Gaussian 09 GINC-KIMIK2031 CBGUSER 000258822 EM64L-G09RevD.01 21-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 436.01279999999974 0 1 AuxInfo=1/0/N:17,16,14,13,11,10,12,24,23,21,8,22,7,9,18,20,15,19,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:36BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s8;s9;s8;s11s12;s3s5s9;s10;s13s16;;s4s6s18;s1s18;s18;s2s21;s20;s22s23;s10;s11;s12;s13;s14;s16;s17;s5;s6;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11926.inp" -scrdir="/scratch/" chk=000258822.chk nprocshared=4 mem=7GB #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 000258822 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 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 16 17 18 18 18 20 21 21 22 23 23 24 20 22 15 19 6 15 32 19 33 8 9 10 11 13 12 15 16 25 14 26 14 27 17 28 29 17 30 31 19 20 21 23 22 34 24 24 35 36 1.8998 1.9047 1.2109 1.2176 1.4046 1.438 1.0366 1.4054 1.0253 1.4215 1.4345 1.432 1.4306 1.4321 1.3774 1.4956 1.372 1.0955 1.3729 1.0906 1.4222 1.0921 1.3714 1.0893 1.0894 1.4258 1.0909 1.0891 1.4984 1.4038 1.398 1.3934 1.3996 1.0948 1.3971 1.4014 1.0925 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 15 5 5 19 8 8 9 7 7 11 7 7 12 7 7 16 8 8 14 9 9 14 8 8 17 11 11 12 3 3 5 10 10 17 13 13 16 19 19 20 4 4 6 1 1 18 18 18 22 2 2 21 20 20 24 22 22 23 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 32 32 19 33 33 9 10 10 11 13 13 12 15 15 16 25 25 14 26 26 14 27 27 17 28 28 12 29 29 5 9 9 17 30 30 16 31 31 20 21 21 6 18 18 18 23 23 22 34 34 21 24 24 24 35 35 23 36 36 118.1674 112.0942 117.4063 119.9744 113.6155 125.3715 118.1088 118.8395 123.0505 119.6868 119.366 120.9471 121.1086 120.4432 118.4239 120.4818 120.05 119.4677 120.6719 118.6051 120.7227 120.2703 120.7441 118.9854 120.4912 118.6026 120.9061 120.1479 121.0642 118.7875 121.6579 125.4757 112.4666 120.662 120.4904 118.8475 120.1574 121.0416 118.8009 119.712 120.1772 120.0392 120.9592 124.9189 114.0785 117.5066 121.5426 120.9508 118.6558 120.0421 121.2993 119.1104 119.3696 121.5197 119.2683 120.7406 119.991 119.5609 120.7539 119.685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 15 15 32 32 6 6 32 32 5 5 33 33 9 9 10 10 8 8 10 10 8 8 9 9 7 7 13 13 7 7 11 11 7 7 15 15 7 7 12 12 7 7 25 25 8 8 26 26 9 9 27 27 8 8 28 28 10 10 30 30 20 20 21 21 19 19 21 21 19 19 20 20 1 1 18 18 18 18 34 34 2 2 21 21 20 20 35 35 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 15 15 15 15 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 19 33 19 33 3 9 3 9 4 18 4 18 11 13 11 13 12 15 12 15 16 25 16 25 14 26 14 26 17 28 17 28 14 27 14 27 3 5 3 5 17 30 17 30 12 29 12 29 11 29 11 29 16 31 16 31 13 31 13 31 4 6 4 6 1 23 1 23 22 34 22 34 24 35 24 35 2 24 2 24 23 36 23 36 22 36 22 36 92.3221 -76.6392 -49.0188 142.0198 21.8774 -165.0045 161.1857 -25.6962 9.2078 -173.0751 176.7835 -5.4994 -0.2299 179.8824 179.3809 -0.5068 0.7931 178.9739 -178.8001 -0.6193 0.4674 -179.2899 -179.9422 0.3006 -0.2373 179.9494 179.6485 -0.1648 0.2188 -179.8869 -179.6674 0.2269 -0.8835 178.9496 -179.1001 0.733 -114.9167 72.2781 63.3122 -109.493 -0.1315 179.9048 179.6271 -0.3365 0.1647 -179.6305 179.974 0.1789 0.3969 -179.8033 -179.4391 0.3607 0.1222 179.9915 -179.7696 0.0996 -0.1683 179.9595 179.7959 -0.0762 -125.1033 57.2843 51.8236 -125.7888 -3.0771 176.9211 179.9917 -0.0101 -177.5302 1.8632 -0.6134 178.78 -179.5069 0.5759 0.495 -179.4221 -179.4059 0.7692 1.2086 -178.6162 179.8846 -0.2752 -0.2909 179.5493 -0.345 179.8131 179.5728 -0.2691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 13861 NPrTT= 70635 LenC2= 11756 LenP2D= 37218. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 266 RedAO= T EigKep= 4.22D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00483 0.00733 0.00912 0.01194 0.01291 0.01615 0.01681 0.01707 0.01724 0.01820 0.01932 0.01973 0.01981 0.02039 0.02052 0.02092 0.02092 0.02094 0.02098 0.02105 0.02119 0.02126 0.02129 0.02155 0.02167 0.02232 0.02278 0.02426 0.02556 0.03089 0.04250 0.04938 0.05110 0.14915 0.15484 0.15778 0.15899 0.15968 0.15996 0.15998 0.15999 0.16001 0.16004 0.16024 0.16130 0.17968 0.18597 0.21983 0.22021 0.22157 0.22300 0.22637 0.23024 0.23527 0.23720 0.24066 0.24485 0.24621 0.24802 0.24932 0.25017 0.25260 0.25710 0.27033 0.31304 0.32597 0.33872 0.34235 0.34442 0.34505 0.34550 0.34577 0.34710 0.34755 0.34886 0.34900 0.34948 0.37196 0.38607 0.38952 0.39724 0.39841 0.40652 0.41199 0.41617 0.41782 0.42368 0.43053 0.43495 0.44428 0.45781 0.45911 0.46928 0.47292 0.47945 0.48668 0.49704 0.50353 0.54559 0.78607 0.87214 0.97790 RFO step: Lambda=-1.67301702D-07. 1 2 0.00093466 0.00000058 0.00000059 0.00000052 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.72785 3.69942 2.41344 2.42359 2.63817 2.62304 1.93998 2.59704 1.94547 2.74756 2.73956 2.71779 2.70821 2.71064 2.65407 2.83369 2.64050 2.06704 2.63715 2.07200 2.69092 2.06849 2.63617 2.07213 2.06867 2.70037 2.06977 2.06935 2.85458 2.68997 2.69581 2.66940 2.64630 2.06787 2.66448 2.66440 2.06605 2.06590 2.06117 1.98698 2.23011 2.05185 1.99498 2.23631 2.05927 2.05576 2.16731 2.09179 2.08667 2.10453 2.09606 2.17953 2.00758 2.11491 2.09376 2.07360 2.10813 2.07190 2.10306 2.11676 2.06346 2.10289 2.11239 2.06884 2.10190 2.09203 2.10393 2.08712 2.07890 2.16071 2.04159 2.10692 2.08798 2.08823 2.08819 2.10267 2.09213 2.27450 1.96613 2.04255 2.07328 2.11629 2.09361 2.17017 1.99559 2.11742 2.11769 2.03036 2.13514 2.08400 2.08417 