Gaussian 09 GINC-KIMIK2131 CBGUSER 000095032 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.03449999999987 0 1 AuxInfo=1/0/N:10,9,15,13,14,11,12,5,6,8,7,1,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26BrO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s1s5s7;s3;s5;s6;s6;s11;s12;s13s14;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8139.inp" -scrdir="/scratch/" chk=000095032.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 6 6 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 8 7 4 5 9 6 7 8 10 11 12 8 16 17 18 19 20 21 13 22 14 23 15 24 15 25 26 1.8301 1.2206 1.4036 1.3946 1.4596 1.4175 1.399 1.3406 1.493 1.3982 1.3983 1.4917 1.0963 1.0951 1.0926 1.0946 1.0937 1.095 1.395 1.0851 1.395 1.0862 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 5 3 3 6 3 3 8 4 4 11 2 2 4 1 1 5 3 3 3 16 16 17 5 5 5 19 19 20 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 9 9 6 7 7 8 10 10 11 12 12 4 8 8 5 7 7 16 17 18 17 18 18 19 20 21 20 21 21 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26 107.3367 118.4178 120.8734 123.3693 108.2099 126.6316 111.9411 120.7053 127.316 120.2607 120.2281 119.5111 130.0441 123.256 106.5499 131.2467 123.0422 105.711 110.3197 110.0539 113.687 108.3011 106.8682 107.4108 110.6882 112.4978 110.1865 107.6071 108.4023 107.301 120.2506 122.0327 117.6927 120.246 122.0945 117.6175 119.9926 120.0339 119.9723 119.9918 120.0352 119.9709 120.0079 120.0008 119.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 7 7 3 3 6 6 3 3 10 10 3 3 3 8 8 8 4 4 12 12 4 4 11 11 2 2 4 4 6 6 22 22 6 6 23 23 11 11 24 24 12 12 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 7 6 7 8 10 8 10 16 17 18 16 17 18 11 12 11 12 2 8 2 8 1 7 1 7 19 20 21 19 20 21 13 22 13 22 14 23 14 23 1 5 1 5 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 160.4711 -5.1752 -58.2565 136.0973 4.0145 -178.0586 -136.114 41.813 -85.6506 154.9014 34.3722 50.2595 -69.1885 170.2823 167.064 -12.9856 -30.0008 149.9497 179.9813 4.406 14.9324 -160.6428 178.6354 -1.2391 0.8767 -178.9978 -65.4128 174.1644 54.4796 112.1692 -8.2536 -127.9385 179.949 -1.8751 -0.0018 178.1741 -179.9525 -2.3674 -0.0017 177.5834 2.1706 -177.942 178.1204 -1.9921 0.0041 179.6108 -178.2495 1.3573 0.0028 179.472 -177.6883 1.7809 -0.003 -179.9689 -179.6099 0.4241 -0.0005 179.9655 -179.47 0.4959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6216 NPrTT= 31458 LenC2= 5856 LenP2D= 20025. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 8.22D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00285 0.01361 0.01497 0.01714 0.01843 0.01947 0.01993 0.02090 0.02137 0.02155 0.02157 0.02157 0.02159 0.02165 0.02172 0.02607 0.02943 0.04277 0.07143 0.07345 0.07427 0.07705 0.14432 0.15919 0.15978 0.15998 0.16000 0.16001 0.16004 0.16022 0.16083 0.16111 0.16160 0.18163 0.20990 0.21996 0.22080 0.22597 0.23377 0.23847 0.24165 0.24690 0.24970 0.25699 0.28539 0.32662 0.33348 0.34058 0.34225 0.34241 0.34405 0.34445 0.34621 0.35257 0.35266 0.35292 0.35372 0.35482 0.36194 0.41248 0.42109 0.42273 0.42844 0.44208 0.45788 0.46264 0.46509 0.46603 0.48630 0.56373 0.93374 RFO step: Lambda=-6.79855467D-08. 1 2 3 0.00107240 0.00000152 0.00000000 0.00000147 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.62401 2.38266 2.71050 2.66807 2.80276 2.70076 2.73510 2.61458 2.83311 2.67983 2.68221 2.77091 2.09322 2.08062 2.07913 2.09124 2.08137 2.08787 2.66568 2.06398 2.66655 2.06970 2.67345 2.06999 2.67229 2.07057 2.06958 1.86578 2.02919 2.10444 2.10132 1.92172 2.18927 1.90261 2.10954 2.27093 2.07333 2.10953 2.10017 2.18061 2.30197 1.80008 2.21540 2.13540 1.93156 1.94959 1.89101 1.91156 1.91368 1.90286 1.89437 1.95449 1.90984 1.94356 1.87761 1.88588 1.89020 2.08242 2.08607 2.11445 2.08774 2.08973 2.10503 2.10811 2.08015 2.09491 2.10207 2.08444 2.09650 2.08552 2.09902 2.09861 2.84007 0.07335 -1.03511 2.48135 -0.07041 3.05649 -2.44026 0.68664 -1.15589 3.01756 0.95405 1.14655 -0.96319 -3.02670 2.74563 -0.41542 -0.83163 2.29051 3.06352 -0.04667 0.31998 -2.79021 -3.05563 0.04259 0.10245 -3.08251 -1.23614 2.96676 0.87765 1.88729 -0.19300 -2.28211 3.12923 0.01137 0.00698 -3.11088 3.13723 -0.04351 -0.02411 3.07833 -0.00371 -3.10428 3.10330 0.00273 0.01460 -3.13299 3.13206 -0.01553 0.01989 3.14156 -3.08220 0.03946 -0.01882 3.13213 3.12882 -0.00342 0.00137 3.13361 -3.12016 0.01208 -0.00002 -0.00015 0.00004 0.00001 0.00005 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00020 0.00014 0.00004 0.00026 -0.00008 -0.00002 -0.00007 0.00002 -0.00003 0.00000 0.00018 -0.00007 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00003 0.00003 -0.00005 -0.00035 -0.00012 -0.00004 0.00001 0.00013 0.00008 -0.00020 0.00012 0.00002 -0.00001 -0.00001 0.00009 -0.00008 0.00000 -0.00024 0.00027 -0.00003 -0.00016 -0.00008 -0.00015 0.00016 0.00018 0.00004 -0.00014 0.00020 0.00003 -0.00009 0.00004 -0.00006 0.00006 0.00005 -0.00011 0.00001 -0.00011 0.00011 -0.00011 0.00020 -0.00009 -0.00006 0.00015 -0.00009 0.00010 -0.00006 -0.00005 0.00024 -0.00005 -0.00035 -0.00064 