Gaussian 09 GINC-KIMIK2025 CBGUSER 000157758 EM64L-G09RevD.01 30-Aug-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 326.0613999999998 0 1 AuxInfo=1/0/N:12,13,11,17,18,9,19,16,15,14,20,10,8,1,7,6,5,3,4,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.2,19.1,20.1/rA:34BrO1OO1N2NN2CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s2s6s8;s8;s9;s9;s5s6;s7s14;s15;s16;s7;s1s17s18;s3s4s16;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1134.inp" -scrdir="/scratch/" chk=000157758.chk nprocshared=4 mem=7GB #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 000157758 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 79 16 16 16 14 14 14 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 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 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 0 0 0 2 2 2 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 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 (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 1 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 10 20 34 20 8 14 10 14 31 15 18 9 10 11 12 13 21 22 23 24 25 26 27 28 29 30 15 16 17 20 19 32 19 33 1.8834 1.2204 1.3609 0.981 1.2347 1.486 1.2988 1.3641 1.3567 1.0137 1.3565 1.3519 1.523 1.5154 1.523 1.5284 1.5285 1.0982 1.0956 1.0949 1.0971 1.0949 1.0964 1.0941 1.0951 1.0961 1.0942 1.4453 1.391 1.3905 1.4553 1.3904 1.0877 1.3855 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 8 10 10 14 15 5 5 5 9 9 10 8 8 8 12 12 13 2 2 6 8 8 8 22 22 23 9 9 9 25 25 26 9 9 9 28 28 29 5 5 6 7 7 14 15 15 17 16 16 19 7 7 19 1 1 17 3 3 4 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 14 14 31 31 18 9 10 11 10 11 11 12 13 21 13 21 21 6 8 8 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 15 15 14 16 16 17 20 20 19 32 32 19 33 33 17 18 18 4 16 16 111.8362 105.8012 108.995 124.9559 126.0491 116.7685 109.1775 103.9055 109.1909 110.975 112.2447 110.9916 110.723 110.7265 109.4684 110.435 107.4719 107.9129 128.0155 126.233 105.7514 111.3863 112.3795 110.7261 108.8035 106.9153 106.358 112.55 109.8057 112.3785 106.7039 108.5905 106.4808 112.2276 110.2208 111.9088 107.269 108.5177 106.4241 115.5468 125.5416 118.9114 115.0239 123.265 121.7111 118.2745 121.9603 119.7653 119.7422 119.901 120.3568 124.0479 114.385 121.5671 121.0614 121.0367 117.902 122.1746 112.4387 125.3866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 14 14 14 8 8 14 14 31 31 10 10 31 31 18 18 15 15 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 5 5 5 9 9 9 10 10 10 8 8 8 13 13 13 21 21 21 8 8 8 12 12 12 21 21 21 5 5 6 6 7 7 14 14 15 15 20 20 15 15 17 17 16 16 32 32 7 7 33 33 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 8 8 8 14 14 10 10 10 10 14 14 14 14 15 15 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 4 16 9 10 11 6 15 2 8 2 8 5 15 5 15 14 16 19 33 12 13 21 12 13 21 12 13 21 2 6 2 6 2 6 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 16 7 16 17 20 17 20 19 32 19 32 3 4 3 4 1 18 1 18 1 17 1 17 0.246 -179.6881 118.4211 -0.0386 -118.5239 0.0615 179.9617 179.9417 0.0281 -0.0827 -179.9963 -0.0598 -179.9671 179.9649 0.0576 -179.9724 -0.0064 0.0006 -179.9972 -55.3656 67.4738 -173.6736 58.5776 -178.583 -59.7304 -176.5816 -53.7422 65.1105 -179.9097 0.0059 62.8746 -117.2099 -62.6704 117.2452 -172.4341 -50.0492 68.7314 -51.2258 71.1591 -170.0603 73.6059 -164.0092 -45.2286 63.8971 -177.3961 -59.078 -59.1113 59.5955 177.9136 -176.5874 -57.8806 60.4375 -55.6043 -175.0947 66.6821 67.4021 -52.0883 -170.3115 -175.3939 65.1157 -53.1075 179.9713 0.0047 -0.1315 179.9019 0.0106 -179.9691 179.9744 -0.0053 -0.0089 179.9951 179.9713 -0.0247 89.9194 -90.0121 -90.06 90.0085 -179.9925 0.0036 0.0035 179.9996 179.9968 0.0007 -0.0056 179.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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 34 34 34 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= 10878 NPrTT= 55393 LenC2= 9971 LenP2D= 32598. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 8.40D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00210 0.00340 0.00401 0.00533 0.00885 0.01587 0.01843 0.01953 0.02046 0.02131 0.02190 0.02213 0.02239 0.02247 0.02288 0.02296 0.02387 0.02543 0.03330 0.03507 0.04592 0.04864 0.05131 0.05268 0.05423 0.05497 0.05639 0.05677 0.05700 0.05743 0.07318 0.09551 0.13201 0.14560 0.15703 0.15766 0.15989 0.15998 0.16001 0.16009 0.16011 0.16021 0.16026 0.16050 0.16057 0.16126 0.17222 0.17907 0.18853 0.19359 0.22519 0.23501 0.24088 0.24721 0.24857 0.24986 0.25011 0.25055 0.25203 0.25584 0.28851 0.29613 0.29848 0.30009 0.30710 0.32178 0.32933 0.33799 0.34024 0.34100 0.34156 0.34196 0.34264 0.34275 0.34284 0.34397 0.34685 0.35157 0.35405 0.37114 0.40009 0.45094 0.45265 0.45574 0.46569 0.48024 0.49281 0.50747 0.51231 0.51913 0.53498 0.54110 0.65061 0.88770 0.93131 RFO step: Lambda=-7.23053784D-08. 1 2 3 0.00184491 0.00000118 0.00000000 0.00000072 0.00000021 0.00000021 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 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 3.68106 2.36916 2.63470 1.88177 2.35910 2.84506 2.49130 2.65908 2.66320 1.93050 2.59145 2.56464 2.96717 2.95185 2.92694 2.92544 2.92065 2.09686 2.08626 2.08109 2.08643 2.08888 2.08789 2.08873 2.08851 2.08891 2.08610 2.78673 2.68821 2.67105 2.84384 2.66294 2.06650 2.67220 2.06738 1.90880 1.85685 1.90559 2.22448 2.15276 2.08181 1.93384 1.83302 1.90513 1.92175 1.96825 1.89662 1.94617 1.95281 1.83217 1.93333 1.89013 1.90516 2.21548 2.24717 1.82049 1.91337 1.92458 1.93413 1.91505 1.89188 1.88431 1.93579 1.91981 1.95176 1.88794 1.89259 1.87373 1.92850 1.91794 1.96163 1.89140 1.88671 1.87552 2.00852 2.19010 2.08407 2.00620 2.13380 2.14242 2.06262 2.16018 2.06029 2.07437 2.09627 2.11248 2.11991 2.04475 2.11851 2.10151 2.09021 2.09144 2.15677 1.93994 2.18087 0.15979 -3.09047 2.08511 0.01053 -2.02042 0.00407 3.11137 -3.12794 0.02343 0.04171 -3.09011 -0.01886 -3.12840 3.09607 -0.01347 3.06588 -0.03466 -0.02435 3.12369 -1.00424 1.17199 -3.04707 1.01591 -3.09104 -1.02692 3.13752 -0.96944 1.09469 