2.11501 2.10655 2.09131 2.08533 2.06715 2.11741 2.09862 -3.13225 -0.00006 -0.08881 3.04338 0.01706 3.09362 -3.01088 0.06568 0.00380 -3.14074 -3.12690 0.01175 -0.03429 3.12820 3.06473 -0.05596 0.07174 -3.06326 -3.02433 0.12386 0.04772 -3.04753 -3.13932 0.04862 -0.02007 3.13689 3.10041 -0.02582 0.02269 -3.13088 -3.09784 0.03177 -0.05627 3.09811 3.07935 -0.04945 -2.54637 0.66360 0.60152 -2.47170 -0.00529 -3.13560 3.09049 -0.03983 0.03777 -3.11955 -3.11946 0.00640 0.00061 -3.12541 3.12913 0.00311 0.02075 3.14106 -3.10863 0.01167 -0.02995 3.13279 3.10036 -0.02008 -3.12645 0.01816 0.01180 -3.12677 -0.00286 3.13822 -3.14099 0.00009 -3.13885 0.00183 -0.00011 3.14056 3.14114 -0.00092 0.00001 3.14113 3.14155 0.00003 0.00092 -3.14059 -3.14144 0.00006 0.00008 3.14158 -0.00010 3.14159 -3.14122 0.00047 0.00002 -0.00001 -0.00008 -0.00007 -0.00009 -0.00003 0.00000 -0.00008 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00012 -0.00007 -0.00004 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00009 0.00005 0.00004 -0.00006 0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00006 -0.00002 -0.00004 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00001 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0.00011 0.00012 0.00000 0.00022 0.00010 -0.00024 -0.00028 -0.00013 -0.00016 0.00004 0.00007 0.00011 0.00014 0.00023 -0.00003 -0.00004 -0.00004 -0.00009 -0.00006 0.00001 -0.00010 0.00000 -0.00003 -0.00009 0.00000 0.00002 0.00006 0.00003 -0.00003 -0.00001 0.00005 0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00006 0.00001 0.00000 -0.00027 -0.00008 -0.00005 0.00002 -0.00003 0.00005 0.00007 0.00009 -0.00002 -0.00001 -0.00034 0.00017 0.00007 -0.00016 0.00001 0.00016 -0.00003 -0.00001 0.00004 0.00005 0.00003 -0.00008 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00003 -0.00002 -0.00007 0.00009 0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00004 -0.00004 0.00007 -0.00003 0.00010 -0.00008 -0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00005 -0.00001 0.00005 -0.00017 0.00012 0.00016 -0.00014 -0.00002 0.00008 -0.00001 -0.00007 0.00002 -0.00005 0.00003 -0.00003 0.00012 -0.00009 -0.00003 0.00005 -0.00002 0.00005 0.00003 -0.00009 -0.00035 0.00085 -0.00125 -0.00005 -0.00042 -0.00017 0.00062 0.00087 0.00017 0.00058 -0.00123 -0.00081 -0.00001 0.00001 -0.00008 -0.00006 -0.00009 -0.00024 -0.00001 -0.00016 0.00002 0.00028 -0.00006 0.00021 0.00009 0.00018 0.00007 0.00016 0.00005 0.00010 0.00007 0.00012 0.00011 0.00017 0.00024 0.00031 0.00060 0.00033 0.00046 0.00019 0.00003 0.00009 -0.00023 -0.00017 -0.00007 -0.00002 -0.00016 -0.00010 -0.00003 -0.00009 -0.00009 -0.00015 0.00000 -0.00005 -0.00005 -0.00010 -0.00004 0.00001 -0.00010 -0.00005 -0.00089 -0.00132 -0.00066 -0.00108 -0.00017 0.00008 -0.00041 -0.00017 -0.00004 -0.00011 0.00016 0.00010 0.00030 0.00023 0.00008 0.00001 0.00008 -0.00006 0.00015 0.00001 -0.00018 -0.00019 -0.00005 -0.00006 0.00004 0.00005 0.00010 0.00011 3.72808 3.69939 2.41340 2.42355 2.63808 2.62297 1.93999 2.59693 1.94547 2.74753 2.73947 2.71778 2.70823 2.71070 2.65410 2.83366 2.64049 2.06709 2.63720 2.07199 2.69090 2.06851 2.63615 2.07213 2.06866 2.70043 2.06978 2.06936 2.85431 2.68989 2.69576 2.66942 2.64627 2.06792 2.66455 2.66449 2.06603 2.06589 2.06083 1.98716 2.23018 2.05169 1.99499 2.23647 2.05924 2.05574 2.16735 2.09184 2.08670 2.10445 2.09608 2.17954 2.00755 2.11491 2.09379 2.07357 2.10811 2.07183 2.10315 2.11679 2.06344 2.10288 2.11239 2.06879 2.10194 2.09199 2.10401 2.08708 2.07901 2.16063 2.04158 2.10696 2.08795 2.08822 2.08814 2.10272 2.09212 2.27456 1.96596 2.04267 2.07344 2.11615 2.09358 2.17025 1.99558 2.11735 2.11771 2.03031 2.13517 2.08397 2.08429 2.11492 2.10652 2.09136 2.08531 2.06720 2.11745 2.09853 -3.13260 0.00079 -0.09006 3.04333 0.01664 3.09345 -3.01026 0.06655 0.00397 -3.14016 -3.12812 0.01094 -0.03430 3.12821 3.06465 -0.05602 0.07165 -3.06350 -3.02434 0.12369 0.04774 -3.04725 -3.13937 0.04883 -0.01998 3.13706 3.10048 -0.02567 0.02275 -3.13078 -3.09777 0.03189 -0.05617 3.09827 3.07960 -0.04915 -2.54576 0.66394 0.60198 -2.47151 -0.00525 -3.13550 3.09026 -0.03999 0.03769 -3.11957 -3.11962 0.00630 0.00058 -3.12550 3.12904 0.00296 0.02075 3.14101 -3.10869 0.01157 -0.02999 3.13280 3.10025 -0.02014 -3.12734 0.01684 0.01114 -3.12785 -0.00303 3.13830 -3.14141 -0.00008 -3.13889 0.00173 0.00005 3.14066 3.14144 -0.00069 0.00009 3.14114 -3.14156 -0.00003 0.00107 -3.14058 3.14156 -0.00013 0.00003 3.14152 -0.00006 -3.14155 -3.14112 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000022 0.006241 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.174642e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 16 17 18 18 18 20 21 21 22 23 23 24 20 22 15 19 6 15 32 19 33 8 9 10 11 13 12 15 16 25 14 26 14 27 17 28 29 17 30 31 19 20 21 23 22 34 24 24 35 36 1.9727 1.9576 1.2771 1.2825 1.3961 1.3881 1.0266 1.3743 1.0295 1.4539 1.4497 1.4382 1.4331 1.4344 1.4045 1.4995 1.3973 1.0938 1.3955 1.0965 1.424 1.0946 1.395 1.0965 1.0947 1.429 1.0953 1.0951 1.5106 1.4235 1.4266 1.4126 1.4004 1.0943 1.41 1.4099 1.0933 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 15 5 5 19 8 8 9 7 7 11 7 7 12 7 7 16 8 8 14 9 9 14 8 8 17 11 11 12 3 3 5 10 10 17 13 13 16 19 19 20 4 4 6 1 1 18 18 18 22 2 2 21 20 20 24 22 22 23 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 32 32 19 33 33 9 10 10 11 13 13 12 15 15 16 25 25 14 26 26 14 27 27 17 28 28 12 29 29 5 