0.00005 -0.00009 0.00078 0.00065 0.00052 0.00047 0.00055 -0.00014 -0.00020 -0.00012 -0.00031 -0.00021 0.00000 0.00010 0.00000 0.00003 -0.00027 -0.00023 -0.00002 -0.00003 0.00013 0.00013 -0.00262 -0.00256 -0.00264 -0.00279 -0.00273 -0.00281 -0.00008 -0.00021 -0.00019 -0.00031 0.00009 0.00025 0.00019 0.00036 0.00001 0.00003 -0.00002 0.00000 0.00004 0.00001 0.00017 0.00014 -0.00006 -0.00009 -0.00022 -0.00025 0.00009 0.00004 0.00012 0.00007 -0.00008 -0.00003 -0.00005 0.00000 0.00001 -0.00002 0.00005 0.00005 0.00007 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00010 -0.00013 -0.00012 -0.00010 0.00007 -0.00012 0.00006 -0.00007 0.00001 -0.00003 0.00001 0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00005 0.00000 0.00001 0.00004 0.00002 -0.00004 -0.00003 0.00000 0.00001 -0.00005 -0.00005 -0.00001 0.00004 0.00006 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00006 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00030 0.00009 -0.00072 -0.00033 -0.00006 0.00011 0.00039 0.00056 0.00031 0.00033 0.00029 -0.00016 -0.00014 -0.00018 0.00077 0.00058 0.00036 0.00016 0.00002 -0.00009 0.00043 0.00032 0.00007 0.00001 -0.00011 -0.00018 -0.00097 -0.00093 -0.00095 -0.00076 -0.00073 -0.00074 -0.00006 -0.00006 0.00014 0.00013 0.00002 0.00009 -0.00017 -0.00011 -0.00014 -0.00008 -0.00001 0.00005 -0.00004 -0.00003 -0.00003 -0.00002 0.00011 0.00010 0.00005 0.00003 -0.00002 0.00004 -0.00003 0.00003 -0.00002 -0.00008 0.00000 -0.00006 -0.00011 -0.00022 0.00020 0.00009 0.00033 -0.00006 -0.00004 -0.00010 -0.00001 -0.00005 0.00000 0.00019 -0.00006 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00015 -0.00048 -0.00024 -0.00014 0.00008 0.00001 0.00014 -0.00027 0.00013 -0.00001 -0.00001 0.00002 0.00015 -0.00012 -0.00003 -0.00019 0.00022 -0.00004 -0.00015 -0.00004 -0.00013 0.00012 0.00016 0.00005 -0.00012 0.00015 -0.00002 -0.00009 0.00008 0.00001 0.00003 0.00008 -0.00011 0.00000 -0.00008 0.00009 -0.00008 0.00014 -0.00006 -0.00004 0.00012 -0.00007 0.00008 -0.00003 -0.00004 -0.00006 0.00004 -0.00107 -0.00097 -0.00001 0.00002 0.00117 0.00121 0.00083 0.00080 0.00084 -0.00031 -0.00034 -0.00030 0.00046 0.00037 0.00035 0.00026 0.00002 -0.00005 0.00017 0.00009 0.00005 -0.00002 0.00001 -0.00005 -0.00359 -0.00349 -0.00359 -0.00355 -0.00345 -0.00355 -0.00014 -0.00027 -0.00005 -0.00018 0.00011 0.00034 0.00002 0.00025 -0.00012 -0.00005 -0.00003 0.00005 0.00000 -0.00001 0.00014 0.00013 0.00006 0.00001 -0.00017 -0.00022 0.00007 0.00008 0.00008 0.00009 -0.00010 -0.00011 -0.00005 -0.00006 3.62390 2.38244 2.71069 2.66816 2.80309 2.70070 2.73505 2.61448 2.83310 2.67978 2.68221 2.77111 2.09316 2.08060 2.07912 2.09126 2.08137 2.08784 2.66568 2.06400 2.66652 2.06970 2.67346 2.06997 2.67229 2.07055 2.06959 1.86563 2.02870 2.10420 2.10118 1.92180 2.18928 1.90274 2.10927 2.27106 2.07332 2.10952 2.10018 2.18077 2.30185 1.80005 2.21521 2.13561 1.93152 1.94944 1.89098 1.91142 1.91380 1.90302 1.89442 1.95437 1.90999 1.94354 1.87752 1.88596 1.89021 2.08245 2.08615 2.11434 2.08775 2.08965 2.10512 2.10803 2.08029 2.09485 2.10202 2.08456 2.09643 2.08560 2.09898 2.09856 2.84001 0.07339 -1.03618 2.48038 -0.07042 3.05651 -2.43909 0.68784 -1.15506 3.01836 0.95489 1.14624 -0.96353 -3.02699 2.74609 -0.41505 -0.83127 2.29078 3.06354 -0.04673 0.32015 -2.79012 -3.05559 0.04257 0.10246 -3.08256 -1.23973 2.96326 0.87406 1.88374 -0.19645 -2.28565 3.12909 0.01110 0.00693 -3.11106 3.13734 -0.04318 -0.02410 3.07857 -0.00384 -3.10433 3.10327 0.00278 0.01460 -3.13300 3.13220 -0.01540 0.01995 3.14157 -3.08237 0.03925 -0.01875 3.13221 3.12890 -0.00333 0.00127 3.13350 -3.12021 0.01202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000017 0.007096 0.001072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.204247e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 6 6 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 8 7 4 5 9 6 7 8 10 11 12 8 16 17 18 19 20 21 13 22 14 23 15 24 15 25 26 1.9177 1.2609 1.4343 1.4119 1.4832 1.4292 1.4474 1.3836 1.4992 1.4181 1.4194 1.4663 1.1077 1.101 1.1002 1.1066 1.1014 1.1049 1.4106 1.0922 1.4111 1.0952 1.4147 1.0954 1.4141 1.0957 1.0952 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 5 3 3 6 3 3 8 4 4 11 2 2 4 1 1 5 3 3 3 16 16 17 5 5 5 19 19 20 6 6 13 6 6 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 9 9 6 7 7 8 10 10 11 12 12 4 8 8 5 7 7 16 17 18 17 18 18 19 20 21 20 21 21 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26 106.9016 116.2639 120.5756 120.3965 110.1065 125.4357 109.0112 120.8675 130.1147 118.793 120.8669 120.3307 124.9399 131.8931 103.1368 126.9329 122.3492 110.6701 111.7033 108.347 109.5242 109.6456 109.0257 108.5395 111.9841 109.4255 111.3577 107.579 108.0528 108.3007 119.3138 119.5231 121.1488 119.6189 119.733 120.6096 120.7858 119.1837 120.0296 120.4396 119.4297 120.1208 119.4917 120.2648 120.2413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 7 7 3 3 6 6 3 3 10 10 3 3 3 8 8 8 4 4 12 12 4 4 11 11 2 2 4 4 6 6 22 22 6 6 23 23 11 11 24 24 12 12 