.00209 -0.00008 -0.00110 0.03917 -0.04404 0.05961 -0.02050 -0.01556 -0.03133 -0.00814 0.00959 0.02733 -0.00794 0.02164 -0.05979 -0.02654 0.01700 -0.01626 0.00977 0.02555 0.02425 -0.00076 -0.02291 -0.03869 -0.08899 -0.01089 0.02941 0.00254 0.13859 -0.03160 -0.01570 -0.01901 0.02189 0.02388 -0.01043 -0.04035 0.09935 -0.06238 -0.03867 0.00992 0.01699 -0.03064 -0.00903 -0.02889 0.03286 -0.04448 -0.01006 0.07669 0.01653 0.03712 -0.05081 0.02778 -0.08163 -0.00231 -0.05446 -0.00246 -0.23451 0.05969 -0.02260 0.08060 -0.01089 -0.09216 -0.16230 -0.02118 0.11431 -0.08563 -0.03068 -0.06416 0.10974 0.26171 0.10298 -0.13444 0.01391 -0.61591 0.10609 -0.66568 -0.78474 -0.50982 0.22951 0.04306 -0.37363 -0.06182 0.23124 0.14091 -0.05685 -0.00497 0.13090 -0.03814 -0.02466 -0.01767 -0.03598 0.14472 0.01567 -0.00072 0.02599 0.00011 -0.00051 -0.00065 0.00003 -0.00093 -0.00597 -0.00088 0.00601 -0.00003 -0.00001 -0.00001 -0.00006 -0.00033 0.00391 0.00024 0.00021 -0.00001 -0.00016 -0.00022 0.00040 -0.00098 -0.00012 -0.00253 -0.00003 0.00234 -0.00157 -0.02590 -0.00126 0.00352 0.00791 0.00125 -0.02227 -0.00676 0.03208 0.04360 0.07956 -0.00112 0.04483 0.00437 0.02209 -0.06080 0.05813 -0.00034 -0.04194 -0.00408 -0.00091 -0.04403 0.08316 -0.09462 0.07003 -0.01734 -0.04205 -0.04615 -0.03476 0.06043 0.06033 0.00376 0.02031 -0.19130 -0.20243 0.27442 -0.29933 0.22883 0.17214 0.39379 -0.05829 -0.41653 -0.77337 -1.17215 -0.07277 0.47666 0.03106 1.71094 -0.33861 -0.14880 -0.12902 0.16054 0.11884 -0.12973 0.03395 0.74020 -0.36906 -0.40712 0.04872 0.28369 -0.27265 -0.01836 -0.17522 0.20997 -0.09356 -0.07333 0.29262 -0.03716 0.21213 -0.05525 -0.03972 0.25823 -0.09176 0.22242 -0.21525 -0.57692 0.37146 -0.27231 0.44623 -0.33439 0.19511 0.20354 -0.11684 -0.40285 -0.89823 0.03875 0.38142 -0.66902 -0.98493 -0.20859 0.30471 -0.00668 0.78590 0.11370 1.34518 1.64073 1.03981 -0.49578 -0.33365 0.80436 -0.09260 -0.34336 -0.11165 0.08868 0.04808 -0.08383 0.07144 0.11836 0.00676 0.06649 -0.27522 0.05799 0.00694 -0.17307 -0.00302 0.00672 0.00042 -0.00315 -0.00183 -0.00122 0.00428 0.00689 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 13 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|13 H 1S|2S|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 1.21671 0.76914 1.34594 1.03532 1.26223 0.52741 0.24634 0.44435 0.01683 0.01823 0.01998 0.74111 1.22726 0.97883 1.00487 1.15574 0.57044 1.79774 1.79570 1.79596 0.21049 0.20823 0.20994 0.69286 0.69370 0.67786 0.55497 0.25214 0.45496 1.13243 0.85934 0.95089 0.90096 1.11096 0.93745 1.35074 0.36217 0.14972 0.48862 1.13288 0.85889 0.98159 1.02087 1.22320 0.92671 1.10309 0.49856 0.33651 0.42936 1.13288 0.85890 0.97985 1.02225 1.22038 0.87764 1.15416 0.50662 0.31846 0.46259 1.15995 0.83025 0.87168 0.84815 0.94287 0.92051 0.97855 0.24487 0.07333 0.39491 1.17432 0.81422 0.73598 0.61917 0.86498 0.84768 0.92607 0.13241 0.12922 0.17720 1.17432 0.81422 0.73672 0.61861 0.90134 0.81119 0.92497 0.15855 0.10651 0.16353 1.17440 0.81420 0.74615 0.59532 0.88956 0.77822 0.92318 0.14781 0.08456 0.13339 1.17440 0.81420 0.74562 0.60050 0.84584 0.81518 0.93046 0.11879 0.10705 0.14057 1.17455 0.81404 0.73634 0.87218 0.85092 0.83215 0.87987 0.20664 0.15231 0.19880 0.50638 0.22911 0.50638 0.23723 0.50647 0.23851 0.50787 0.22847 0.51444 0.25861 0.51002 0.26709 0.50926 0.25852 0.51456 0.25893 0.50060 0.17440 0.50056 0.16518 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br