9 9 17 30 30 16 31 31 20 21 21 6 18 18 18 23 23 22 34 34 21 24 24 24 35 35 23 36 36 118.0964 113.8457 127.7758 117.5622 114.3038 128.1314 117.9872 117.7862 124.1776 119.8507 119.5576 120.5808 120.0953 124.8779 115.0258 121.1756 119.9635 118.8088 120.7869 118.7109 120.4963 121.2815 118.2277 120.4867 121.0309 118.5356 120.4299 119.8646 120.5464 119.5829 119.1124 123.7997 116.9744 120.7178 119.6323 119.6467 119.6444 120.474 119.8703 130.3194 112.6507 117.0296 118.7904 121.2545 119.9548 124.3417 114.3391 121.3192 121.3347 116.3309 122.3344 119.4045 119.4141 121.1814 120.6961 119.8232 119.4807 118.439 121.3189 120.2421 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 15 15 32 32 6 6 32 32 5 5 33 33 9 9 10 10 8 8 10 10 8 8 9 9 7 7 13 13 7 7 11 11 7 7 15 15 7 7 12 12 7 7 25 25 8 8 26 26 9 9 27 27 8 8 28 28 10 10 30 30 20 20 21 21 19 19 21 21 19 19 20 20 1 1 18 18 18 18 34 34 2 2 21 21 20 20 35 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 15 15 15 15 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 19 33 19 33 3 9 3 9 4 18 4 18 11 13 11 13 12 15 12 15 16 25 16 25 14 26 14 26 17 28 17 28 14 27 14 27 3 5 3 5 17 30 17 30 12 29 12 29 11 29 11 29 16 31 16 31 13 31 13 31 4 6 4 6 1 23 1 23 22 34 22 34 24 35 24 35 2 24 2 24 23 36 23 36 22 36 22 -179.4645 -0.0034 -5.0885 174.3726 0.9776 177.2516 -172.5109 3.7631 0.2177 -179.9512 -179.1579 0.6732 -1.9648 179.2328 175.5961 -3.2063 4.1103 -175.5119 -173.2813 7.0965 2.7341 -174.6107 -179.8695 2.7857 -1.1498 179.7304 177.6402 -1.4796 1.3003 -179.3863 -177.4932 1.8202 -3.2241 177.5085 176.4339 -2.8335 -145.896 38.0216 34.4647 -141.6177 -0.3029 -179.6565 177.0718 -2.2818 2.164 -178.7372 -178.7319 0.3669 0.0347 -179.0729 179.2857 0.1781 1.1888 179.9693 -178.1116 0.6689 -1.7162 179.4959 177.6374 -1.1506 -179.1324 1.0407 0.6761 -179.1508 -0.164 179.8069 -179.9655 0.0054 -179.8426 0.105 -0.0066 179.9411 179.9743 -0.0529 0.0006 179.9734 -180.0027 0.0017 0.0528 -179.9427 180.0089 0.0035 0.0045 179.9991 -0.0056 -180.0003 -179.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 436.01279999999974 AuxInfo=1/0/N:17,16,14,13,11,10,12,24,23,21,8,22,7,9,18,20,15,19,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:36BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s8;s9;s8;s11s12;s3s5s9;s10;s13s16;;s4s6s18;s1s18;s18;s2s21;s20;s22s23;s10;s11;s12;s13;s14;s16;s17;s5;s6;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.575415 0.000000 2.999768 8.705628 0.000000 3.973481 5.754646 4.029073 0.000000 3.814199 7.622209 2.315609 2.744999 0.000000 2.917507 6.348061 2.777758 2.284425 1.404607 0.000000 5.951644 9.961375 3.476513 4.231945 3.158894 4.361829 0.000000 7.333375 11.270487 4.709993 5.536232 4.453438 5.725574 1.421508 0.000000 5.199366 9.836178 2.409346 4.352553 2.438920 3.727223 1.434533 2.449509 0.000000 5.672027 9.008432 3.828280 3.275658 3.253697 4.122152 1.431974 2.456618 2.519738 0.000000 7.958533 12.310153 5.083603 6.638231 5.048708 6.412689 2.466089 1.430594 2.805992 3.767280 0.000000 6.043924 10.989857 3.084086 5.660651 3.406071 4.710017 2.448821 2.816941 1.377362 3.772231 2.422523 0.000000 8.279167 11.669504 5.887578 5.997415 5.484103 6.649068 2.463330 1.432054 3.762322 2.814520 2.490871 4.248977 0.000000 7.412495 12.186846 4.436568 6.690778 4.636918 5.998347 2.835475 2.436245 2.427853 4.266845 1.372904 1.422159 3.745020 0.000000 3.753989 8.635442 1.210896 3.511825 1.438032 2.438813 2.543355 3.828667 1.495551 2.974636 4.300874 2.468765 5.006457 3.787263 0.000000 6.826018 9.513829 5.167918 4.010170 4.529911 5.305246 2.434397 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3.441516 2.167457 9.957239 8.453146 10.903291 10.618982 12.015518 12.278419 12.802993 5.021237 2.449420 5.969660 0.000000 8.908012 13.237263 4.952851 8.108241 5.738156 6.899681 3.966419 3.454987 3.447883 5.399882 2.167640 2.182927 4.655250 1.094693 4.631916 6.198555 5.893969 9.335181 8.026783 9.792288 10.422552 11.715458 11.172011 12.078196 6.049368 2.508323 2.519753 4.793527 0.000000 8.605862 9.769687 6.278155 5.190016 4.779587 5.753756 3.458848 3.936358 4.708094 2.159960 5.367932 5.919151 3.429548 6.201287 5.168670 1.095275 2.188601 7.215729 5.900428 8.295002 7.601264 8.896574 9.504714 9.788187 2.466236 5.969577 6.841380 4.342818 7.275926 0.000000 10.580171 11.964058 7.572637 7.170060 6.381479 7.606484 3.966671 3.457821 5.415166 3.442655 4.654888 6.201967 2.166704 5.893369 6.427560 2.190841 1.095055 9.350691 7.921399 10.435954 9.778246 11.124870 11.716330 12.044498 4.332062 4.793492 7.277731 2.505750 6.814886 2.516207 0.000000 5.192438 7.483568 3.264850 2.201283 1.026594 2.040017 2.912809 4.213342 2.748551 2.666249 5.082229 3.971579 4.998926 4.997290 2.174022 3.790319 4.834426 3.972253 2.464709 4.972371 4.758720 6.143655 6.321426 6.834029 2.188463 6.091038 4.388796 6.020795 5.963003 4.183733 5.769784 0.000000 2.367258 7.071398 2.241584 3.262479 2.047414 1.029498 4.902281 6.289526 3.980223 4.895275 6.812892 4.800047 7.355021 6.194548 2.489989 6.195413 7.322708 2.808934 2.166972 2.932367 4.191167 5.246956 4.323307 5.323496 4.111800 7.905021 4.570560 8.368356 6.929146 6.507218 8.314796 2.917155 0.000000 5.161252 3.048495 6.569674 2.263391 4.736906 3.901308 7.286357 8.556610 7.126464 6.575756 9.506863 8.265283 9.058697 9.390842 6.084238 7.237265 8.476653 2.148795 2.527697 3.406516 1.094267 2.190350 3.900558 3.451873 5.746784 10.476385 8.403346 10.075945 10.286681 