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 7 6 7 8 10 8 10 16 17 18 16 17 18 11 12 11 12 2 8 2 8 1 7 1 7 19 20 21 19 20 21 13 22 13 22 14 23 14 23 1 5 1 5 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 162.7241 4.2027 -59.3075 142.1711 -4.0344 175.1237 -139.8168 39.3414 -66.2278 172.8933 54.663 65.6923 -55.1866 -173.4169 157.3128 -23.8018 -47.6486 131.2368 175.5267 -2.6741 18.3335 -159.8673 -175.0749 2.4404 5.8699 -176.6147 -70.8256 169.9828 50.2857 108.1336 -11.058 -130.7551 179.2915 0.6513 0.3999 -178.2403 179.75 -2.4932 -1.3817 176.3752 -0.2129 -177.862 177.8057 0.1566 0.8363 -179.507 179.4537 -0.8896 1.1396 179.9979 -176.5972 2.2611 -1.0781 179.458 179.268 -0.1959 0.0784 179.5424 -178.772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.03449999999987 AuxInfo=1/0/N:10,9,15,13,14,11,12,5,6,8,7,1,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26BrO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s1s5s7;s3;s5;s6;s6;s11;s12;s13s14;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.200728 0.000000 4.066965 3.467338 0.000000 4.074897 2.375771 1.403611 0.000000 2.895112 3.422201 1.394602 2.254251 0.000000 5.367754 3.048628 2.483543 1.417464 3.591381 0.000000 2.924271 1.220635 2.270337 1.398952 2.259551 2.516468 0.000000 1.830073 2.390008 2.267039 2.317565 1.340647 3.678931 1.491703 0.000000 5.232467 4.645781 1.459645 2.459818 2.482864 3.119719 3.507240 3.515002 0.000000 3.457473 4.846540 2.510016 3.675930 1.492965 4.932440 3.728524 2.540272 3.043785 0.000000 5.911150 2.996305 3.737330 2.441622 4.682886 1.398165 3.018765 4.443036 4.350365 6.114550 0.000000 6.381191 4.375378 2.906159 2.441312 4.187948 1.398269 3.715725 4.620157 3.179051 5.284211 2.415796 0.000000 7.269218 4.296170 4.897667 3.718486 5.958942 2.421960 4.393928 5.801832 5.332904 7.342986 1.394953 2.789720 0.000000 7.656367 5.350136 4.297055 3.718265 5.578355 2.421993 4.899039 5.938571 4.429393 6.667366 2.789675 1.394953 2.415982 0.000000 8.042285 5.317771 5.121931 4.214007 6.332570 2.796543 5.171934 6.436022 5.365192 7.579597 2.415863 2.415962 1.394749 1.394875 0.000000 5.166820 4.794558 2.108061 2.946213 2.729349 3.760112 3.721770 3.619084 1.096335 3.173260 4.806011 4.063631 5.861905 5.270324 6.058008 0.000000 5.713432 5.532016 2.103839 3.338867 2.850026 3.955820 4.342626 4.094374 1.095131 2.901138 5.271631 3.726369 6.173257 4.919697 6.026127 1.776311 0.000000 6.069480 4.937542 2.146115 2.659577 3.410145 2.800114 3.924789 4.286076 1.092622 4.110919 3.939894 2.613380 4.708438 3.670872 4.598310 1.758111 1.763295 0.000000 4.111597 5.409876 2.860434 4.100097 2.140537 5.328194 4.278782 3.202896 2.882825 1.094644 6.504417 5.646598 7.719556 7.011926 7.938455 2.711762 2.661178 3.967337 0.000000 3.008436 5.115916 3.428245 4.409829 2.162132 5.731828 4.142681 2.728852 4.097612 1.093723 6.819905 6.198619 8.098854 7.583044 8.431177 4.123401 3.989671 5.165280 1.766005 0.000000 4.266323 5.455717 2.780951 4.035918 2.134543 5.107852 4.311103 3.277491 3.230993 1.095013 6.395064 5.188996 7.511876 6.515826 7.563454 3.639718 2.784295 4.209163 1.775977 1.762844 0.000000 5.519197 2.401081 4.089740 2.705442 4.793823 2.177582 2.792038 4.279462 4.806533 6.275683 1.085142 3.413741 2.128466 3.873905 3.382950 5.070356 5.805438 4.545858 6.659721 6.860746 6.713623 0.000000 6.375499 4.888872 2.618513 2.706542 3.882680 2.179198 4.019551 4.594276 2.736107 4.730741 3.414983 1.086198 3.874754 2.128499 3.383373 3.769697 2.990655 2.307339 5.076303 5.697956 4.462660 4.338314 0.000000 7.861028 4.734479 5.852038 4.593681 6.835316 3.405745 5.066386 6.532949 6.306282 8.261729 2.154553 3.875800 1.086093 3.400000 2.153714 6.744888 7.192517 5.685731 8.636038 8.966169 8.493226 2.443045 4.960779 0.000000 8.486933 6.361468 4.943070 4.593430 6.237480 3.405848 5.830929 6.746328 4.912277 7.170674 3.875792 2.154606 3.400010 1.086142 2.153852 5.818279 5.200685 4.113918 7.487992 8.123250 6.875259 4.959988 2.442406 4.296574 0.000000 9.100666 6.314064 6.184154 5.300056 7.408258 3.882592 6.236495 7.514564 6.356299 8.633035 3.400099 3.400125 2.153980 2.153992 1.086049 7.048413 6.968330 5.525353 8.982474 9.494605 8.573524 4.273680 4.273738 2.480388 2.480363 0.000000 1.0220449 0.2510682 0.2086324 -9.96115 -9.95168 -9.93888 -9.91467 -9.91140 -9.90990 -9.90654 -9.90357 -9.90322 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72751 -14.08158 -14.07998 -9.99629 -9.96322 -9.96115 -9.95168 -9.93888 -9.91467 -9.91140 -9.90990 -9.90654 -9.90357 -9.90322 -1.00525 -0.94945 -0.83359 -0.79288 -0.78234 -0.73902 -0.70410 -0.68837 -0.65587 -0.64105 -0.58150 -0.57499 -0.54002 -0.51866 -0.49174 -0.47058 -0.44929 -0.44295 -0.41398 -0.40526 -0.40425 -0.39884 -0.39350 -0.38822 -0.37797 -0.37551 -0.36705 -0.34795 -0.34231 -0.32204 -0.31250 -0.30133 -0.29820 -0.25810 -0.25631 -0.23533 -0.20982 -0.20365 -0.17944 -0.05608 -0.04074 -0.02682 -0.01240 0.03830 0.04391 0.05353 0.05713 0.06259 0.08385 0.08744 0.09505 0.10742 0.11552 0.11993 0.13147 0.13348 0.13921 0.14801 0.15926 0.16833 