Gaussian 09 GINC-KIMIK2070 CBGUSER 000256003 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.87429999999995 0 1 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20BrBrO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29270.inp" -scrdir="/scratch/" chk=000256003.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 000256003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 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 3 0 2 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 9 10 8 6 8 15 7 8 16 9 11 12 10 13 14 17 18 19 20 1.9637 1.9637 1.2244 1.4788 1.4154 1.0185 1.4788 1.4154 1.0185 1.5282 1.1197 1.1127 1.5282 1.1197 1.1128 1.1001 1.1079 1.1001 1.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 8 4 4 4 9 9 11 5 5 5 10 10 13 3 3 4 1 1 1 6 6 17 2 2 2 7 7 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 15 15 8 16 16 9 11 12 11 12 12 10 13 14 13 14 14 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 117.298 116.0979 120.4539 117.2983 116.0983 120.454 111.1059 108.9414 108.1724 109.4937 111.4202 107.609 111.1073 108.9406 108.1722 109.4934 111.4203 107.6085 122.2375 122.2377 115.5248 107.876 108.5572 106.7153 113.0878 111.5478 108.8161 107.8776 108.5569 106.715 113.0875 111.5475 108.8157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 15 15 15 6 6 15 15 8 8 8 16 16 16 7 7 16 16 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 11 12 9 11 12 3 5 3 5 10 13 14 10 13 14 3 4 3 4 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 -71.906 48.8005 165.4978 80.7079 -158.5857 -41.8883 -13.6709 166.3269 -165.0379 14.9599 -71.9012 48.8054 165.5016 80.7145 -158.579 -41.8827 -13.6734 166.3289 -165.0423 14.9599 -37.5546 -157.6207 79.335 -157.9348 81.9991 -41.0452 83.1446 -36.9216 -159.9659 -37.5581 -157.6248 79.3318 -157.9382 81.9952 -41.0482 83.1419 -36.9248 -159.9682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 3081 NPrTT= 14745 LenC2= 3002 LenP2D= 10541. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 122 RedAO= T EigKep= 5.15D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00364 0.00393 0.00444 0.00650 0.01051 0.01269 0.01489 0.04013 0.04557 0.04988 0.05355 0.05392 0.05491 0.05644 0.05655 0.06233 0.09564 0.09799 0.12859 0.12963 0.15273 0.15463 0.15830 0.15859 0.16000 0.16003 0.16223 0.16710 0.21944 0.22034 0.22148 0.22254 0.22283 0.25000 0.25690 0.26626 0.29598 0.31595 0.31997 0.32311 0.32465 0.32827 0.32925 0.33295 0.33666 0.33816 0.34711 0.37260 0.42325 0.43168 0.44585 0.44937 0.82385 RFO step: Lambda=-3.69671277D-08. 1 2 3 0.00158035 0.00000107 0.00000000 0.00000084 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.85912 3.85912 2.40597 2.76247 2.63924 1.93010 2.76247 2.63924 1.93010 2.89648 2.09248 2.08864 2.89647 2.09248 2.08864 2.08018 2.07808 2.08018 2.07808 2.10540 2.05530 2.10963 2.10542 2.05530 2.10963 1.98861 1.85886 1.92244 1.87843 1.91933 1.89251 1.98860 1.85885 1.92245 1.87845 1.91933 1.89250 2.13933 2.13933 2.00452 1.93527 1.82505 1.83156 1.95776 1.96218 1.94306 1.93526 1.82505 1.83155 1.95776 1.96218 1.94307 -1.75886 0.30928 2.35805 1.21258 -3.00247 -0.95370 -0.03731 3.10423 -3.00342 0.13811 -1.75913 0.30901 2.35778 1.21243 -3.00262 -0.95385 -0.03732 3.10433 -3.00356 0.13809 -1.13325 3.11665 0.91099 3.09302 1.05974 -1.14593 1.03469 -0.99859 3.07894 -1.13323 3.11667 0.91100 3.09305 1.05977 -1.14590 1.03472 -0.99856 3.07896 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00009 0.00005 0.00004 0.00002 0.00005 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00016 -0.00002 0.00002 -0.00016 -0.00002 -0.00012 -0.00003 -0.00004 0.00011 0.00002 0.00006 -0.00012 -0.00003 -0.00003 0.00010 0.00002 0.00007 0.00005 0.00005 -0.00010 -0.00001 -0.00001 -0.00001 0.00017 -0.00005 -0.00010 -0.00001 -0.00001 -0.00001 0.00017 -0.00005 -0.00010 -0.00033 -0.00028 -0.00024 -0.00136 -0.00132 -0.00128 -0.00019 -0.00030 0.00090 0.00079 -0.00031 -0.00027 -0.00023 -0.00134 -0.00130 -0.00126 -0.00029 -0.00017 0.00079 0.00090 -0.00012 -0.00020 -0.00017 -0.00008 -0.00017 -0.00014 -0.00024 -0.00032 -0.00029 -0.00012 -0.00021 -0.00017 -0.00009 -0.00017 -0.00014 -0.00024 -0.00032 -0.00029 0.00010 0.00010 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00008 0.00002 0.00001 -0.00008 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00007 -0.00001 0.00003 -0.00007 0.00017 -0.00015 0.00013 -0.00010 -0.00001 -0.00007 0.00018 -0.00015 0.00013 -0.00010 -0.00001 -0.00007 0.00005 0.00005 -0.00009 0.00006 -0.00010 -0.00007 -0.00010 0.00011 0.00009 0.00006 -0.00010 -0.00007 -0.00010 0.00011 0.00009 -0.00113 -0.00125 -0.00135 -0.00144 -0.00156 -0.00166 0.00026 0.00040 0.00056 0.00071 -0.00108 -0.00120 -0.00130 -0.00144 -0.00155 -0.00166 0.00036 0.00022 0.00071 0.00057 0.00017 0.00033 0.00019 0.00032 0.00048 0.00034 0.00047 0.00063 0.00049 0.00017 0.00032 0.00019 0.00031 0.00047 0.00033 0.00046 0.00062 0.00048 0.00014 0.00013 -0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 -0.00007 0.00000 0.00001 -0.00007 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00013 -0.00008 0.00001 -0.00013 -0.00008 0.00005 -0.00018 0.00010 0.00001 0.00001 -0.00001 0.00006 -0.00017 0.00009 0.00001 0.00001 -0.00001 0.00009 0.00010 -0.00019 0.00005 -0.00012 -0.00008 0.00007 0.00006 -0.00001 0.00005 -0.00012 -0.00008 0.00007 0.00006 -0.00001 -0.00146 -0.00153 -0.00159 -0.00281 -0.00288 -0.00294 0.00007 0.00010 0.00146 0.00149 -0.00139 -0.00147 -0.00153 -0.00278 -0.00285 -0.00291 0.00007 0.00004 0.00150 0.00148 0.00006 0.00012 0.00003 0.00024 0.00030 0.00021 0.00024 0.00030 0.00020 0.00005 0.00012 0.00002 0.00023 0.00029 0.00020 0.00023 0.00029 0.00020 3.85925 3.85926 2.40593 2.76251 2.63928 1.93013 2.76251 2.63928 1.93013 2.89641 2.09247 2.08865 2.89640 2.09247 2.08865 2.08018 2.07809 2.08018 2.07809 2.10541 2.05516 2.10954 2.10542 2.05516 2.10954 1.98867 1.85868 1.92253 1.87844 1.91935 1.89250 1.98866 1.85867 1.92255 1.87845 1.91935 1.89249 2.13942 2.13943 2.00433 1.93532 1.82494 1.83147 1.95783 1.96224 1.94306 1.93532 1.82494 1.83147 1.95783 1.96224 1.94306 -1.76032 0.30774 2.35645 1.20977 -3.00535 -0.95664 -0.03724 3.10432 -3.00196 0.13961 -1.76053 0.30754 2.35625 1.20965 -3.00547 -0.95676 -0.03725 3.10437 -3.00206 0.13956 -1.13319 3.11678 0.91102 3.09326 1.06004 -1.14572 1.03493 -0.99829 3.07914 -1.13319 3.11679 0.91102 3.09327 1.06006 -1.14570 1.03495 -0.99827 3.07915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.004161 0.001580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163839e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 9 10 8 6 8 15 7 8 16 9 11 12 10 13 14 17 18 19 20 2.0422 2.0422 1.2732 1.4618 1.3966 1.0214 1.4618 1.3966 1.0214 1.5328 1.1073 1.1053 1.5327 1.1073 1.1053 1.1008 1.0997 1.1008 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 7 7 8 4 4 4 9 9 11 5 5 5 10 10 13 3 3 4 1 1 1 6 6 17 2 2 2 7 7 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 15 15 8 16 16 9 11 12 11 12 12 10 13 14 13 14 14 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 120.6308 117.7597 120.8726 120.6315 117.7599 