6.995442 9.115105 4.452550 4.592066 0.000000 2.896509 5.088948 6.869150 5.892176 6.619127 5.225011 9.620991 11.040857 8.809031 9.302265 11.632156 9.575460 11.976413 10.981212 7.323369 10.395428 11.694898 3.457608 4.827565 2.174131 3.900075 3.415340 1.093306 2.168058 8.324583 12.719672 9.175234 13.029151 11.632154 10.356127 12.558351 7.136995 4.833645 4.993790 0.000000 5.031542 3.039195 8.578286 6.114057 7.709262 6.374451 10.687620 12.087957 10.118316 10.144218 12.849340 11.048433 12.831080 12.389130 8.723628 11.029255 12.357463 3.965475 5.463092 3.442817 3.442827 2.187616 2.176170 1.093225 9.160620 13.907767 10.813126 13.889644 13.135291 10.808576 13.091261 7.925638 6.358552 4.365706 2.498606 0.000000 0.2589803 0.0648145 0.0534130 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= 254 254 255 255 255 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13861 NPrTT= 70635 LenC2= 11468 LenP2D= 35980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 266 RedAO= T EigKep= 4.39D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -978.180222394876 -978.017948998697 0.162273396178 -978.430084046988 -0.412135048291 -978.504569800455 -0.074485753467 -978.558825947186 -0.054256146730 -978.562464244753 -0.003638297567 -978.563112527174 -0.000648282421 -978.563181361854 -0.000068834679 -978.563200670546 -0.000019308693 -978.563201498963 -0.000000828416 -978.563201752963 -0.000000254000 -978.563201776551 -0.000000023588 -978.563201780240 -0.000000003689 -978.563201780822 -0.000000000583 -978.563201780901 -0.000000000079 -978.563201780893 0.000000000008 -978.563201781 16 9.572550135626e+02 -5.855496940996e+03 2.126689695078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284346. IVT= 234082 IEndB= 234082 NGot= 939524096 MDV= 308756699 LenX= 308756699 LenY= 308685502 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.70105761e-02 -6.78352423e-01 4.50351624e-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 27 28 29 30 31 32 33 34 35 36 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000171028 0.000912494 -0.033091911 0.013264661 0.004962495 0.014598758 0.022516772 0.000388379 -0.063642914 -0.034374454 0.048958711 0.032432166 -0.008467198 0.014078358 0.006995074 0.001429563 -0.007842674 0.006536538 0.010029338 -0.000270954 -0.000360867 -0.016798034 0.000658327 0.003681049 0.009374331 0.008901579 0.003263646 0.013020930 -0.011007931 -0.009257642 -0.006936394 0.012041010 0.008157016 -0.008381893 -0.011559922 -0.007100539 -0.009406259 -0.012497462 -0.005549314 0.002938692 -0.013918877 -0.008553658 -0.016211451 -0.009372507 0.064762651 -0.004434965 0.014606099 0.008667970 0.007529321 0.014020753 0.006784162 -0.008327979 -0.002402037 0.000319355 0.026937008 -0.054379044 -0.025204723 0.002038972 -0.002115420 0.002637647 -0.000052623 0.003400300 0.008813369 -0.004520643 -0.000719654 0.000231597 0.006538592 0.000293711 -0.008704722 0.010197032 0.000647999 -0.005899955 -0.001055915 0.000539719 0.000843796 -0.003903808 0.000141917 0.000747948 0.002322345 -0.000752105 -0.000969832 -0.004785265 0.000048347 0.000773943 -0.002925822 -0.002570084 -0.000749397 0.002584007 0.001634670 0.000385800 -0.002625000 0.002968915 0.002131122 -0.000764454 -0.005766553 -0.006279645 0.002845327 0.005861565 0.003849287 -0.000103975 0.000003800 -0.000994986 -0.000010482 -0.000028186 -0.000681987 0.000348695 0.000134263 0.000429199 0.064762651 0.014686249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.597841909166 -978.597927751891 -0.000085842726 -978.597927007633 0.000000744258 -978.597928192263 -0.000001184630 -978.597928228144 -0.000000035881 -978.597928248851 -0.000000020707 -978.597928249957 -0.000000001106 -978.597928249988 -0.000000000031 -978.597928249989 -0.000000000001 -978.597928250 9 9.561557877643e+02 -5.735519172035e+03 2.067085778771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284346. IVT= 234082 IEndB= 234082 NGot= 939524096 MDV= 308756699 LenX= 308756699 LenY= 308685502 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755081 -18.750887 -14.084977 -14.081744 -10.030286 -10.021051 -9.996221 -9.984477 -9.966578 -9.949382 -9.948993 -9.941697 -9.939128 -9.936448 -9.932384 -9.923152 -9.921797 -9.920575 -9.920162 -9.919911 -9.919245 -9.918717 -1.004077 -0.961165 -0.914676 -0.836063 -0.813091 -0.797116 -0.785488 -0.760869 -0.756474 -0.729089 -0.718833 -0.686320 -0.683511 -0.672647 -0.627757 -0.606713 -0.589762 -0.576384 -0.572452 -0.569019 -0.544496 -0.502856 -0.497273 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-0.07855 -0.06429 0.32349 -0.28730 -0.20712 0.43404 0.50025 -0.28633 0.88851 0.19939 0.18380 -0.75265 -1.72132 -0.08406 2.65555 -0.93389 -0.15370 -0.58285 0.71534 1.24866 -0.63212 0.14925 -0.13559 -0.09873 -0.05083 -0.16120 0.08892 0.06823 -0.52138 0.44473 0.13753 -0.32587 0.11506 0.38884 -0.19459 -0.15444 -0.34754 -1.01406 0.77327 -0.92245 -0.03896 0.11022 0.05184 -0.08695 -0.08451 -0.06098 -0.59126 0.38212 -0.24232 -0.61941 0.29985 0.07763 0.04217 -2.33362 1.73587 -0.09400 -0.99113 -0.15964 0.46125 -1.43345 0.25334 2.21224 0.25098 1.08200 -2.48244 -0.02035 0.07082 0.01023 0.19306 0.01659 -0.86578 -0.08945 -0.06389 0.01620 0.04943 0.12313 0.00738 -0.05074 -0.02628 -0.07176 -0.02450 -0.00456 0.08665 0.01050 0.02384 0.00468 0.00280 -0.07940 0.00110 0.00073 -0.00133 -0.00280 -0.00486 0.00858 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21693 0.79385 