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4.800420 2.174958 2.879702 4.292143 4.626844 6.256942 1.092212 3.446306 2.185554 3.925084 3.451254 4.592716 5.700305 4.469371 6.553294 6.847935 6.767616 0.000000 6.230434 4.714982 2.622778 2.710262 3.843484 2.180853 3.932363 4.437958 2.940517 4.755108 3.449861 1.095237 3.919665 2.182782 3.446688 3.892952 3.400635 2.395616 5.262485 5.637480 4.487101 4.344395 0.000000 8.056215 4.761636 5.858092 4.615321 6.900674 3.431192 5.160117 6.578187 6.178850 8.315490 2.167169 3.920858 1.095394 3.437964 2.180003 6.294234 7.207693 5.598791 8.628081 9.020672 8.613189 2.509839 5.014774 0.000000 8.450542 6.224764 4.979016 4.644361 6.272111 3.437406 5.823429 6.681553 5.018632 7.248412 3.928692 2.170501 3.438910 1.095698 2.180682 5.776372 5.546082 4.106889 7.680768 8.140035 6.961492 5.020659 2.507439 4.347217 0.000000 9.198489 6.249085 6.217151 5.353337 7.478489 3.924317 6.293117 7.521743 6.333932 8.718445 3.447437 3.444241 2.182343 2.181540 1.095175 6.766228 7.151217 5.460253 9.088426 9.553448 8.699858 4.356694 4.352384 2.514883 2.515568 0.000000 0.9833179 0.2440613 0.2051358 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6216 NPrTT= 31458 LenC2= 5849 LenP2D= 19950. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 9.38D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -622.696646696792 -622.442779921738 0.253866775054 -622.901853966091 -0.459074044353 -622.973606170730 -0.071752204639 -623.016822470782 -0.043216300052 -623.024029462440 -0.007206991658 -623.024628701199 -0.000599238759 -623.024715624720 -0.000086923522 -623.024722943233 -0.000007318513 -623.024723492491 -0.000000549257 -623.024723581216 -0.000000088725 -623.024723590484 -0.000000009268 -623.024723591370 -0.000000000887 -623.024723591427 -0.000000000057 -623.024723591433 -0.000000000005 -623.024723591 15 6.121044879617e+02 -3.314684294813e+03 1.145000821746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018562. IVT= 110811 IEndB= 110811 NGot= 4160749568 MDV= 4047364932 LenX= 4047364932 LenY= 4047334562 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.13568682e-01 -2.44945376e+00 3.47997678e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.026029920 0.018880822 -0.006171056 -0.031340565 0.061371803 0.004925060 -0.012532628 -0.016817014 -0.019730653 -0.005891502 0.006180247 0.011652323 0.028105291 -0.035417943 -0.001619747 0.012410829 -0.004897816 0.001570882 0.044646071 -0.013737590 -0.009917366 -0.046420591 0.004131737 0.009977312 0.004855020 -0.007969872 0.008880967 -0.004236535 -0.005828648 0.001105805 -0.000068787 0.018302455 0.011474661 -0.000342588 -0.015824192 -0.007788242 -0.002116742 0.002824373 -0.000051795 -0.003236980 -0.004380608 -0.001666748 -0.016856459 -0.000478060 -0.002116157 0.003535902 -0.000237740 0.008800387 0.001980937 -0.003645973 -0.003291036 -0.005670991 0.004351345 -0.004353104 0.002874892 -0.006167488 0.005423292 0.001952068 0.005866640 -0.000036833 -0.001331313 -0.006205960 -0.003918967 0.007689810 0.002096385 -0.000431229 0.006604333 -0.002271652 -0.001412915 -0.001960950 0.005393764 0.001788709 -0.002040276 -0.005360231 -0.002389065 -0.006638166 -0.000158781 -0.000704483 0.061371803 0.014135083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.045575831804 -623.045588055418 -0.000012223614 -623.045588018458 0.000000036960 -623.045588080649 -0.000000062191 -623.045588085361 -0.000000004712 -623.045588087452 -0.000000002091 -623.045588087566 -0.000000000114 -623.045588087576 -0.000000000010 -623.045588087581 -0.000000000005 -623.045588088 9 6.111768810389e+02 -3.290598289189e+03 1.133547762397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018562. IVT= 110811 IEndB= 110811 NGot= 4160749568 MDV= 4047364932 LenX= 4047364932 LenY= 4047334562 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732297 -14.090031 -14.078092 -10.003954 -9.976112 -9.961438 -9.956069 -9.953691 -9.925047 -9.917331 -9.916045 -9.912686 -9.911222 -9.910416 -0.987693 -0.929328 -0.824070 -0.780339 -0.773054 -0.731511 -0.701111 -0.684467 -0.653550 -0.641016 -0.572013 -0.569973 -0.537013 -0.517838 -0.489846 -0.461103 -0.446550 -0.440545 -0.412078 -0.405875 -0.401369 -0.395947 -0.389410 -0.384992 -0.378624 -0.374462 -0.366597 -0.350072 -0.335327 -0.324925 -0.313021 -0.298466 -0.290719 -0.257113 -0.253481 -0.234826 -0.212621 -0.206535 -0.185865 -0.067896 -0.045161 -0.043943 -0.031843 0.029601 0.040088 0.051364 0.054334 0.057168 0.079945 0.086378 0.088186 0.098171 0.106956 0.114810 0.125445 0.130653 0.134839 0.138100 0.150054 0.157351 0.160659 0.171583 0.185069 0.186999 0.199291 0.211481 0.217603 0.227447 0.231879 0.245751 0.251654 0.262889 0.270920 0.280613 0.281389 0.297431 0.309057 0.319557 0.335043 0.342329 0.344249 0.354314 0.363392 0.369095 0.371174 0.377146 0.386840 0.390814 0.400995 0.405135 0.415119 0.426508 0.433454 0.439858 0.449051 0.460788 0.467455 0.474193 0.490455 0.495901 0.500053 0.516428 0.549584 0.556987 0.571946 0.606653 0.612298 0.627848 0.648469 0.651781 