120.8729 113.9391 106.5047 110.1475 107.6263 109.9698 108.4327 113.9384 106.504 110.1484 107.6271 109.9697 108.4325 122.5746 122.5747 114.8507 110.8825 104.5679 104.9405 112.1713 112.4246 111.3294 110.8825 104.5677 104.9402 112.1713 112.4249 111.3296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 15 15 15 6 6 15 15 8 8 8 16 16 16 7 7 16 16 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 11 12 9 11 12 3 5 3 5 10 13 14 10 13 14 3 4 3 4 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 -100.7754 17.7202 135.1062 69.4756 -172.0289 -54.6428 -2.1375 177.8592 -172.0832 7.9134 -100.7909 17.7047 135.0906 69.4672 -172.0372 -54.6513 -2.1384 177.865 -172.0915 7.9118 -64.9304 178.571 52.196 177.217 60.7184 -65.6567 59.2836 -57.215 176.41 -64.9296 178.5721 52.1965 177.2185 60.7202 -65.6554 59.2851 -57.2133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.87429999999995 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20BrBrO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.627403 0.000000 4.070838 4.070888 0.000000 2.898583 4.089371 2.313266 0.000000 4.089220 2.898717 2.313270 2.394369 0.000000 2.834343 5.346076 2.774695 1.478774 3.732087 0.000000 5.345953 2.834397 2.774717 3.732100 1.478781 4.943086 0.000000 3.504342 3.504427 1.224378 1.415374 1.415374 2.471811 2.471822 0.000000 1.963663 6.448792 3.216916 2.479828 4.268396 1.528165 5.411125 3.110179 0.000000 6.448686 1.963680 3.216902 4.268435 2.479866 5.411139 1.528179 3.110181 6.183863 0.000000 3.812610 5.329970 2.543355 2.124963 4.061813 1.119709 5.040691 2.674994 2.175094 5.265497 0.000000 3.246765 5.804317 3.818290 2.109827 4.503571 1.112748 5.803469 3.376352 2.194432 6.184990 1.801612 0.000000 5.329863 3.812663 2.543415 4.061832 2.124957 5.040702 1.119706 2.675026 5.265498 2.175100 5.043328 6.026259 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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 1.21160 0.76672 1.37019 1.11521 1.18248 0.55815 0.33249 0.40392 0.02972 0.02405 0.02627 1.21160 0.76673 1.37019 1.11556 1.18213 0.55815 0.33284 0.40358 0.02972 0.02405 0.02627 1.13240 0.85930 0.96564 0.83759 1.22998 1.05034 1.14567 0.43083 0.21248 0.40640 1.15917 0.83118 0.82159 0.72095 0.99609 0.96373 1.14216 0.22080 0.14264 0.39817 1.15917 0.83118 0.82159 0.72095 0.99609 0.96375 1.14214 0.22080 0.14267 0.39812 1.17433 0.81431 0.73241 0.61244 0.81258 0.92708 0.88772 0.06912 0.23432 0.10225 1.17433 0.81431 0.73241 0.61244 0.81257 0.92710 0.88770 0.06912 0.23429 0.10228 1.17447 0.81443 0.79367 0.12540 0.83854 0.86640 0.79858 0.07376 0.05349 0.11488 1.17442 0.81414 0.72908 0.79001 0.94954 0.83239 0.82839 0.24588 0.16521 0.13763 1.17442 0.81414 0.72908 0.79002 0.94953 0.83260 0.82818 0.24588 0.16532 0.13752 0.50085 0.22964 0.51088 0.25056 0.50085 0.22964 0.51087 0.25056 0.49534 0.19704 0.49534 0.19703 0.51082 0.20747 0.50467 0.18007 0.51082 0.20747 0.50467 0.18007 -0.0002 -0.7515 -0.0001 0.7515 -75.9249 -77.7498 -81.1717 -0.0053 13.8439 0.0017 2.3572 0.5323 -2.8895 -0.0053 13.8439 0.0017 0.1444 36.5781 0.1239 0.0548 52.5990 0.0352 0.0394 18.4315 0.0326 -3.5919 -3089.5787 -395.8086 -554.7592 -0.2647 354.6124 -0.1138 0.0051 225.3178 0.0304 -572.0466 -617.7297 -145.9025 0.0074 62.3140 -0.0573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.87429999999995 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20BrBrO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.218095 0.000000 5.248179 5.248415 0.000000 3.377829 5.310790 2.342281 0.000000 5.310673 3.377803 2.342281 