1.29096 1.30090 1.07232 0.43320 0.49597 0.29330 0.01949 0.01617 0.00926 1.21504 0.78765 1.24289 1.30131 1.11251 0.42748 0.50077 0.32587 0.02107 0.01748 0.01353 1.13252 0.85919 0.96959 0.87921 1.27660 1.05055 1.04759 0.43832 0.37467 0.26379 1.13252 0.85920 0.96923 0.87251 1.26627 1.06605 1.04420 0.45079 0.38926 0.27194 1.15916 0.83109 0.83177 0.72366 0.87115 1.17941 1.04403 0.10172 0.41619 0.18005 1.15915 0.83104 0.83211 0.72256 0.87630 1.15830 1.06375 0.10968 0.39176 0.16561 1.17435 0.81376 0.74973 0.49809 0.89617 0.89296 0.81067 -0.11140 -0.03297 0.10933 1.17436 0.81382 0.75547 0.44390 0.89455 0.89266 0.81837 -0.26904 -0.01442 0.09099 1.17431 0.81384 0.74948 0.46299 0.87875 0.89893 0.83670 -0.04618 -0.03300 0.08886 1.17436 0.81399 0.75049 0.55760 0.92101 0.88278 0.81708 0.21437 0.05035 0.20740 1.17440 0.81399 0.75580 0.55870 0.91882 0.87764 0.81042 0.18994 0.12742 0.20356 1.17440 0.81399 0.75560 0.57465 0.90500 0.89225 0.80750 0.09104 0.16459 0.20043 1.17439 0.81400 0.75331 0.56112 0.91775 0.88922 0.80421 0.19034 0.12382 0.19708 1.17439 0.81413 0.75378 0.53226 0.90029 0.89875 0.81444 0.04011 0.15178 0.16048 1.17447 0.81394 0.78421 0.29724 0.90811 0.76944 0.82859 0.07247 0.16669 0.05442 1.17442 0.81411 0.75567 0.53720 0.89198 0.90907 0.80161 0.03537 0.15959 0.17085 1.17441 0.81414 0.75470 0.53523 0.89393 0.90033 0.81257 0.04142 0.10661 0.20999 1.17435 0.81389 0.75267 0.47507 0.89425 0.82040 0.88838 -0.00424 0.13421 -0.28443 1.17444 0.81403 0.78358 0.23397 0.89969 0.78382 0.83166 0.05016 0.15212 0.06639 1.17451 0.81387 0.73928 0.75000 0.89664 0.81679 0.80627 0.15796 0.22651 -0.00053 1.17438 0.81393 0.75580 0.57181 0.91225 0.77369 0.92714 -0.06949 0.18791 0.19060 1.17450 0.81399 0.74456 0.69169 0.89979 0.81089 0.82305 0.00687 0.22665 0.02500 1.17439 0.81406 0.75895 0.50259 0.89634 0.79404 0.92324 -0.05850 0.20089 0.15383 1.17441 0.81407 0.75964 0.52080 0.95432 0.77859 0.87539 0.17527 0.17330 -0.02902 0.51599 0.21543 0.51519 0.24168 0.51113 0.21626 0.51545 0.24389 0.51509 0.24869 0.51530 0.24945 0.51545 0.25055 0.47139 0.15055 0.46405 0.20393 0.50097 0.18960 0.51081 0.23090 0.51055 0.22592 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 27 28 29 30 31 32 33 34 35 36 Br Br O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.057651 0.034396 -0.292018 -0.321969 -0.338238 -0.310256 0.199313 0.399339 0.175327 -0.389431 -0.430687 -0.379449 -0.425240 -0.240408 0.130420 -0.249883 -0.243325 0.335455 0.210147 -0.381308 -0.238018 -0.216980 -0.159848 -0.196754 0.268584 0.243121 0.272608 0.240655 0.236219 0.235249 0.234001 0.378055 0.332018 0.309428 0.258298 0.263530 0.00000 -3.48883943e-01 -1.01637141e-02 4.42560801e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8868 -0.0258 0.1125 0.8943 -122.3640 -152.7809 -165.6685 -1.0421 -17.7902 1.9351 24.5738 -5.8431 -18.7307 -1.0421 -17.7902 1.9351 -295.0658 6.9589 38.9196 -136.5166 -35.9817 -14.3001 -81.1398 11.1690 17.5541 -17.6617 -14676.1167 -1426.0262 -2265.2927 -313.5361 -657.5980 -393.2659 -575.5245 -57.1880 -625.9186 -2943.5731 -3061.9798 -600.6969 -59.4168 -15.5024 -170.0724 0 -978.5979282 9.004E-9 2.512E-5 18.2700166,-4.3442065,-13.9258102,-0.7747631,-13.2266077,1.4386839 C01 [X(C18H12Br2N2O2)] -0.3488839 -0.0101637 0.0442561 @ -0.000023512 -0.000025686 -0.000000864 -0.000015142 -0.000008949 -0.000003170 -0.000037621 0.000030961 0.000059802 0.000048599 0.000001194 -0.000056249 0.000038225 0.000051366 0.000060667 0.000019220 -0.000032170 -0.000035677 0.000006184 -0.000013795 -0.000017286 0.000037296 -0.000006747 -0.000028176 -0.000008070 0.000018964 0.000024431 -0.000014703 -0.000003173 0.000024348 -0.000015649 0.000000132 0.000012663 -0.000008771 0.000004161 0.000003766 -0.000004117 0.000032975 0.000013620 0.000007719 -0.000008064 -0.000013836 0.000090057 -0.000025612 -0.000084678 0.000018268 -0.000012563 -0.000014330 -0.000031497 -0.000009244 0.000006659 -0.000011921 0.000036471 -0.000020324 -0.000041557 -0.000059426 0.000037969 -0.000030973 0.000022949 0.000048659 -0.000027886 -0.000021379 -0.000019767 0.000008929 0.000016508 0.000036713 -0.000008499 -0.000020180 -0.000033220 0.000006428 -0.000003128 0.000011034 0.000005501 0.000019842 -0.000018149 -0.000000130 0.000015532 -0.000001703 0.000001716 -0.000006835 0.000004258 0.000002160 -0.000003074 -0.000001016 0.000007019 0.000002120 -0.000002197 0.000002599 0.000004810 -0.000001838 0.000003910 0.000006434 -0.000004585 0.000000110 -0.000021154 0.000008223 -0.000014107 0.000015857 -0.000007844 -0.000009587 0.000005212 0.000012452 0.000002455 -0.000001128 0.000007203 -0.000002654 -0.000003181 -0.000007557 436.01279999999974 AuxInfo=1/0/N:17,16,14,13,11,10,12,24,23,21,8,22,7,9,18,20,15,19,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:36BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s8;s9;s8;s11s12;s3s5s9;s10;s13s16;;s4s6s18;s1s18;s18;s2s21;s20;s22s23;s10;s11;s12;s13;s14;s16;s17;s5;s6;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000258822 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H12Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 436.01279999999974 0 1 AuxInfo=1/0/N:17,16,14,13,11,10,12,24,23,21,8,22,7,9,18,20,15,19,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:36BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s8;s9;s8;s11s12;s3s5s9;s10;s13s16;;s4s6s18;s1s18;s18;s2s21;s20;s22s23;s10;s11;s12;s13;s14;s16;s17;s5;s6;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12887.inp" -scrdir="/scratch/" chk=000258822-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258822 