0.691961 0.700858 0.718709 0.746604 0.766862 0.803506 0.838411 0.851089 0.875684 0.898913 0.909122 0.925908 0.944051 0.948785 0.971173 0.994700 1.015283 1.023038 1.038928 1.049696 1.066049 1.080668 1.104345 1.110643 1.124120 1.159703 1.178094 1.251458 1.285035 1.316980 1.420604 1.483732 1.528001 1.718088 8.448283 22.284222 22.344569 22.514096 22.529125 22.539497 22.551043 22.604362 22.625719 22.669578 22.700828 22.763234 31.472371 31.521724 41.577998 29.117307 22.047289 22.045297 15.956693 15.955829 15.956516 15.956842 15.954795 15.955693 15.954742 15.956019 15.955843 15.956181 15.954605 1.916295 2.570725 1.817194 1.234376 1.571116 1.133618 1.528180 1.610652 1.643114 1.693189 1.661409 1.460019 1.573451 1.502419 1.389539 1.304597 1.230511 1.253961 1.395637 1.234134 1.236351 1.064735 1.341808 1.201107 1.222306 1.193350 1.368800 2.212636 1.122250 1.399403 1.365920 1.629300 1.057513 0.854308 1.142390 1.163756 1.648924 2.016827 1.898966 1.762561 1.458013 1.535788 1.570009 2.016538 1.202547 1.371289 0.451479 0.764953 1.590398 1.052843 1.392308 1.552209 1.087937 1.112505 1.076806 1.065096 1.235892 1.282216 1.315226 1.440837 1.415408 1.964350 1.393671 1.636958 1.471432 1.207636 1.481303 1.200502 1.296074 1.626533 1.424903 1.403591 1.347869 1.679381 1.426489 1.363583 1.424083 2.427077 1.603106 1.796936 1.661107 1.808753 1.564732 1.736828 1.669975 1.439247 1.905741 1.889569 1.633364 1.739581 1.857682 2.061993 1.723775 2.414265 1.912490 1.420715 1.580154 1.860772 2.234387 2.466775 1.708283 1.874239 3.038378 2.064661 2.176242 2.516365 1.937080 2.936490 2.044836 1.911580 2.531948 2.466147 2.286492 2.302457 2.337950 2.598599 2.802066 2.509618 2.899538 2.919336 2.886214 2.759042 2.896430 2.853972 2.921020 3.052298 2.825494 2.848582 2.970508 2.809592 2.643811 2.665074 2.734447 2.629329 2.578903 2.626858 2.562370 2.660746 2.640126 2.739835 4.078355 3.229988 4.033239 5.213161 3.608548 57.407803 57.409273 57.402360 57.400785 57.404654 57.405885 57.387387 57.392232 57.396384 57.374925 57.381391 80.085138 80.056026 105.843042 6.111768810389D+02 PT1792.800S 2017-06-21T00:43:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O N N C C C C C C C C C C C H H H H H H H H H H H 0.045225 -0.217687 -0.116738 -0.243731 0.531232 0.466205 0.249752 -0.576645 -0.681935 -0.776571 -0.363470 -0.400297 -0.228742 -0.227874 -0.250535 0.242803 0.249379 0.278167 0.242624 0.265135 0.248430 0.297833 0.261308 0.236897 0.233974 0.235260 0.00000 -9.96144 -9.95607 -9.95369 -9.92505 -9.91733 -9.91604 -9.91269 -9.91122 -9.91042 -0.98769 -0.92933 -0.82407 -0.78034 -0.77305 -0.73151 -0.70111 -0.68447 -0.65355 -0.64102 -0.57201 -0.56997 -0.53701 -0.51784 -0.48985 -0.46110 -0.44655 -0.44055 -0.41208 -0.40587 -0.40137 -0.39595 -0.38941 -0.38499 -0.37862 -0.37446 -0.36660 -0.35007 -0.33533 -0.32492 -0.31302 -0.29847 -0.29072 -0.25711 -0.25348 -0.23483 -0.21262 -0.20653 -0.18586 -0.06790 -0.04516 -0.04394 -0.03184 0.02960 0.04009 0.05136 0.05433 0.05717 0.07994 0.08638 0.08819 0.09817 0.10696 0.11481 0.12544 0.13065 0.13484 0.13810 0.15005 0.15735 0.16066 0.17158 0.18507 0.18700 0.19929 0.21148 0.21760 0.22745 0.23188 0.24575 0.25165 0.26289 0.27092 0.28061 0.28139 0.29743 0.30906 0.31956 0.33504 0.34233 0.34425 0.35431 0.36339 0.36909 0.37117 0.37715 0.38684 0.39081 0.40099 0.40514 0.41512 0.42651 0.43345 0.43986 0.44905 0.46079 0.46745 0.47419 0.49045 0.49590 0.50005 0.51643 0.54958 0.55699 0.57195 0.60665 0.61230 0.62785 0.64847 0.65178 0.69196 0.70086 0.71871 0.74660 0.76686 0.80351 0.83841 0.85109 0.87568 0.89891 0.90912 0.92591 0.94405 0.94879 0.97117 0.99470 1.01528 1.02304 1.03893 1.04970 1.06605 1.08067 1.10434 1.11064 1.12412 1.15970 1.17809 1.25146 1.28504 1.31698 1.42060 1.48373 1.52800 1.71809 8.44828 22.28422 22.34457 22.51410 22.52913 22.53950 22.55104 22.60436 22.62572 22.66958 22.70083 22.76323 31.47237 31.52172 41.57800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 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-0.19945 0.28147 -0.58694 -0.13048 -0.41046 0.18543 -0.05618 -0.18808 -0.56565 -1.13639 -0.16162 0.15669 0.11434 0.10790 0.24324 -0.12708 -0.19458 1.89199 -0.67018 1.64527 -0.05315 -0.02513 0.53732 -0.53032 0.90187 0.12401 0.43748 0.17747 -0.15934 0.08746 0.36811 -0.29194 0.02428 0.25035 -0.34120 0.08481 -0.29823 -0.20750 0.36651 -0.13957 -1.36852 -2.28554 -2.07689 1.29852 -0.66747 -1.29071 0.08821 -0.32373 0.85600 0.12462 0.19424 0.19788 -0.31577 0.29345 -0.11125 -0.66812 0.31904 -0.25342 0.18524 0.89447 0.02628 0.65592 0.35983 0.74031 0.26858 0.14676 -0.14964 -0.32699 -0.30779 -1.22937 2.41281 0.15332 0.18708 3.13248 1.04820 0.11953 -0.13592 -1.91231 -1.15713 -0.06602 -0.05327 -0.07353 0.02866 0.03674 0.09678 -0.10590 -0.01114 -0.00167 0.00683 0.00164 0.01110 -0.04483 -0.03553 -0.02829 -0.00568 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21326 0.80538 1.07392 1.24428 1.34107 0.29642 0.41328 0.52158 0.02227 0.02170 0.02099 1.13252 0.85916 0.97435 0.86315 1.26241 1.03890 1.07515 0.41002 0.23269 