2.353846 0.000000 2.958245 6.674054 2.833291 1.461834 3.717294 0.000000 6.673837 2.958243 2.833306 3.717301 1.461834 4.963548 0.000000 4.566306 4.566421 1.273185 1.396627 1.396624 2.483539 2.483545 0.000000 2.042157 7.778889 3.701617 2.510901 4.585222 1.532751 5.801108 3.442420 0.000000 7.778857 2.042160 3.701866 4.585338 2.510887 5.801301 1.532747 3.442543 6.882568 0.000000 3.938988 6.819378 2.346478 2.069483 3.894743 1.107291 4.912393 2.516109 2.145523 5.666550 0.000000 3.107201 7.017878 3.720998 2.114611 4.402505 1.105261 5.703401 3.288029 2.174414 6.355766 1.794891 0.000000 6.819115 3.938995 2.346405 3.894709 2.069475 4.912330 1.107292 2.516068 5.666297 2.145531 4.651042 5.761476 0.000000 7.017493 3.107210 3.720887 4.402453 2.114624 5.703297 1.105262 3.287971 6.355422 2.174410 5.761445 6.481610 1.794890 0.000000 3.093593 5.194232 3.251937 1.021366 2.542071 2.137986 4.002311 2.111323 2.905604 4.851117 2.986074 2.486448 4.409610 4.520368 0.000000 5.194187 3.093489 3.251944 2.542073 1.021366 4.002313 2.137987 2.111323 4.851061 2.905531 4.409634 4.520406 2.986076 2.486511 2.314783 0.000000 2.552055 8.759434 4.422520 3.464930 5.593056 2.198748 6.763640 4.363668 1.100784 7.793043 2.512903 2.525874 6.539440 7.367879 3.905723 5.899609 0.000000 2.556881 7.718663 3.442164 2.762699 4.379376 2.201035 5.440894 3.316538 1.099673 6.678406 2.548614 3.106088 5.196203 5.885905 3.216672 4.765248 1.817030 0.000000 8.759337 2.552055 4.422743 5.593156 3.464919 6.763812 2.198745 4.363772 7.792992 1.100784 6.539686 7.368214 2.512925 2.525859 5.899655 3.905665 8.684305 7.500396 0.000000 7.718815 2.556879 3.442577 4.379574 2.762690 5.441229 2.201035 3.316745 6.678584 1.099673 5.196589 5.886400 2.548618 3.106087 4.765360 3.216574 7.500641 6.605569 1.817032 0.000000 1.4190992 0.1564374 0.1455145 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= 121 121 121 121 121 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3081 NPrTT= 14745 LenC2= 2970 LenP2D= 10269. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 122 RedAO= T EigKep= 5.38D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -407.323560823773 -407.244936838502 0.078623985270 -407.462976606860 -0.218039768357 -407.486572677568 -0.023596070709 -407.526057936122 -0.039485258554 -407.529941140227 -0.003883204106 -407.530121340808 -0.000180200580 -407.530124963818 -0.000003623011 -407.530125207306 -0.000000243488 -407.530125253008 -0.000000045702 -407.530125257282 -0.000000004274 -407.530125257498 -0.000000000216 -407.530125257487 0.000000000011 -407.530125257 13 3.881361661415e+02 -1.949971565869e+03 6.496497291601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29189319. IVT= 64706 IEndB= 64706 NGot= 402653184 MDV= 374437223 LenX= 374437223 LenY= 374421898 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.77188439e-05 -2.95656820e-01 -5.01150552e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014869595 -0.013496946 0.020944609 0.014863097 -0.013472944 -0.020945611 0.000001905 0.063761828 0.000024694 0.009282356 0.013646656 -0.005264884 -0.009270456 0.013641215 0.005268225 0.010790544 -0.003666292 -0.013070840 -0.010789124 -0.003682158 0.013062236 -0.000002406 -0.070158363 -0.000024809 -0.002842852 0.021520459 -0.003672814 0.002836527 0.021515069 0.003692601 -0.002151596 -0.007624321 0.005634719 0.002270208 0.001954339 0.004748860 0.002151530 -0.007616164 -0.005640844 -0.002271174 0.001958936 -0.004749315 0.002732955 -0.001656507 -0.000002717 -0.002732184 -0.001655794 -0.000000131 -0.001160330 -0.002044499 -0.000243447 0.000363985 -0.005438462 -0.000918774 0.001160639 -0.002045432 0.000242476 -0.000364029 -0.005440620 0.000915765 0.070158363 0.014824591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -407.555245846793 -407.555264863041 -0.000019016248 -407.555264774820 0.000000088222 -407.555264981557 -0.000000206737 -407.555265017221 -0.000000035664 -407.555265020621 -0.000000003399 -407.555265020740 -0.000000000119 -407.555265020747 -0.000000000006 -407.555265021 8 3.879133034084e+02 -1.900852544512e+03 6.250332926480e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29184583. IVT= 64706 IEndB= 64706 NGot= 402653184 MDV= 374437223 LenX= 374437223 LenY= 374421898 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= 7503 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 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 -18.732253 -14.031020 -14.031016 -10.032105 -9.962315 -9.962311 -9.954703 -9.954696 -0.962258 -0.860648 -0.846190 -0.761220 -0.753692 -0.695370 -0.670184 -0.600666 -0.567348 -0.546018 -0.530727 -0.470935 -0.445147 -0.413699 -0.411556 -0.407572 -0.400169 -0.372889 -0.369245 -0.354786 -0.350520 -0.325303 -0.324128 -0.254337 -0.254037 -0.249760 -0.249682 -0.226221 -0.218767 -0.217921 -0.063628 -0.063130 0.000771 0.006900 0.032014 0.037163 0.038176 0.043443 0.057006 0.068411 0.092963 0.105070 0.112498 0.114534 0.116962 0.121836 0.150905 0.151739 0.163173 0.171260 0.176877 0.181727 0.190349 0.219633 0.237077 0.258846 0.259529 0.261137 0.289554 0.297902 0.299294 0.310761 0.325189 0.336668 0.365316 0.372494 0.385410 0.388828 0.421366 0.426631 0.437421 0.441948 0.458499 0.463182 0.464918 0.488364 0.493983 0.556182 0.557322 0.601248 0.630811 0.675409 0.721614 0.778448 0.810116 0.822473 0.835779 0.895035 0.897676 0.909447 0.979991 0.989236 0.991967 1.046636 1.066235 1.073890 1.101424 1.111303 1.126732 1.153449 1.290821 1.388932 1.422718 1.663652 6.026999 6.086873 22.353554 22.463731 22.483708 22.586562 22.594723 31.456293 31.487546 41.544847 29.118278 22.046062 22.046628 15.960893 15.958283 15.958594 15.958287 15.958946 2.312132 2.222712 1.847993 0.907146 0.838374 1.207540 1.334763 1.480921 1.429330 1.603437 1.369767 1.219970 1.139439 1.176925 1.344889 1.155391 1.080114 1.105709 1.336582 2.164483 1.334549 1.020157 1.149898 0.752131 0.771932 0.733223 0.728765 2.146813 1.781230 2.254362 1.290936 1.296893 2.258644 0.665751 0.312166 0.297670 0.408207 0.535382 0.371622 1.185206 1.332081 1.457266 1.150072 1.039119 1.033159 1.088600 1.057201 1.114513 1.405530 1.357475 1.207941 1.255682 1.338471 1.879826 1.121971 1.756335 1.010778 1.290951 1.416546 1.482653 1.472623 1.559304 1.942838 2.170613 1.573184 2.089790 2.908245 2.038516 1.254724 1.461180 1.194639 1.756403 1.051238 1.053963 1.246311 3.371577 1.652705 2.169355 2.047602 2.693430 2.093368 2.195791 2.215570 2.690944 2.765512 2.826752 2.831375 2.961786 2.859016 2.933197 2.921441 2.907306 2.813557 2.612121 2.508135 2.632390 2.633411 2.715012 2.679428 2.879189 2.803621 3.408922 3.777764 5.113335 2.953643 2.978102 57.396389 57.402835 57.403797 57.379863 57.380038 80.072348 80.074370 105.846984 3.879133034084D+02 PT1118S 2018-02-12T19:01:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br O N N C C C C C H H H H H H H H H H -0.020814 -0.020819 -0.270623 -0.396477 -0.396476 -0.366559 -0.366546 0.346365 -0.666704 -0.666696 0.269517 0.238569 0.269513 0.238563 0.307627 0.307629 0.281710 0.315257 0.281707 0.315256 0.00000 -9.96231 -9.95470 -9.95470 -0.96226 -0.86065 -0.84619 -0.76122 -0.75369 -0.69537 -0.67018 -0.60067 -0.56735 -0.54602 -0.53073 -0.47094 -0.44515 -0.41370 -0.41156 -0.40757 -0.40017 -0.37289 -0.36925 -0.35479 -0.35052 -0.32530 -0.32413 -0.25434 -0.25404 -0.24976 -0.24968 -0.22622 -0.21877 -0.21792 -0.06363 -0.06313 0.00077 0.00690 0.03201 0.03716 0.03818 0.04344 0.05701 0.06841 0.09296 0.10507 0.11250 0.11453 0.11696 0.12184 0.15091 0.15174 0.16317 0.17126 0.17688 0.18173 0.19035 0.21963 0.23708 0.25885 0.25953 0.26114 0.28955 0.29790 0.29929 0.31076 0.32519 0.33667 0.36532 0.37249 0.38541 0.38883 0.42137 0.42663 0.43742 0.44195 0.45850 0.46318 0.46492 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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 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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 1.21341 0.76693 1.31475 0.99226 1.34776 0.53727 0.23652 0.56172 0.02626 0.02165 0.02765 1.21341 0.76693 1.31473 0.99235 1.34769 0.53727 0.23660 0.56165 0.02626 0.02165 0.02765 1.13250 0.85925 0.96916 0.85567 1.26324 1.00865 1.11554 0.45732 0.23060 0.42671 1.15910 0.83128 0.81823 0.69674 0.98083 0.97005 1.17590 0.17763 0.14879 0.43165 1.15910 0.83128 0.81823 0.69674 0.98085 0.97008 1.17586 0.17764 0.14882 0.43162 1.17429 0.81431 0.73293 0.61448 0.80348 0.94485 0.89767 0.02213 0.22672 0.12080 1.17429 0.81431 0.73293 0.61448 0.80349 0.94489 0.89763 0.02212 0.22676 0.12075 1.17451 0.81452 0.79349 0.11099 0.84352 0.86175 0.78463 0.09591 0.04931 0.15056 1.17451 0.81413 0.73526 0.78658 0.91472 0.71322 0.94413 0.18554 0.13560 0.22037 1.17451 0.81413 0.73526 0.78658 0.91471 0.71327 0.94409 0.18551 0.13562 0.22039 0.50111 0.22483 0.51182 0.23833 0.50111 0.22483 0.51182 0.23833 0.49337 0.19893 0.49336 0.19893 0.50925 0.20897 0.50839 0.19396 0.50925 0.20897 0.50839 0.19396 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br O N N C C C C C H H H H H H H H H H -0.046180 -0.046179 -0.318641 -0.390197 -0.390201 -0.351679 -0.351666 0.320786 -0.624060 -0.624066 0.274057 0.249853 0.274061 0.249852 0.307703 0.307702 0.281778 0.297652 0.281780 0.297646 0.00000 4.95858643e-05 3.08961108e-02 -1.40133738e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0785 -0.0004 0.0785 -85.4021 -83.2056 -78.8495 -0.0017 6.9945 -0.0006 -2.9164 -0.7198 3.6362 -0.0017 6.9945 -0.0006 0.1612 76.5289 0.1174 0.0589 99.5082 0.0478 0.0458 37.0278 0.0285 -1.5003 -4956.5927 -690.5772 -246.0646 -0.2629 136.8577 -0.0858 -0.0796 63.8476 -0.0995 -888.7847 -817.2348 -160.2806 -0.0458 14.9272 -0.0395 0 -407.555265 8.521E-9 1.646E-5 -2.168244,-0.5351698,2.7034139,-0.0012765,5.2002632,-0.0004548 C01 [X(C5H10Br2N2O1)] 0.0000496 0.0308961 -0.0001401 @ -0.000019479 -0.000007184 0.000007276 0.000019418 -0.000007191 -0.000007103 0.000001332 0.000002815 -0.000003311 0.000020123 -0.000004636 -0.000044214 -0.000018422 -0.000005511 0.000041389 -0.000019195 -0.000031179 0.000031296 0.000019351 -0.000030817 -0.000032777 -0.000003926 0.000029756 0.000007944 0.000030229 0.000016525 -0.000019593 -0.000029451 0.000016575 0.000019478 0.000002212 0.000004407 0.000006025 0.000002747 0.000011638 -0.000005925 -0.000002066 0.000004202 -0.000006039 -0.000003145 0.000011249 0.000005784 -0.000002929 0.000002516 0.000024653 0.000003090 0.000002731 -0.000024855 -0.000005942 -0.000003757 -0.000007480 -0.000005708 -0.000004119 0.000000690 0.000006081 -0.000003735 0.000007324 0.000005680 -0.000004283 -0.000000562 263.87429999999995 