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 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000042 0.016665 0.005279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.656944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1733.6796421528 266 614 266 82 82 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 36 36 36 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 0 0 0 0 0 0 0 0 0 0 436.01279999999974 AuxInfo=1/0/N:17,16,14,13,11,10,12,24,23,21,8,22,7,9,18,20,15,19,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:36BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s8;s9;s8;s11s12;s3s5s9;s10;s13s16;;s4s6s18;s1s18;s18;s2s21;s20;s22s23;s10;s11;s12;s13;s14;s16;s17;s5;s6;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.726138 0.000000 4.074114 9.245117 0.000000 4.828172 5.308684 4.760165 0.000000 4.401126 7.670406 2.298417 2.640380 0.000000 3.157465 6.630340 2.669478 2.287184 1.396056 0.000000 7.226416 10.321273 3.723756 5.032340 3.062222 4.436197 0.000000 8.610213 11.603021 4.913374 6.303567 4.448005 5.838363 1.453946 0.000000 6.237063 10.107688 2.451601 4.917801 2.462414 3.744321 1.449712 2.488756 0.000000 7.162522 9.563653 4.267851 4.416287 3.040896 4.265417 1.438192 2.476275 2.551972 0.000000 9.056861 12.547162 5.125828 7.249193 5.154865 6.510641 2.498416 1.433126 2.848157 3.790813 0.000000 6.878265 11.203159 2.895139 6.102125 3.610276 4.755009 2.473084 2.838518 1.404471 3.812706 2.440129 0.000000 9.689100 12.070081 6.182835 6.877567 5.422217 6.790155 2.495814 1.434408 3.803438 2.832967 2.490592 4.272751 0.000000 8.301220 12.378445 4.307095 7.175612 4.831535 6.070210 2.871887 2.459406 2.465186 4.305756 1.395522 1.423973 3.768134 0.000000 4.741497 8.958916 1.277137 4.027870 1.388051 2.387655 2.614653 3.904858 1.499523 3.118960 4.340729 2.450087 5.106106 3.787646 0.000000 8.419505 10.147258 5.659980 5.218985 4.336771 5.493200 2.470097 2.841375 3.819858 1.397291 4.273456 4.940147 2.441300 5.130938 4.514142 0.000000 9.613601 11.408762 6.497611 6.418523 5.384184 6.653264 2.871734 2.463043 4.320159 2.456473 3.769294 5.134138 1.395000 4.921104 5.355307 1.428975 0.000000 3.014300 4.263846 5.008569 2.436597 3.765923 2.498733 6.733804 8.125241 6.208649 6.268764 8.901110 7.223634 8.905297 8.519498 4.886377 7.258534 8.533992 0.000000 3.545980 5.328862 4.042401 1.282509 2.369211 1.374292 5.264604 6.637884 4.830401 4.822772 7.450233 5.923514 7.407308 7.157933 3.630422 5.843452 7.075309 1.510578 0.000000 1.972693 4.760231 5.137451 3.788307 4.512965 3.119688 7.536197 8.952382 6.811043 7.196535 9.609016 7.687258 9.851228 9.061785 5.363146 8.289363 9.567378 1.423470 2.662848 0.000000 4.306895 2.912954 6.337137 2.734297 4.810938 3.718522 7.609832 8.950926 7.268540 6.988250 9.824722 8.347027 9.578353 9.570196 6.063166 7.790512 9.069385 1.426563 2.444732 2.430440 0.000000 4.769297 1.957647 7.466821 4.132304 6.132422 4.944873 8.984330 10.338802 8.593614 8.353908 11.195130 9.634495 10.971417 10.891877 7.326604 9.140061 10.438405 2.464517 3.767979 2.802621 1.400360 0.000000 2.860741 4.234683 6.494582 4.901460 5.913986 4.524873 8.934053 10.351918 8.223426 8.539749 11.018876 9.082532 11.221334 10.461289 6.772414 9.578491 10.883759 2.472264 3.923221 1.412587 2.806773 2.422690 0.000000 4.211146 2.920897 7.556843 5.055498 6.619966 5.293562 9.596786 10.995303 9.036405 9.067701 11.760109 9.984195 11.745658 11.316622 7.653855 9.973792 11.292734 2.872268 4.370834 2.452908 2.448190 1.409982 1.409939 0.000000 6.282827 8.685064 3.869014 3.666447 2.453440 3.465875 2.199149 3.473825 2.810667 1.093828 4.685162 4.196956 3.925155 4.971332 2.812649 2.149863 3.438756 5.343618 3.963713 6.245848 6.085641 7.421198 7.563897 8.093834 0.000000 10.146759 13.519589 6.199659 8.225106 6.224260 7.588072 3.484499 2.183069 3.944440 4.656759 1.096454 3.439672 2.703601 2.168575 5.436173 4.893744 4.094250 9.955159 8.491897 10.689795 10.840034 12.218662 12.097962 12.817581 5.626138 0.000000 6.414955 11.231314 2.559907 6.363483 3.830890 4.733760 3.455179 3.933070 2.150564 4.693658 3.433459 1.094598 5.367257 2.192578 2.587379 5.912335 6.201919 7.143824 5.986668 7.426486 8.356156 9.568625 8.782628 9.780127 4.897462 4.348078 0.000000 10.705222 13.083143 7.084454 7.902731 6.442396 7.824017 3.481680 2.182341 4.669095 3.929354 2.701128 4.891174 1.096522 4.092101 6.054283 3.441516 2.167458 9.957239 8.453146 10.903290 10.618982 12.015519 12.278420 12.802993 5.021236 2.449420 5.969660 0.000000 8.908011 13.237263 4.952850 8.108241 5.738156 6.899680 3.966418 3.454987 3.447882 5.399882 2.167640 2.182927 4.655249 1.094693 4.631915 6.198555 5.893969 9.335181 8.026783 9.792288 10.422551 11.715458 11.172011 12.078197 6.049368 2.508323 2.519753 4.793527 0.000000 8.605862 9.769686 6.278155 5.190015 4.779586 5.753756 3.458848 3.936357 4.708094 2.159960 5.367932 5.919151 3.429548 6.201287 5.168670 1.095275 2.188600 7.215729 5.900428 8.295002 7.601264 8.896575 9.504714 9.788187 2.466235 5.969577 6.841379 4.342818 7.275925 0.000000 10.580171 11.964057 7.572637 7.170059 6.381480 7.606484 3.966671 3.457821 5.415167 3.442654 4.654888 6.201967 2.166705 5.893370 6.427560 2.190841 1.095055 9.350691 7.921399 10.435953 9.778246 11.124870 11.716330 12.044498 4.332062 4.793492 7.277731 2.505751 6.814886 