0.39188 1.15936 0.83083 0.83621 0.77614 0.95206 0.92219 1.13498 0.10060 0.09021 0.32783 1.15928 0.83086 0.82590 0.77572 0.95353 0.88415 1.20069 0.13384 0.07783 0.44277 1.17440 0.81408 0.76718 0.27663 0.82120 0.92706 0.81075 -0.12761 -0.14193 0.17879 1.17437 0.81411 0.76480 0.32017 0.79619 0.92998 0.85289 -0.12996 -0.04804 0.07480 1.17449 0.81406 0.78844 0.15777 0.87290 0.84738 0.78719 0.04282 0.08691 0.15271 1.17431 0.81406 0.71721 0.81425 0.81955 0.88033 0.89287 0.06708 0.04727 0.29538 1.17425 0.81434 0.73471 0.72625 0.97196 0.84870 0.87092 0.21429 0.13106 0.16462 1.17415 0.81435 0.72336 0.71458 0.90556 0.90757 0.93490 0.19129 0.19208 0.20910 1.17437 0.81407 0.75466 0.55071 0.92195 0.89314 0.80301 0.04998 0.17123 0.22607 1.17435 0.81410 0.74994 0.53507 0.92698 0.88810 0.81058 0.07047 0.20381 0.20719 1.17442 0.81414 0.75637 0.53026 0.91901 0.88698 0.79716 0.02017 0.12551 0.18857 1.17442 0.81415 0.75535 0.52674 0.91374 0.88568 0.80485 -0.00079 0.12798 0.20921 1.17441 0.81418 0.75474 0.53486 0.93833 0.86683 0.80009 0.14619 0.04594 0.17412 0.50860 0.24655 0.51120 0.24145 0.51002 0.21575 0.50586 0.24763 0.50462 0.23014 0.50583 0.24807 0.50940 0.20705 0.51399 0.22640 0.51527 0.25416 0.51580 0.25589 0.51547 0.25317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O N N C C C C C C C C C C C H H H H H H H H H H H 0.025836 -0.240241 -0.130428 -0.284568 0.499453 0.450697 0.275321 -0.522316 -0.651096 -0.766943 -0.359183 -0.380581 -0.212591 -0.211329 -0.249702 0.244844 0.247354 0.274227 0.246509 0.265234 0.246098 0.283549 0.259610 0.230569 0.228314 0.231363 0.00000 -1.87380597e-01 -2.62211457e+00 5.71989791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4763 -6.6647 1.4539 6.8381 -85.9762 -97.6311 -97.5782 -10.0268 1.3171 2.4464 7.7523 -3.9026 -3.8497 -10.0268 1.3171 2.4464 -134.5806 -70.5273 32.5183 -40.1286 -21.8469 3.3011 -34.1369 -12.7745 16.4110 -13.1211 -3830.5458 -1254.1549 -307.7269 -172.0293 110.3238 -175.2968 65.2790 125.2909 52.3476 -834.9680 -766.6542 -241.4966 45.0068 35.3096 -45.5745 0 -623.0455881 3.376E-9 3.719E-5 5.7636293,-2.9014853,-2.8621441,-7.4546724,0.9792532,1.8188503 C01 [X(C11H11Br1N2O1)] -0.1873806 -2.6221146 0.5719898 @ -0.000007054 -0.000016202 0.000011423 0.000066456 -0.000132904 0.000010762 0.000031360 -0.000059757 -0.000102858 -0.000006037 0.000033518 0.000062464 0.000015445 0.000069817 0.000009991 -0.000012915 -0.000001339 -0.000015835 -0.000133420 0.000156535 -0.000006615 0.000057133 -0.000008611 -0.000000458 -0.000016704 -0.000031273 0.000085219 -0.000004295 -0.000006022 -0.000004788 0.000025205 -0.000026016 -0.000029832 -0.000009077 0.000005416 -0.000006537 -0.000005744 0.000026480 0.000011716 0.000009660 -0.000015519 -0.000008958 0.000010689 -0.000007233 -0.000004345 -0.000000928 0.000007154 -0.000011710 -0.000002405 0.000004340 -0.000001189 0.000002984 0.000003647 -0.000009214 0.000002721 0.000008823 0.000008810 -0.000000017 -0.000006904 0.000003981 -0.000002296 0.000003122 0.000007465 -0.000012348 0.000002734 0.000008043 0.000003944 -0.000001424 0.000005746 -0.000006895 -0.000010582 -0.000010632 -0.000003388 0.000004671 -0.000002026 -0.000002076 -0.000002470 -0.000010624 256.03449999999987 AuxInfo=1/0/N:10,9,15,13,14,11,12,5,6,8,7,1,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26BrO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s1s5s7;s3;s5;s6;s6;s11;s12;s13s14;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000095032 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.03449999999987 0 1 AuxInfo=1/0/N:10,9,15,13,14,11,12,5,6,8,7,1,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26BrO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s1s5s7;s3;s5;s6;s6;s11;s12;s13s14;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-746.inp" -scrdir="/scratch/" chk=000095032-Freq.chk nprocshared=8 mem=31GB #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 000095032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000048 0.045658 0.008892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.031101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 922.8280437511 173 399 173 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.03449999999987 AuxInfo=1/0/N:10,9,15,13,14,11,12,5,6,8,7,1,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26BrO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s1s5s7;s3;s5;s6;s6;s11;s12;s13s14;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.403316 0.000000 4.145381 3.570352 0.000000 4.139484 2.403095 1.434332 0.000000 2.963227 3.578548 1.411881 2.286532 0.000000 5.438854 3.021227 2.484816 1.429181 3.622046 0.000000 2.972720 1.260852 2.362082 1.447350 2.344477 2.556560 0.000000 1.917744 2.491752 2.276044 2.282443 1.383577 3.650387 1.466304 0.000000 5.372496 4.769340 1.483158 2.477861 2.514665 3.087426 3.629139 3.569714 0.000000 3.525752 5.018624 2.532398 3.716004 1.499216 4.973181 3.815440 2.614370 3.059750 0.000000 6.073162 3.034458 3.737139 2.450698 4.734396 1.418106 3.109835 4.468363 4.238782 