3.13083 -0.02078 1.04814 -2.10346 -1.11557 2.01600 -3.12602 -1.01574 1.06961 -0.96861 1.14167 -3.05617 1.16717 -3.00574 -0.92039 1.10953 -3.08581 -1.00551 -1.07756 1.01028 3.09058 3.11689 -1.07845 1.00185 -0.96771 -3.05406 1.14147 1.21564 -0.87071 -2.95837 -2.98785 1.20898 -0.87868 -2.94231 0.15800 0.16363 -3.01924 0.07253 -3.08441 -3.02480 0.10145 -0.05105 3.10174 3.10500 -0.02540 1.21951 -2.03255 -1.93742 1.09371 -3.13820 -0.00404 -0.00791 3.12625 -3.10525 0.04373 0.02963 -3.10458 0.00000 -0.00007 0.00001 -0.00002 -0.00004 -0.00006 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00003 0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00002 -0.00002 -0.00004 -0.00010 -0.00005 0.00000 -0.00005 -0.00001 -0.00005 -0.00003 0.00001 -0.00012 0.00002 0.00002 -0.00004 -0.00003 -0.00002 0.00000 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-0.00019 0.00000 0.00004 -0.00004 0.00012 0.00016 0.00007 0.00002 0.00007 -0.00002 -0.00110 -0.00124 -0.00132 -0.00110 -0.00124 -0.00132 -0.00105 -0.00118 -0.00127 -0.00118 -0.00125 -0.00130 -0.00120 -0.00126 -0.00132 -0.00119 -0.00125 -0.00131 0.00189 0.00142 0.00127 0.00080 0.00039 0.00027 0.00089 0.00078 -0.00042 -0.00022 -0.00031 -0.00011 -0.00169 -0.00177 -0.00181 -0.00189 0.00015 0.00020 -0.00005 0.00000 0.00012 0.00007 -0.00005 -0.00010 3.68113 2.36906 2.63474 1.88174 2.35905 2.84480 2.49128 2.65913 2.66313 1.93049 2.59144 2.56463 2.96736 2.95167 2.92708 2.92541 2.92049 2.09683 2.08622 2.08108 2.08642 2.08891 2.08788 2.08867 2.08848 2.08890 2.08606 2.78676 2.68814 2.67112 2.84372 2.66284 2.06647 2.67217 2.06736 1.90880 1.85690 1.90555 2.22465 2.15263 2.08182 1.93406 1.83306 1.90504 1.92178 1.96811 1.89657 1.94616 1.95282 1.83220 1.93333 1.89018 1.90509 2.21550 2.24715 1.82048 1.91340 1.92460 1.93406 1.91507 1.89194 1.88426 1.93595 1.91985 1.95165 1.88773 1.89274 1.87370 1.92849 1.91797 1.96168 1.89145 1.88660 1.87553 2.00846 2.19014 2.08407 2.00628 2.13377 2.14235 2.06265 2.16024 2.06020 2.07431 2.09627 2.11255 2.11989 2.04481 2.11846 2.10155 2.09011 2.09150 2.15678 1.93993 2.18087 0.16016 -3.09017 2.08519 0.01044 -2.02043 0.00432 3.11103 -3.12798 0.02365 0.04169 -3.08987 -0.01918 -3.12817 3.09574 -0.01325 3.06528 -0.03478 -0.02445 3.12375 -1.00375 1.17246 -3.04665 1.01659 -3.09038 -1.02631 3.13806 -0.96891 1.09516 3.13101 -0.02087 1.04804 -2.10385 -1.11549 2.01581 -3.12602 -1.01570 1.06957 -0.96849 1.14183 -3.05609 1.16719 -3.00567 -0.92041 1.10842 -3.08705 -1.00684 -1.07866 1.00905 3.08926 3.11585 -1.07963 1.00059 -0.96889 -3.05530 1.14017 1.21444 -0.87198 -2.95969 -2.98904 1.20773 -0.87999 -2.94042 0.15942 0.16490 -3.01844 0.07292 -3.08413 -3.02390 0.10223 -0.05146 3.10152 3.10469 -0.02551 1.21781 -2.03433 -1.93923 1.09182 -3.13805 -0.00384 -0.00796 3.12625 -3.10513 0.04380 0.02957 -3.10468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.008534 0.001845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.704357e-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 1 