2.516206 0.000000 5.192438 7.483567 3.264850 2.201282 1.026594 2.040016 2.912809 4.213343 2.748551 2.666249 5.082230 3.971579 4.998926 4.997291 2.174022 3.790319 4.834426 3.972253 2.464708 4.972370 4.758720 6.143655 6.321426 6.834029 2.188463 6.091039 4.388796 6.020795 5.963004 4.183733 5.769784 0.000000 2.367259 7.071398 2.241584 3.262479 2.047414 1.029498 4.902281 6.289526 3.980223 4.895275 6.812892 4.800047 7.355021 6.194548 2.489989 6.195412 7.322708 2.808934 2.166972 2.932367 4.191167 5.246957 4.323308 5.323497 4.111801 7.905021 4.570559 8.368356 6.929145 6.507218 8.314796 2.917154 0.000000 5.161252 3.048494 6.569675 2.263391 4.736906 3.901308 7.286357 8.556610 7.126464 6.575756 9.506863 8.265283 9.058697 9.390843 6.084239 7.237265 8.476654 2.148795 2.527698 3.406517 1.094267 2.190350 3.900558 3.451873 5.746784 10.476386 8.403346 10.075945 10.286682 6.995442 9.115105 4.452550 4.592066 0.000000 2.896509 5.088949 6.869150 5.892177 6.619127 5.225012 9.620991 11.040857 8.809030 9.302266 11.632156 9.575460 11.976413 10.981212 7.323370 10.395428 11.694898 3.457608 4.827565 2.174131 3.900075 3.415341 1.093306 2.168059 8.324584 12.719672 9.175233 13.029151 11.632153 10.356128 12.558351 7.136995 4.833645 4.993791 0.000000 5.031541 3.039195 8.578286 6.114058 7.709262 6.374451 10.687620 12.087957 10.118316 10.144218 12.849340 11.048433 12.831080 12.389130 8.723628 11.029255 12.357463 3.965475 5.463093 3.442818 3.442827 2.187616 2.176169 1.093225 9.160620 13.907767 10.813126 13.889644 13.135291 10.808576 13.091261 7.925637 6.358552 4.365706 2.498606 0.000000 C18H12Br2N2O2 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 0 0 0 0 0 0 0 0 0 0 436.01279999999974 AuxInfo=1/0/N:17,16,14,13,11,10,12,24,23,21,8,22,7,9,18,20,15,19,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:36BrBrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s8;s9;s8;s11s12;s3s5s9;s10;s13s16;;s4s6s18;s1s18;s18;s2s21;s20;s22s23;s10;s11;s12;s13;s14;s16;s17;s5;s6;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2589803 0.0648145 0.0534130 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= 13861 NPrTT= 70635 LenC2= 11468 LenP2D= 35980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 266 RedAO= T EigKep= 4.39D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -978.186873959694 -977.343987460562 0.842886499132 -978.034676766195 -0.690689305633 -978.516749777664 -0.482073011469 -978.569869130670 -0.053119353006 -978.591017691681 -0.021148561010 -978.596225274761 -0.005207583080 -978.597469429297 -0.001244154536 -978.597804273430 -0.000334844132 -978.597903906013 -0.000099632583 -978.597909600801 -0.000005694788 -978.597913481357 -0.000003880556 -978.597913720135 -0.000000238778 -978.597913759879 -0.000000039744 -978.597913766380 -0.000000006501 -978.597913766488 -0.000000000108 -978.597913766532 -0.000000000044 -978.597913766538 -0.000000000006 -978.597913767 18 9.561555686532e+02 -5.735518766371e+03 2.067085641798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284778. IVT= 234514 IEndB= 234514 NGot= 939524096 MDV= 308756267 LenX= 308756267 LenY= 308685070 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523466 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061334. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 110 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 9.39D+02 1.87D+01. AX will form 110 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 3.45D+02 3.17D+00. 108 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 2.02D+00 2.23D-01. 108 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.60D-03 4.74D-03. 95 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 4.74D-07 6.17D-05. 24 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 5.91D-11 6.66D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.08D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 556 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.545 -20.117 298.221 20.718 -21.125 122.674 666.317 -62.299 682.344 61.801 -53.888 219.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3672.400S 2018-02-21T19:52:56.000+01:00 -18.75508 -18.75089 -14.08497 -14.08175 -10.03028 -10.02105 -9.99622 -9.98448 -9.96658 -9.94938 -9.94900 -9.94170 -9.93913 -9.93645 -9.93239 -9.92316 -9.92181 -9.92058 -9.92017 -9.91991 -9.91925 -9.91872 -1.00408 -0.96116 -0.91468 -0.83606 -0.81310 -0.79712 -0.78549 -0.76088 -0.75647 -0.72909 -0.71883 -0.68632 -0.68351 -0.67265 -0.62776 -0.60671 -0.58976 -0.57638 -0.57245 -0.56902 -0.54450 -0.50286 -0.49727 -0.48527 -0.47158 -0.46554 -0.45556 -0.44613 -0.43291 -0.42811 -0.41831 -0.40900 -0.39807 -0.39484 -0.38716 -0.38554 -0.38056 -0.37089 -0.36701 -0.36259 -0.35516 -0.35296 -0.34320 -0.33996 -0.31970 -0.31231 -0.30975 -0.30505 -0.29471 -0.28454 -0.27466 -0.26907 -0.26716 -0.25977 -0.24082 -0.23688 -0.23414 -0.22490 -0.21287 -0.20390 -0.10608 -0.09140 -0.07437 -0.07374 -0.05993 -0.05656 -0.04997 -0.01393 0.00037 0.03186 0.03581 0.04148 0.04174 0.04799 0.04849 0.05643 0.06202 0.08228 0.08510 0.09685 0.09966 0.10667 0.11227 0.11507 0.12244 0.12705 0.13696 0.13726 0.14192 0.14904 0.16138 0.17044 0.17966 0.18007 0.18290 0.18911 0.19676 0.21031 0.21190 0.21910 0.23515 0.24033 0.24083 0.24715 0.25424 0.26177 0.26728 0.27132 0.27340 0.28372 0.28793 0.28988 0.29874 0.31118 0.31983 0.32493 0.32924 0.33337 0.33561 0.33698 0.34250 0.34552 0.35155 0.35290 0.35522 0.35985 0.36073 0.36623 