6.157064 0.000000 6.363204 4.270834 2.927314 2.477623 4.208121 1.419366 3.707869 4.549390 3.264152 5.338750 2.461407 0.000000 7.420050 4.288225 4.902819 3.739808 6.016033 2.441234 4.468958 5.823461 5.232266 7.397178 1.410615 2.825514 0.000000 7.664492 5.238661 4.322532 3.760565 5.616676 2.446518 4.907230 5.890613 4.479087 6.737196 2.833045 1.411076 2.443551 0.000000 8.133434 5.253804 5.146752 4.258185 6.393752 2.829144 5.222683 6.434746 5.337202 7.654957 2.456450 2.452089 1.414728 1.414114 0.000000 5.457939 4.866457 2.154483 2.834534 2.885137 3.529107 3.806343 3.762275 1.107685 3.394315 4.413039 4.000316 5.468124 5.135071 5.778238 0.000000 5.692139 5.625745 2.107137 3.389358 2.758828 4.044652 4.415223 4.046936 1.101017 2.744585 5.279264 3.990217 6.226550 5.181259 6.191485 1.805341 0.000000 6.221210 5.095671 2.121554 2.713831 3.414282 2.769899 4.087847 4.339446 1.100230 4.070241 3.874390 2.619118 4.624299 3.637266 4.531888 1.797791 1.786918 0.000000 4.178208 5.573272 2.943313 4.148971 2.171278 5.383612 4.371970 3.273562 2.980475 1.106635 6.500318 5.791193 7.741211 7.158198 8.033527 3.020966 2.566209 4.055390 0.000000 3.010869 5.254296 3.425559 4.414287 2.135211 5.742672 4.171430 2.764452 4.123092 1.101415 6.855018 6.197672 8.143227 7.604719 8.479238 4.376392 3.843709 5.135919 1.781572 0.000000 4.349215 5.659118 2.798142 4.120497 2.162140 5.189748 4.439318 3.376550 3.189303 1.104854 6.499056 5.259654 7.623182 6.607621 7.679586 3.791210 2.599835 4.046002 1.789731 1.788307 0.000000 5.703182 2.521287 4.042953 2.661906 4.800420 2.174957 2.879702 4.292143 4.626845 6.256942 1.092211 3.446306 2.185554 3.925085 3.451254 4.592716 5.700306 4.469371 6.553294 6.847935 6.767616 0.000000 6.230435 4.714982 2.622779 2.710262 3.843484 2.180853 3.932363 4.437959 2.940517 4.755108 3.449861 1.095238 3.919665 2.182782 3.446688 3.892952 3.400635 2.395616 5.262485 5.637480 4.487101 4.344395 0.000000 8.056215 4.761635 5.858092 4.615321 6.900673 3.431192 5.160117 6.578187 6.178850 8.315490 2.167168 3.920858 1.095394 3.437964 2.180003 6.294234 7.207692 5.598791 8.628080 9.020672 8.613189 2.509839 5.014774 0.000000 8.450542 6.224764 4.979016 4.644361 6.272110 3.437407 5.823430 6.681553 5.018632 7.248412 3.928693 2.170501 3.438911 1.095699 2.180682 5.776372 5.546082 4.106889 7.680768 8.140036 6.961492 5.020660 2.507439 4.347218 0.000000 9.198489 6.249084 6.217152 5.353338 7.478488 3.924317 6.293117 7.521743 6.333932 8.718445 3.447438 3.444241 2.182344 2.181540 1.095175 6.766228 7.151217 5.460254 9.088426 9.553449 8.699858 4.356694 4.352384 2.514882 2.515569 0.000000 C11H11BrN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.03449999999987 AuxInfo=1/0/N:10,9,15,13,14,11,12,5,6,8,7,1,3,4,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:26BrO1NNC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s2s4;s1s5s7;s3;s5;s6;s6;s11;s12;s13s14;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9833178 0.2440613 0.2051358 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= 6216 NPrTT= 31458 LenC2= 5849 LenP2D= 19950. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 9.38D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -622.734259714442 -622.203894193897 0.530365520546 -622.776397342911 -0.572503149014 -623.026683862278 -0.250286519368 -623.036622977058 -0.009939114779 -623.045004092643 -0.008381115586 -623.045462775201 -0.000458682557 -623.045592564958 -0.000129789757 -623.045607713283 -0.000015148325 -623.045608729424 -0.000001016141 -623.045609086865 -0.000000357441 -623.045609099098 -0.000000012233 -623.045609100422 -0.000000001324 -623.045609100553 -0.000000000130 -623.045609100564 -0.000000000012 -623.045609100560 0.000000000005 -623.045609101 16 6.111768663647e+02 -3.290598291302e+03 1.133547772085e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=116018846. IVT= 111095 IEndB= 111095 NGot= 4160749568 MDV= 4047364648 LenX= 4047364648 LenY= 4047334278 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749131 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=115915674. 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 7.85D-15 1.23D-09 XBig12= 4.18D+02 1.08D+01. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.85D-15 1.23D-09 XBig12= 1.92D+02 2.24D+00. 78 vectors produced by pass 2 Test12= 7.85D-15 1.23D-09 XBig12= 7.62D-01 7.67D-02. 78 vectors produced by pass 3 Test12= 7.85D-15 1.23D-09 XBig12= 3.04D-04 1.30D-03. 56 vectors produced by pass 4 Test12= 7.85D-15 1.23D-09 XBig12= 7.11D-08 2.93D-05. 8 vectors produced by pass 5 Test12= 7.85D-15 1.23D-09 XBig12= 1.06D-11 4.87D-07. 2 vectors produced by pass 6 Test12= 7.85D-15 1.23D-09 XBig12= 2.04D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.517 -0.916 154.362 -3.920 -12.646 84.775 370.948 23.940 341.772 -14.166 -46.552 147.