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20BrBrO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000256003 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H10Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.87429999999995 0 1 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20BrBrO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29946.inp" -scrdir="/scratch/" chk=000256003-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 000256003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 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 3 0 2 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 (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| 0.000057 0.000022 0.019244 0.008199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.046559e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.3506910239 122 270 122 38 38 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.87429999999995 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20BrBrO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.218094 0.000000 5.248179 5.248415 0.000000 3.377828 5.310791 2.342281 0.000000 5.310673 3.377803 2.342281 2.353847 0.000000 2.958245 6.674054 2.833291 1.461834 3.717294 0.000000 6.673837 2.958243 2.833306 3.717300 1.461832 4.963547 0.000000 4.566305 4.566421 1.273185 1.396626 1.396625 2.483539 2.483545 0.000000 2.042157 7.778889 3.701616 2.510900 4.585222 1.532751 5.801107 3.442419 0.000000 7.778857 2.042160 3.701867 4.585339 2.510887 5.801301 1.532748 3.442544 6.882568 0.000000 3.938988 6.819377 2.346478 2.069483 3.894742 1.107290 4.912392 2.516109 2.145523 5.666549 0.000000 3.107200 7.017878 3.720998 2.114611 4.402505 1.105261 5.703400 3.288028 2.174414 6.355766 1.794891 0.000000 6.819114 3.938996 2.346406 3.894709 2.069474 4.912331 1.107292 2.516069 5.666296 2.145532 4.651042 5.761476 0.000000 7.017493 3.107210 3.720887 4.402454 2.114623 5.703298 1.105262 3.287971 6.355422 2.174409 5.761445 6.481610 1.794890 0.000000 3.093593 5.194232 3.251937 1.021365 2.542072 2.137986 4.002310 2.111322 2.905604 4.851117 2.986074 2.486448 4.409610 4.520368 0.000000 5.194187 3.093490 3.251944 2.542073 1.021367 4.002313 2.137987 2.111323 4.851060 2.905531 4.409633 4.520406 2.986076 2.486511 2.314782 0.000000 2.552055 8.759434 4.422519 3.464929 5.593055 2.198748 6.763639 4.363667 1.100784 7.793042 2.512904 2.525874 6.539440 7.367879 3.905723 5.899608 0.000000 2.556881 7.718663 3.442164 2.762699 4.379377 2.201036 5.440894 3.316538 1.099674 6.678407 2.548614 3.106088 5.196203 5.885905 3.216673 4.765248 1.817030 0.000000 8.759337 2.552055 4.422743 5.593156 3.464919 6.763812 2.198745 4.363772 7.792991 1.100784 6.539685 7.368213 2.512925 2.525858 5.899654 3.905665 8.684304 7.500396 0.000000 7.718815 2.556880 3.442577 4.379575 2.762689 5.441229 2.201035 3.316745 6.678584 1.099673 5.196589 5.886400 2.548618 3.106087 4.765360 3.216574 7.500641 6.605570 1.817032 0.000000 C5H10Br2N2O 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 0 263.87429999999995 AuxInfo=1/0/N:9,10,6,7,8,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,10.1/rA:20BrBrO1NNCCC3CCHHHHHHHHHH/rB:;;;;s4;s5;s3s4s5;s1s6;s2s7;s6;s6;s7;s7;s4;s5;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.4190992 0.1564374 0.1455145 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= 3081 NPrTT= 14745 LenC2= 2970 LenP2D= 10269. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 122 RedAO= T EigKep= 5.38D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -407.349031065305 -407.200726688216 0.148304377089 -407.468075164305 -0.267348476089 -407.528921337568 -0.060846173263 -407.551258900521 -0.022337562953 -407.555084924626 -0.003826024106 -407.555260849289 -0.000175924662 -407.555264201421 -0.000003352132 -407.555264517399 -0.000000315978 -407.555264556416 -0.000000039018 -407.555264559199 -0.000000002783 -407.555264559245 -0.000000000046 -407.555264559258 -0.000000000013 -407.555264559 13 3.879133607634e+02 -1.900852666970e+03 6.250333506234e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29184783. IVT= 64906 IEndB= 64906 NGot= 402653184 MDV= 374437023 LenX= 374437023 LenY= 374421698 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652858 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29175083. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 62 vectors produced by pass 0 Test12= 5.07D-15 1.59D-09 XBig12= 1.75D+02 5.86D+00. AX will form 62 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.07D-15 1.59D-09 XBig12= 6.26D+01 2.40D+00. 60 vectors produced by pass 2 Test12= 5.07D-15 1.59D-09 XBig12= 3.59D-01 8.00D-02. 60 vectors produced by pass 3 Test12= 5.07D-15 1.59D-09 XBig12= 1.92D-04 1.68D-03. 36 vectors produced by pass 4 Test12= 5.07D-15 1.59D-09 XBig12= 2.05D-08 1.79D-05. 3 vectors produced by pass 5 Test12= 5.07D-15 1.59D-09 XBig12= 1.47D-12 1.73D-07. 1 vectors produced by pass 6 Test12= 5.07D-15 1.59D-09 XBig12= 2.77D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 282 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.096 0.015 114.279 3.150 -0.005 65.251 148.175 0.006 228.313 6.427 -0.009 99.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT521S 2018-02-12T19:03:38.000+01:00 -18.73225 -14.03102 -14.03101 -10.03211 -9.96231 -9.96231 -9.95470 -9.95470 -0.96226 -0.86065 -0.84619 -0.76122 -0.75369 -0.69537 -0.67018 -0.60067 -0.56735 -0.54602 -0.53073 -0.47093 -0.44515 -0.41370 -0.41156 -0.40757 -0.40017 -0.37289 -0.36925 -0.35478 -0.35052 -0.32530 -0.32413 -0.25434 -0.25404 -0.24976 -0.24968 -0.22622 -0.21876 -0.21792 -0.06363 -0.06313 0.00077 0.00689 0.03200 0.03714 0.03816 0.04344 0.05699 0.06840 0.09296 0.10507 0.11250 0.11454 0.11697 0.12185 0.15091 0.15174 0.16318 0.17126 0.17687 0.18172 0.19035 0.21963 0.23707 0.25885 0.25954 0.26115 0.28956 0.29790 0.29930 0.31078 0.32519 0.33667 0.36532 0.37248 0.38540 0.38884 0.42137 0.42663 0.43743 0.44192 0.45850 0.46317 0.46492 0.48837 0.49399 0.55617 0.55731 0.60124 0.63081 0.67541 0.72161 0.77842 0.81012 0.82246 0.83577 0.89503 0.89768 0.90944 0.97999 0.98923 0.99196 1.04663 1.06623 1.07389 1.10143 1.11130 1.12673 1.15344 1.29082 1.38893 1.42274 1.66365 6.02701 6.08689 22.35355 22.46373 22.48371 22.58657 22.59473 31.45630 31.48755 41.54485 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 Br Br O N N C C C C C H H H H H H H H H H -0.046183 -0.046182 -0.318630 -0.390177 -0.390182 -0.351690 -0.351677 0.320709 -0.624019 -0.624024 0.274058 0.249848 0.274061 0.249848 0.307702 0.307701 0.281775 0.297645 0.281777 0.297639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br O N N C C C C C -0.046183 -0.046182 -0.318630 -0.082475 -0.082480 0.172216 0.172232 0.320709 -0.044598 -0.044609 0.00000 -5.43808582e-05 3.09167493e-02 1.47059964e-04 1.20095742e+02 1.46564477e-02 1.14279289e+02 3.15043374e+00 -4.97557707e-03 6.52506316e+01 -5.5123 0.0006 0.0010 0.0010 2.5616 9.7816 13.6213 26.0169 32.4796 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 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 13.6061 25.2649 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