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 18 19 10 20 34 20 8 14 10 14 31 15 18 9 10 11 12 13 21 22 23 24 25 26 27 28 29 30 15 16 17 20 19 32 19 33 1.9479 1.2537 1.3942 0.9958 1.2484 1.5055 1.3183 1.4071 1.4093 1.0216 1.3713 1.3571 1.5702 1.5621 1.5489 1.5481 1.5455 1.1096 1.104 1.1013 1.1041 1.1054 1.1049 1.1053 1.1052 1.1054 1.1039 1.4747 1.4225 1.4135 1.5049 1.4092 1.0935 1.4141 1.094 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 8 10 10 14 15 5 5 5 9 9 10 8 8 8 12 12 13 2 2 6 8 8 8 22 22 23 9 9 9 25 25 26 9 9 9 28 28 29 5 5 6 7 7 14 15 15 17 16 16 19 7 7 19 1 1 17 3 3 4 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 14 14 31 31 18 9 10 11 10 11 11 12 13 21 13 21 21 6 8 8 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 15 15 14 16 16 17 20 20 19 32 32 19 33 33 17 18 18 4 16 16 109.3662 106.3894 109.1824 127.4532 123.3442 119.279 110.8009 105.0244 109.1558 110.1082 112.7725 108.6684 111.5076 111.8877 104.9757 110.7718 108.2963 109.1576 126.9376 128.7535 104.3062 109.6281 110.2706 110.8176 109.7246 108.3968 107.9627 110.9126 109.9971 111.8277 108.1708 108.4376 107.3571 110.4951 109.89 112.393 108.3695 108.1007 107.4595 115.0796 125.4833 119.4087 114.9467 122.2578 122.7515 118.1793 123.7693 118.0458 118.8529 120.1076 121.0364 121.462 117.1554 121.3815 120.4075 119.7603 119.8308 123.5738 111.1504 124.9548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 14 14 14 8 8 14 14 31 31 10 10 31 31 18 18 15 15 5 5 5 10 10 10 11 11 11 5 5 9 9 11 11 5 5 5 9 9 9 10 10 10 8 8 8 13 13 13 21 21 21 8 8 8 12 12 12 21 21 21 5 5 6 6 7 7 14 14 15 15 20 20 15 15 17 17 16 16 32 32 7 7 33 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 20 20 8 8 8 14 14 10 10 10 10 14 14 14 14 15 15 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 4 16 9 10 11 6 15 2 8 2 8 5 15 5 15 14 16 19 33 12 13 21 12 13 21 12 13 21 2 6 2 6 2 6 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 16 7 16 17 20 17 20 19 32 19 32 3 4 3 4 1 18 1 18 1 17 1 9.1551 -177.0707 119.468 0.6032 -115.7614 0.233 178.2683 -179.2176 1.3422 2.3899 -177.0503 -1.0808 -179.2443 177.3917 -0.7719 175.662 -1.9856 -1.395 178.974 -57.5385 67.1501 -174.5842 58.2076 -177.1038 -58.8381 179.7666 -55.5448 62.7209 179.3832 -1.1906 60.0541 -120.5196 -63.9177 115.5085 -179.1078 -58.1977 61.284 -55.4972 65.4129 -175.1054 66.8738 -172.2161 -52.7344 63.5712 -176.804 -57.6117 -61.7397 57.885 177.0774 178.5849 -61.7904 57.402 -55.4455 -174.9845 65.4014 69.6511 -49.888 -169.5021 -171.1914 69.2695 -50.3446 -168.5819 9.0528 9.3753 -172.99 4.1558 -176.7235 -173.308 5.8126 -2.9248 177.7166 177.9034 -1.4552 69.8725 -116.4567 -111.0057 62.665 -179.8054 -0.2315 -0.453 179.1209 -177.9179 2.5054 1.6974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.0613999999998 AuxInfo=1/0/N:12,13,11,17,18,9,19,16,15,14,20,10,8,1,7,6,5,3,4,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.2,19.1,20.1/rA:34BrO1OO1N2NN2CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s2s6s8;s8;s9;s9;s5s6;s7s14;s15;s16;s7;s1s17s18;s3s4s16;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.082530 