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1010.200S 2017-06-21T00:45:46.000+02:00 -18.73229 -14.09003 -14.07809 -10.00395 -9.97611 -9.96144 -9.95607 -9.95369 -9.92505 -9.91733 -9.91604 -9.91269 -9.91122 -9.91042 -0.98769 -0.92933 -0.82407 -0.78034 -0.77306 -0.73151 -0.70111 -0.68447 -0.65355 -0.64102 -0.57201 -0.56997 -0.53701 -0.51784 -0.48985 -0.46110 -0.44655 -0.44055 -0.41208 -0.40587 -0.40137 -0.39595 -0.38941 -0.38499 -0.37862 -0.37446 -0.36660 -0.35007 -0.33532 -0.32492 -0.31302 -0.29847 -0.29071 -0.25711 -0.25348 -0.23483 -0.21262 -0.20653 -0.18586 -0.06790 -0.04516 -0.04394 -0.03185 0.02959 0.04005 0.05132 0.05432 0.05718 0.07993 0.08636 0.08817 0.09817 0.10693 0.11481 0.12544 0.13064 0.13483 0.13810 0.15005 0.15735 0.16066 0.17158 0.18506 0.18699 0.19929 0.21147 0.21759 0.22744 0.23186 0.24575 0.25165 0.26290 0.27091 0.28061 0.28141 0.29744 0.30906 0.31956 0.33505 0.34233 0.34426 0.35431 0.36341 0.36908 0.37117 0.37713 0.38683 0.39083 0.40098 0.40517 0.41510 0.42652 0.43350 0.43985 0.44904 0.46076 0.46746 0.47421 0.49046 0.49591 0.50002 0.51641 0.54958 0.55698 0.57194 0.60663 0.61230 0.62785 0.64846 0.65177 0.69197 0.70084 0.71870 0.74658 0.76685 0.80352 0.83838 0.85109 0.87567 0.89892 0.90911 0.92588 0.94405 0.94879 0.97120 0.99471 1.01523 1.02305 1.03889 1.04971 1.06605 1.08066 1.10434 1.11065 1.12412 1.15970 1.17808 1.25145 1.28503 1.31698 1.42058 1.48372 1.52798 1.71810 8.44824 22.28422 22.34457 22.51410 22.52913 22.53950 22.55104 22.60436 22.62572 22.66958 22.70083 22.76323 31.47237 31.52172 41.57800 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O N N C C C C C C C C C C C H H H H H H H H H H H 0.025867 -0.240235 -0.130389 -0.284477 0.499397 0.450571 0.275303 -0.522310 -0.651197 -0.766917 -0.359196 -0.380471 -0.212576 -0.211268 -0.249728 0.244871 0.247379 0.274247 0.246501 0.265231 0.246093 0.283522 0.259578 0.230555 0.228266 0.231384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O N N C C C C C C C C C C C 0.025867 -0.240235 -0.130389 -0.284477 0.499397 0.450571 0.275303 -0.522310 0.115300 -0.009091 -0.075674 -0.120893 0.017979 0.016997 -0.018343 0.00000 6.77243263e-01 2.59090887e+00 2.57426264e-01 2.24517259e+02 -9.16071489e-01 1.54361931e+02 -3.91969186e+00 -1.26461276e+01 8.47751428e+01 -6.6708 -4.8306 -0.0005 -0.0005 0.0006 4.9484 46.5213 58.2794 85.8725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.5213 58.2732 85.8724 112.6688 127.9306 143.1291 162.0592 180.5718 225.4346 235.5510 271.3624 273.1349 300.7790 330.3665 401.5442 409.7720 448.3392 499.8907 572.0194 594.3099 612.4799 617.8550 644.9036 696.1893 704.1836 748.9428 770.9696 841.8617 865.1239 913.5796 970.6847 986.0291 990.9969 1003.4899 1022.3081 1030.9183 1039.3262 1045.6965 1088.7281 1099.3392 1131.6812 1172.7570 1184.3991 1196.0297 1212.9355 1314.6951 1324.7948 1366.2235 1386.3333 1405.6715 1434.6784 1444.8937 1457.3093 1468.3981 1476.5831 1483.4917 1493.2804 1589.4652 1598.1518 1608.3301 1641.7754 2975.4741 2983.5905 3063.5738 3086.3199 3108.5995 3125.8745 3129.8066 3140.5334 3152.9921 3166.7776 3191.3903 7.7479 3.8974 5.6153 3.2111 1.1795 3.8217 4.0586 1.1505 3.7728 6.2760 4.3089 5.8189 3.6039 5.2753 5.7739 3.0456 4.9168 3.4418 5.1115 6.2913 5.9326 5.2800 5.0266 2.1690 9.9248 2.5462 2.6944 1.2533 3.8481 1.4051 1.3681 4.4235 1.4293 4.3326 2.6644 1.8903 2.1822 1.6557 1.6697 2.1216 1.7720 1.0530 1.1578 2.8020 7.1278 2.2390 1.9612 3.8494 7.2255 1.3126 1.2316 2.0788 1.0807 1.0829 1.0702 2.3390 1.1037 6.5909 7.3743 6.1580 12.2205 1.0420 1.0392 1.0969 1.0919 1.0975 1.1015 1.0853 1.0890 1.0943 1.0995 1.0961 0.0099 0.0078 0.0244 0.0240 0.0114 0.0461 0.0628 0.0221 0.1130 0.2052 0.1869 0.2558 0.1921 0.3392 0.5485 0.3013 0.5823 0.5067 0.9854 1.3092 1.3112 1.1876 1.2317 0.6194 2.8996 0.8415 0.9436 0.5234 1.6969 0.6910 0.7595 2.5339 0.8270 2.5706 1.6406 1.1836 1.3888 1.0667 1.1661 1.5107 1.3371 0.8533 0.9569 2.3615 6.1785 2.2801 2.0280 4.2334 8.1819 1.5281 1.4936 2.5570 1.3523 1.3757 1.3748 3.0329 1.4500 9.8106 11.0970 9.3851 19.4073 5.4354 5.4505 6.0655 6.1279 6.2488 6.3411 6.2638 6.3281 6.4096 6.4966 6.5776 1.5393 3.2501 0.7490 2.2261 0.4582 1.9426 3.8166 0.4752 0.1841 3.4914 0.1793 5.1439 1.9579 8.1435 6.1848 2.5672 2.5653 10.8118 17.8908 0.4914 7.9301 6.4864 13.9679 27.9616 9.6583 70.6887 32.9971 0.7872 18.8769 4.4436 1.2349 0.0822 0.5172 6.5879 34.9439 3.2799 37.5998 26.9619 12.1386 44.6776 34.4624 0.0986 1.5559 5.0673 34.2884 96.5957 59.9527 22.4563 3.9942 19.6020 9.5796 22.4816 23.2554 17.8245 12.4330 110.7801 6.3794 4.0600 21.3015 55.6371 310.0411 57.1522 22.4659 13.1699 12.5855 6.5926 9.2021 1.9402 9.2171 25.3401 22.7961 1.2999 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.01 0.12 -0.01 -0.03 -0.29 0.00 -0.02 -0.15 0.00 -0.04 -0.24 -0.01 -0.01 -0.06 0.02 -0.02 -0.11 0.00 -0.03 -0.21 -0.02 -0.01 -0.08 0.02 -0.06 -0.10 -0.01 -0.01 0.04 -0.04 -0.04 -0.08 0.11 0.03 0.02 0.00 0.01 0.10 0.15 0.08 0.21 0.10 0.08 0.26 0.05 -0.13 -0.11 0.00 -0.05 -0.04 0.02 -0.05 -0.13 0.04 -0.05 0.07 -0.03 0.01 0.08 -0.05 0.03 0.05 -0.11 -0.08 -0.19 0.17 0.04 -0.02 -0.04 0.01 0.13 0.23 0.13 0.32 0.13 0.12 0.40 0.01 -0.01 0.02 -0.02 0.01 0.15 0.01 0.01 -0.04 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