0.36907 0.37149 0.37871 0.38190 0.38668 0.38923 0.39186 0.39324 0.40300 0.40835 0.41292 0.41575 0.41784 0.42313 0.42648 0.43865 0.44208 0.44561 0.44837 0.45230 0.45609 0.46282 0.46904 0.48089 0.48733 0.48983 0.49527 0.51540 0.52458 0.54978 0.55841 0.56188 0.57292 0.57890 0.58354 0.59274 0.60051 0.60917 0.61925 0.63117 0.63862 0.65549 0.67190 0.68133 0.69637 0.70431 0.72007 0.72783 0.74627 0.76180 0.77475 0.78889 0.79083 0.80824 0.82762 0.85075 0.86574 0.88599 0.91048 0.92437 0.92655 0.93495 0.94259 0.95256 0.96076 0.97000 0.98166 0.99138 1.00410 1.02152 1.03768 1.05053 1.06536 1.10827 1.11747 1.13390 1.14499 1.16126 1.18468 1.20538 1.21950 1.23286 1.26123 1.29015 1.30470 1.35194 1.40367 1.43052 1.46217 1.51082 1.69498 1.70633 7.52497 8.50978 22.24219 22.25361 22.46134 22.46680 22.51938 22.52720 22.55759 22.56944 22.57885 22.60247 22.63941 22.65340 22.66038 22.68206 22.71289 22.74819 22.75398 22.77733 31.41970 31.49737 41.54485 41.55496 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 27 28 29 30 31 32 33 34 35 36 Br Br O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.057619 0.034402 -0.291997 -0.321951 -0.338263 -0.310276 0.199350 0.399273 0.175323 -0.389496 -0.430647 -0.379406 -0.425189 -0.240454 0.130411 -0.249917 -0.243306 0.335413 0.210187 -0.381314 -0.237971 -0.216933 -0.159836 -0.196787 0.268605 0.243112 0.272584 0.240662 0.236246 0.235253 0.234006 0.378057 0.332014 0.309399 0.258285 0.263540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Br O O N N C C C C C C C C C C C C C C C C C C 0.057619 0.034402 -0.291997 -0.321951 0.039794 0.021738 0.199350 0.399273 0.175323 -0.120891 -0.187535 -0.106823 -0.184527 -0.004208 0.130411 -0.014663 -0.009299 0.335413 0.210187 -0.381314 0.071428 -0.216933 0.098449 0.066753 0.00000 -3.45562334e-01 -6.31672937e-02 -1.95454416e-02 4.08544719e+02 -2.01166732e+01 2.98221447e+02 2.07175505e+01 -2.11254003e+01 1.22673986e+02 -4.8060 -3.7370 -0.0004 -0.0004 -0.0004 3.6283 10.0659 26.0841 26.8859 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8672 25.9642 26.8533 37.3429 65.3183 68.4078 99.2199 112.5733 116.9494 148.4479 177.1102 184.5900 189.5097 201.5390 232.1206 265.5925 279.3122 308.1999 334.2707 349.2602 365.9558 412.2549 420.7866 442.7462 447.9023 472.7456 506.6822 521.6277 523.4463 528.9235 569.8103 614.5088 635.1780 647.4000 651.1447 656.0341 675.9217 710.0790 717.6715 742.8449 760.8113 771.7828 788.4022 789.4482 817.2674 828.1837 843.0148 890.0583 920.1510 940.9548 945.2583 964.0732 973.7666 990.6102 994.9781 1000.6528 1007.3682 1031.7844 1057.5858 1076.2549 1096.4023 1120.8271 1138.6949 1154.5334 1179.5558 1188.5890 1210.8187 1230.4173 1236.9379 1246.0554 1252.0028 1287.7262 1347.9970 1362.7038 1369.5712 1397.2900 1410.7533 1415.4541 1438.4485 1439.5571 1454.7127 1500.0201 1516.8406 1523.2915 1547.0747 1570.3182 1582.4646 1586.1537 1595.3257 1630.3469 3125.7675 3128.8524 3139.3445 3150.4281 3156.2667 3162.6995 3163.7533 3168.5072 3170.2329 3181.8988 3404.9757 3483.2340 8.0227 7.6355 8.3738 7.8183 8.3609 8.1182 7.6388 10.3483 7.3125 5.6314 5.5710 8.0237 5.8489 62.9671 4.8725 7.1814 7.0575 6.3084 7.6324 7.3341 5.7693 3.8472 8.3683 3.5101 4.3419 3.2977 5.2346 5.9552 5.1031 6.3818 3.6234 1.7244 3.2978 4.8647 4.3082 1.4886 2.7551 6.4375 3.2577 3.7426 1.5898 6.9589 3.6369 2.2132 1.3356 1.6716 5.8503 1.6288 5.9541 1.4038 1.4017 1.3594 1.3819 6.3091 1.4440 1.3543 4.6382 2.5157 3.0763 2.6257 2.0292 2.1552 1.6388 1.3657 1.1464 1.3716 1.8710 1.8803 1.9044 1.8534 1.3773 1.8658 3.6544 3.9516 2.8083 2.9549 5.3890 3.4147 2.5345 2.4306 2.4967 3.6507 3.4464 4.4113 7.4101 7.7543 7.5902 7.4236 5.3923 6.5391 1.0872 1.0875 1.0888 1.0918 1.0942 1.0896 1.0911 1.0985 1.0996 1.0980 1.0820 1.0798 0.0005 0.0030 0.0036 0.0064 0.0210 0.0224 0.0443 0.0773 0.0589 0.0731 0.1030 0.1611 0.1238 1.5069 0.1547 0.2985 0.3244 0.3530 0.5025 0.5271 0.4552 0.3852 0.8730 0.4054 0.5132 0.4342 0.7918 0.9547 0.8238 1.0519 0.6932 0.3836 0.7839 1.2013 1.0762 0.3775 0.7416 1.9124 0.9886 1.2168 0.5422 2.4422 1.3319 0.8127 0.5256 0.6755 2.4496 0.7602 2.9702 0.7323 0.7379 0.7444 0.7720 3.6477 0.8422 0.7990 2.7731 1.5779 2.0273 1.7919 1.4372 1.5952 1.2519 1.0726 0.9398 1.1417 1.6161 1.6772 1.7167 1.6955 1.2720 1.8229 3.9124 4.3234 3.1036 3.3991 6.3191 4.0309 3.0899 2.9677 3.1130 4.8398 4.6719 6.0309 10.4495 11.2660 11.1988 11.0042 8.0858 10.2406 6.2584 6.2729 6.3222 6.3844 6.4225 6.4214 6.4348 6.4976 6.5112 6.5500 7.3912 7.7188 0.0022 1.0957 1.1078 0.3982 0.5481 0.1969 8.0564 1.2981 2.6247 3.1422 2.8596 1.1897 2.0722 0.0043 9.5205 0.3260 4.2500 1.5453 8.5648 3.2749 60.2709 1.3461 17.2704 2.6978 15.2962 0.5844 18.4465 9.5449 18.8070 7.1669 23.9036 31.6344 8.6319 1.7288 7.4500 131.7370 4.7074 19.0929 8.4886 1.6858 0.7975 1.5349 17.8125 59.1948 36.4074 49.7386 1.8288 9.1735 25.8598 1.1171 10.4659 4.3689 1.3597 88.1657 8.3667 1.0081 2.2907 7.2859 20.8381 4.9641 7.0093 2.7394 8.2103 0.3345 0.5656 7.4415 16.6921 19.0885 6.7692 14.9563 40.7610 2.9559 54.5830 125.8592 5.4014 243.5853 35.4898 605.5683 28.9068 3.6503 62.4549 244.0973 16.5180 143.2812 50.2771 5.3018 5.0594 9.8258 3.8523 1.0639 1.5426 3.9469 7.3020 13.9747 26.2150 1.2865 10.1860 24.0117 13.6050 2.7530 121.3767 63.6646 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.03 -0.13 -0.02 -0.03 0.11 -0.01 -0.01 0.19 0.00 0.04 -0.15 0.00 0.02 0.00 0.00 0.01 0.01 0.01 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