S O O O N C C C C C H H H H H H H H H H 0.097530 0.977201 -0.243280 -0.511653 -0.533728 -0.265077 -0.421241 -0.409962 -0.286792 -0.292611 -0.717797 0.264505 0.256391 0.255020 0.263660 0.226953 0.222898 0.232213 0.226508 0.325004 0.334259 0.00000 -4.15328899e-02 2.84641547e-01 -1.28628278e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1056 0.7235 -3.2694 3.3502 -84.4256 -81.4729 -87.5740 -1.5634 1.5137 -0.8686 0.0652 3.0180 -3.0832 -1.5634 1.5137 -0.8686 2.0375 29.0020 49.4146 37.5510 28.0968 12.5398 27.4994 12.1227 1.0425 1.6226 -2243.7114 -668.4808 -616.1898 -144.0301 -228.9148 -125.1468 -102.3298 -201.3109 -102.1259 -422.4344 -455.6694 -212.1918 -30.3680 -41.4872 -41.7681 0 -887.5330586 9.629E-9 5.207E-5 0.0484859,2.2437862,-2.2922721,-1.1623676,1.1254196,-0.6457795 C01 [X(C5H10Br1N1O3S1)] -0.0415329 0.2846415 -1.2862828 @ 0.000022284 0.000034005 0.000000758 0.000084153 0.000068981 0.000190299 -0.000021874 -0.000004459 0.000024561 -0.000011314 0.000118689 -0.000045164 -0.000011211 -0.000221751 -0.000105641 0.000023102 0.000035126 0.000013530 0.000015723 -0.000023130 0.000004918 -0.000016342 0.000008557 0.000019046 0.000000701 -0.000016092 0.000026346 0.000013010 0.000002173 -0.000006915 -0.000149818 0.000009830 -0.000116679 -0.000010521 -0.000005163 -0.000010962 0.000018943 0.000011634 -0.000001355 0.000008191 -0.000007079 0.000002927 0.000005054 -0.000000711 -0.000009645 0.000001445 -0.000005581 0.000001411 0.000009867 -0.000008128 0.000010355 -0.000011024 0.000001312 -0.000001298 -0.000002489 -0.000000592 0.000014745 0.000024674 -0.000003181 0.000001078 0.000007445 0.000005559 -0.000012317 234.02739999999994 AuxInfo=1/0/N:7,8,9,10,11,1,6,4,5,3,2/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21BrSOO1O1NCCCCCHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s1s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000292738 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H10BrNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.02739999999994 0 1 AuxInfo=1/0/N:7,8,9,10,11,1,6,4,5,3,2/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21BrSOO1O1NCCCCCHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s1s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12536.inp" -scrdir="/scratch/" chk=000292738-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 000292738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 (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| 0.000358 0.000094 0.060916 0.015136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.651058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.0639017413 139 311 139 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 21 21 21 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 0 234.02739999999994 AuxInfo=1/0/N:7,8,9,10,11,1,6,4,5,3,2/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21BrSOO1O1NCCCCCHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s1s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.279335 0.000000 6.442699 4.108833 0.000000 3.547999 1.629723 4.393999 0.000000 4.600324 1.638535 4.560717 2.857309 0.000000 3.744827 1.942119 2.939203 2.956386 2.919194 0.000000 5.125692 2.822355 2.482804 3.988542 2.997633 1.500508 0.000000 4.135689 2.831399 2.482481 3.052255 4.070120 1.500945 2.499676 0.000000 6.212076 3.477924 1.472172 4.200162 3.472048 2.551362 1.541333 2.898030 0.000000 5.454983 3.486071 1.473469 3.359466 4.401661 2.553527 