0.000000 5.900543 6.448118 0.000000 6.020759 6.478863 2.272949 0.000000 6.946822 3.552210 3.065015 3.030367 0.000000 6.771522 2.323963 4.748571 4.809988 2.246597 0.000000 4.143383 4.954343 4.425506 4.544539 3.594587 2.675309 0.000000 8.255875 2.443818 4.387887 4.356348 1.486039 2.297744 4.538152 0.000000 9.100974 3.074750 4.578657 5.111806 2.452504 3.370854 5.520010 1.523001 0.000000 8.083348 1.220420 5.264873 5.290921 2.363729 1.364105 4.028210 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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 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 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 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 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.21440 0.80331 0.92724 1.38662 1.35693 0.14840 0.51707 0.52838 0.00833 0.02305 0.01535 1.13244 0.85922 0.97223 0.83703 1.18520 1.19950 1.02214 0.30900 0.30978 0.35504 1.13230 0.85942 0.95249 0.86965 1.20818 1.10043 1.16516 0.43314 0.30643 0.36105 1.13253 0.85913 0.97785 0.85881 1.07210 1.18660 1.12133 0.35932 0.36845 0.26569 1.15979 0.83011 0.87864 0.84947 0.91591 1.11239 0.88138 -0.04088 0.24167 0.25733 1.15906 0.83099 0.83500 0.68795 1.00812 1.01606 1.14956 0.08247 0.14760 0.45122 1.15975 0.83025 0.88883 0.76197 0.99535 1.09596 0.84002 -0.00034 0.18468 0.28118 1.17430 0.81378 0.73609 0.53333 0.83037 0.86436 0.91126 -0.05852 0.00776 0.05970 1.17429 0.81407 0.72862 0.54595 0.89913 0.88285 0.85271 0.11371 0.04067 0.03150 1.17443 0.81384 0.78886 0.21611 0.85648 0.93907 0.74062 0.10459 0.14986 0.17095 1.17419 0.81423 0.72633 0.71378 0.92193 0.94376 0.86802 0.21457 0.24367 0.14972 1.17419 0.81425 0.72363 0.70572 0.92210 0.92872 0.88204 0.21385 0.23275 0.16410 1.17420 0.81426 0.72413 0.69860 0.93087 0.86943 0.92758 0.24712 0.14280 0.22510 1.17428 0.81375 0.78375 0.23210 0.94259 0.85761 0.81685 -0.07590 0.12235 0.17364 1.17427 0.81367 0.76530 0.41562 0.92876 0.89598 0.79987 0.03960 0.04754 0.21357 1.17421 0.81378 0.76640 0.31233 0.93926 0.92813 0.79883 -0.16250 -0.14039 0.18901 1.17434 0.81394 0.75820 0.53051 0.93222 0.95121 0.75347 0.00132 0.12324 0.19302 1.17436 0.81403 0.76938 0.48149 0.87691 0.97088 0.76483 0.15396 0.17604 0.18713 1.17439 0.81398 0.74613 0.64133 0.81077 0.96180 0.82145 -0.11230 0.00674 0.26888 1.17451 0.81368 0.80782 0.24768 0.78151 0.87681 0.82623 0.19581 0.16785 0.06761 0.51737 0.24066 0.51105 0.25355 0.51144 0.23410 0.51391 0.25686 0.51291 0.24462 0.51483 0.26173 0.51751 0.24706 0.51315 0.25285 0.51489 0.26921 0.51758 0.24932 0.47904 0.16884 0.51299 0.21126 0.51748 0.21054 0.47585 0.13342 2.4946 -1.6182 -1.5767 3.3657 -122.3731 -125.5792 -129.7917 11.7482 -0.2369 4.9015 3.5416 0.3354 -3.8770 11.7482 -0.2369 4.9015 -67.0346 -40.5862 15.7861 -0.0728 -45.8226 2.9117 -57.1299 11.1160 -17.5085 1.9300 -6813.4816 -1535.7583 -672.0012 14.8249 25.5853 -33.2325 53.4735 37.2517 13.7386 -1522.7460 -1282.9488 -412.0900 -19.0204 