2.900586 1.542359 2.411793 0.000000 1.965268 1.954557 5.752905 2.938194 2.812938 2.971990 4.015864 3.961988 5.114711 5.075108 0.000000 5.251515 2.824790 3.437130 4.248823 2.465490 2.131043 1.104056 3.430986 2.187271 3.869748 3.807398 0.000000 5.528750 3.752089 2.783007 4.904609 4.020743 2.076255 1.107347 2.821943 2.185504 3.359725 4.642779 1.795910 0.000000 4.551365 3.759370 2.777948 4.118061 4.931833 2.074937 2.817458 1.107569 3.352133 2.184590 4.593989 3.817516 2.690052 0.000000 3.477483 2.847087 3.439020 2.640215 4.352161 2.133070 3.432604 1.103348 3.870932 2.190727 3.714126 4.224184 3.820099 1.792995 0.000000 7.191895 4.460485 2.063345 5.267878 4.188189 3.490573 2.190018 3.883726 1.102290 3.338547 6.010505 2.587876 2.486617 4.150703 4.909000 0.000000 6.220392 3.145844 2.130830 3.706360 2.896754 2.897495 2.186178 3.309929 1.111290 2.682840 4.967020 2.485726 3.102373 4.031331 4.081674 1.803208 0.000000 5.444769 3.156643 2.131377 2.688769 3.988690 2.900189 3.312747 2.187133 2.683637 1.110121 4.926458 4.078667 4.037668 3.101742 2.493575 3.665549 2.473721 0.000000 6.052015 4.471470 2.063914 4.112651 5.481141 3.491215 3.884361 2.189631 3.337868 1.102219 5.952087 4.907155 4.156057 2.483854 2.588790 4.116719 3.665790 1.804298 0.000000 2.563614 2.458959 5.790905 3.783749 2.963992 2.922395 3.710631 4.151773 5.018650 5.342864 1.097261 3.353476 4.169951 4.597081 4.137161 5.784141 5.031654 5.364165 6.258764 0.000000 2.562566 2.463548 6.523136 3.205605 2.915310 3.906555 4.823936 4.884433 5.793506 5.843068 1.098852 4.467953 5.552559 5.610621 4.582293 6.667586 5.465797 5.521075 6.740848 1.847357 0.000000 C5H10BrNO3S 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 0 234.02739999999994 AuxInfo=1/0/N:7,8,9,10,11,1,6,4,5,3,2/E:(1,2)(3,4)(8,9)/CRV:8.1,9.1/rA:21BrSOO1O1NCCCCCHHHHHHHHHH/rB:;;s2;s2;s2;s6;s6;s3s7;s3s8;s1s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2698254 0.3759574 0.3409550 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= 4005 NPrTT= 19355 LenC2= 3858 LenP2D= 13057. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 4.13D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -887.045029814999 -887.081660837680 -0.036631022681 -885.873562621537 1.208098216143 -887.015243565623 -1.141680944086 -887.407606960977 -0.392363395355 -887.331729731857 0.075877229120 -887.418653753456 -0.086924021598 -887.499417327230 -0.080763573774 -887.530047688839 -0.030630361610 -887.532972624877 -0.002924936038 -887.533063468698 -0.000090843821 -887.533112784112 -0.000049315413 -887.533131579946 -0.000018795835 -887.533132403201 -0.000000823255 -887.533132433627 -0.000000030426 -887.533132454966 -0.000000021340 -887.533132457071 -0.000000002104 -887.533132457172 -0.000000000101 -887.533132457170 0.000000000002 -887.533132457 19 8.754298810523e+02 -3.625654084455e+03 1.092627169205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791696. IVT= 78451 IEndB= 78451 NGot= 402653184 MDV= 355233419 LenX= 355233419 LenY= 355213657 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652831 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48719680. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.55D-15 1.52D-09 XBig12= 2.78D+02 7.04D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.55D-15 1.52D-09 XBig12= 1.85D+02 2.44D+00. 63 vectors produced by pass 2 Test12= 6.55D-15 1.52D-09 XBig12= 7.44D-01 1.39D-01. 63 vectors produced by pass 3 Test12= 6.55D-15 1.52D-09 XBig12= 4.28D-04 2.31D-03. 45 vectors produced by pass 4 Test12= 6.55D-15 1.52D-09 XBig12= 8.63D-08 4.81D-05. 6 vectors produced by pass 5 Test12= 6.55D-15 1.52D-09 XBig12= 5.28D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 6.55D-15 1.52D-09 XBig12= 4.59D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 306 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.664 6.342 113.374 -7.154 -3.102 89.069 217.158 29.614 272.291 -30.034 -3.050 217.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT744.700S Mon Apr 9 19:37:54 2018 -88.30438 -18.78477 -18.78369 -18.77429 -14.06156 -10.00622 -9.95475 -9.95299 -9.95129 -9.95096 -7.89614 -5.91627 -5.91428 -5.91295 -0.98537 -0.94809 -0.89555 -0.85646 -0.79549 -0.72136 -0.69730 -0.63955 -0.61038 -0.59752 -0.53026 -0.48159 -0.45416 -0.44876 -0.44264 -0.43928 -0.43381 -0.41855 -0.41367 -0.39206 -0.37251 -0.36913 -0.34803 -0.32944 -0.29962 -0.28937 -0.27531 -0.27179 -0.25948 -0.25543 -0.24988 -0.24476 -0.20333 -0.12012 -0.08725 -0.05368 -0.04364 0.00524 0.02719 0.03086 0.03869 0.05200 0.08139 0.10330 0.10520 0.11056 0.11377 0.12008 0.13670 0.13884 0.15160 0.15483 0.17227 0.18526 0.19305 0.20055 0.20808 0.24676 0.25019 0.25856 0.26464 0.28668 0.29507 0.30376 0.31042 0.33922 0.34634 0.35318 0.37247 0.38362 0.40124 0.42788 0.43791 0.46310 0.46896 0.48674 0.55469 0.56435 0.58735 0.62260 0.66096 0.66804 0.70952 0.71754 0.74237 0.75667 0.78571 0.81178 0.83141 0.84776 0.87657 0.91413 0.94226 0.94749 0.98791 1.00006 1.02579 1.03717 1.06048 1.08324 1.10441 1.13041 1.15007 1.19703 1.19975 1.29829 1.38065 1.46420 1.54422 1.67785 5.05204 5.09622 5.10706 5.99887 7.29792 22.41688 22.46246 22.52478 22.58122 22.62442 31.44362 41.39741 41.41603 41.50618 191.50233 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 Br S O O O N C C C C C H H H H H H H H H H 0.097513 0.977183 -0.243232 -0.511611 -0.533743 -0.265010 -0.421403 -0.410133 -0.286766 -0.292584 -0.717840 0.264530 0.256423 0.255083 0.263683 0.226955 0.222917 0.232217 0.226500 0.325035 0.334282 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br S O O O N C C C C C 0.097513 0.977183 -0.243232 -0.511611 -0.533743 -0.265010 0.099550 0.108633 0.163106 0.166134 -0.058524 0.00000 -3.55254934e-01 -3.94894883e-01 -1.20634420e+00 1.34663925e+02 6.34176458e+00 1.13373554e+02 -7.15434932e+00 -3.10196434e+00 8.90690719e+01 -10.4161 0.0006 0.0009 0.0009 7.5884 13.6926 33.8168 40.4544 90.9312 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7729 39.1464 90.9066 96.6351 152.9292 170.6870 197.7723 221.4110 235.2059 301.1729 321.9666 361.1666 372.0779 405.4683 460.2876 476.6410 549.4557 619.4168 634.5123 775.6215 781.1523 804.4902 810.9483 819.9397 875.5585 930.8217 998.5150 1015.2864 1020.6840 1066.0115 1095.6780 1098.3837 1107.5388 1182.3649 1198.3480 1245.1777 1255.7103 1290.1262 1322.8117 1338.2533 1342.3096 1349.5461 1371.9120 1412.6515 1419.8150 1456.5161 1462.4142 2962.5345 2973.2615 2999.3463 3003.5584 3074.4690 3078.2363 3081.5375 3084.6018 3087.5117 3200.3393 7.6482 4.5737 4.8569 7.4948 3.4492 3.9200 11.0813 4.8434 4.4492 3.8071 3.6043 3.6768 4.9158 2.2526 6.0033 3.0749 5.2930 3.6712 3.0767 3.5711 4.1605 1.7728 3.5341 2.3264 2.9613 11.4527 2.5962 2.3456 1.9332 4.9199 1.1704 1.8366 4.5328 1.0738 1.1290 1.1616 1.2244 1.1327 1.2516 1.2122 1.3117 1.0833 1.2427 1.0805 1.0790 1.0762 1.0920 1.0674 1.0666 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