12.7298 -32.6399 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 0 326.0613999999998 AuxInfo=1/0/N:12,13,11,17,18,9,19,16,15,14,20,10,8,1,7,6,5,3,4,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.2,19.1,20.1/rA:34BrO1OO1N2NN2CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s2s6s8;s8;s9;s9;s5s6;s7s14;s15;s16;s7;s1s17s18;s3s4s16;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.280065 0.000000 6.206986 6.308141 0.000000 5.894757 7.134488 2.329672 0.000000 7.073836 3.661303 3.021080 3.494002 0.000000 6.917116 2.381604 4.583998 5.334140 2.302005 0.000000 4.201911 5.088822 4.381210 4.766652 3.641165 2.752549 0.000000 8.400281 2.542344 4.292397 4.889915 1.505540 2.346542 4.611230 0.000000 9.393295 3.165976 4.424404 5.489036 2.532000 3.474963 5.718340 1.570159 0.000000 8.265805 1.253704 5.122017 5.889836 2.434324 1.407122 4.141380 1.562051 2.567456 0.000000 9.143097 3.150874 5.327328 5.320511 2.489179 3.394424 5.507737 1.548871 2.597518 2.527422 0.000000 9.020815 3.615656 4.025567 5.679709 3.003463 3.535739 5.472317 2.577646 1.548074 3.025591 3.964882 0.000000 9.924661 4.614527 4.365257 5.177353 3.107662 4.733364 6.639801 2.581360 1.545539 3.951021 3.052614 2.546034 0.000000 6.179414 3.510910 3.327049 3.930345 1.318338 1.409305 2.400232 2.263792 3.392710 2.295497 3.322766 3.472474 4.283547 0.000000 4.713092 4.830922 3.140627 3.548046 2.483881 2.490342 1.371337 3.708219 4.741277 3.683590 4.647684 4.585945 5.467817 1.474673 0.000000 4.240719 6.049125 2.392214 2.444562 3.017328 3.804737 2.446747 4.478140 5.329129 4.835937 5.322651 5.152281 5.700161 2.543241 1.422542 0.000000 2.925559 7.258980 3.398877 3.122888 4.411489 4.922161 2.824609 5.856741 6.735080 6.087632 6.638383 6.476817 7.089805 3.807813 2.433214 1.413459 0.000000 2.920371 6.427083 4.956513 5.129248 4.811413 4.107757 1.357147 5.907891 6.988525 5.497960 6.747989 6.667933 7.811406 3.661359 2.354317 2.794691 2.442907 0.000000 1.947934 7.414202 4.585334 4.469539 5.145811 5.036271 2.417587 6.458125 7.455558 6.357847 7.256050 7.135248 8.035597 4.235271 2.766039 2.430215 1.409165 1.414070 0.000000 5.420577 6.393303 1.394224 1.248382 2.865432 4.456827 3.840893 4.338038 4.906565 5.144273 5.098624 4.838600 4.880253 3.059460 2.582295 1.504897 2.502563 4.298865 3.795996 0.000000 10.292109 2.858304 5.525867 6.547273 3.442833 3.922479 6.436202 2.144078 1.109610 2.721072 2.796306 2.169397 2.178418 4.172487 5.594711 6.319917 7.718304 7.754980 8.346341 5.984586 0.000000 10.139358 2.990447 6.261201 6.392265 3.447810 3.973030 6.352018 2.183258 2.803564 2.813813 1.104002 4.243969 3.327577 4.195275 5.590500 6.357760 7.683151 7.636456 8.243044 6.146747 2.551515 0.000000 9.345137 4.202852 5.155390 4.891166 2.723817 4.216919 6.029364 2.189450 2.891535 3.491920 1.101266 4.307616 2.753761 3.816706 5.002513 5.398104 6.703512 7.185148 7.495796 4.895163 3.251369 1.803405 0.000000 8.696090 3.335299 5.671945 5.369743 2.758237 3.290174 5.134812 2.198530 3.554703 2.713901 1.104091 4.769946 4.091675 3.274818 4.439822 5.191515 6.390976 6.314026 6.874865 5.194492 3.769183 1.790867 1.783750 0.000000 8.190141 4.291487 2.983669 4.835249 2.695933 3.559524 4.963534 2.863438 2.200007 3.447201 4.298438 1.105387 2.818745 3.119057 3.967139 4.313676 5.595067 6.044670 6.347289 3.923394 3.098331 4.815540 4.503151 5.000964 0.000000 9.933427 4.409223 4.656254 6.430290 4.029273 4.610936 6.511163 3.535323 2.187941 4.011592 4.776495 1.104864 2.773410 4.565923 5.622775 6.085287 7.380403 7.667683 8.085267 5.636846 2.515150 4.908429 5.018007 5.680265 1.790065 0.000000 8.891994 3.049326 4.588962 6.271772 3.342508 3.095039 5.147342 2.829447 2.211488 2.658088 4.278657 1.105310 3.519744 3.419301 4.512624 5.320685 6.576672 6.368406 7.025232 5.312535 2.514362 4.478678 4.853378 4.934624 1.793440 1.780751 0.000000 9.180081 5.148752 3.465262 4.160106 2.746897 4.745004 6.229570 2.796961 2.192320 4.261413 3.327429 2.877955 1.105193 3.981516 4.952495 4.943092 6.287843 7.292267 7.346019 3.948426 3.096689 3.901073 2.850230 4.213725 2.710012 3.241644 3.889704 0.000000 10.665008 5.282667 4.832849 5.903970 4.059765 5.550311 7.450429 3.536302 2.184740 4.747638 4.093235 2.709408 1.105405 5.155008 6.288256 6.464565 7.827455 8.602150 8.799466 5.573864 2.575358 4.215933 3.812082 5.157217 3.047133 2.475779 3.737162 1.792592 0.000000 10.530750 4.864179 5.181431 5.591134 3.603348 5.230479 7.226450 2.904527 2.215235 4.312565 2.781063 3.516807 1.103918 4.838001 6.070145 6.317929 7.699440 8.412161 8.645709 5.487252 2.490962 2.885785 2.266933 3.834102 3.871814 3.745797 4.384641 1.788349 1.781235 0.000000 6.639729 2.788573 5.226907 5.989977 3.254083 1.021577 2.459619 3.351048 4.418079 2.184471 4.309649 4.308123 5.728434 2.147670 2.729270 4.142892 5.043592 3.731198 4.871537 5.056416 4.780627 4.815717 5.175414 4.065771 4.314014 5.339383 3.680908 5.739558 6.504681 6.239273 0.000000 3.050792 8.207825 3.592622 3.003612 5.114732 5.913483 3.918142 6.606828 7.387917 7.004724 7.326226 7.136256 7.548327 4.709246 3.431422 2.178167 1.093544 3.441567 2.184168 2.696944 8.421265 8.399706 7.249061 7.122287 6.181824 7.967876 7.353195 6.643486 8.235973 8.144173 6.102164 0.000000 3.046456 6.856393 6.006167 6.213114 5.721541 4.671111 2.096185 6.686445 7.792516 6.070024 7.505405 7.435737 8.724344 4.495688 3.330620 3.887965 3.443314 1.094011 2.192628 5.391839 8.477017 8.325346 8.033637 7.003888 6.887589 8.428999 7.009137 8.272714 9.510842 9.316738 4.080962 4.361264 0.000000 7.047758 6.753407 0.995789 2.422042 3.422570 5.265953 5.321753 4.547192 4.454933 5.597274 5.454029 4.174067 4.056334 4.025175 4.032194 3.259950 4.226444 5.919152 5.490118 1.963727 5.554828 6.347242 5.105994 5.920881 3.186152 4.640340 4.928448 3.059624 4.410719 4.835544 6.004313 4.258094 6.979934 0.000000 0.5864386 0.1235004 0.1098386 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10878 NPrTT= 55393 LenC2= 9896 LenP2D= 32181. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 1.01D-03 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -905.512363859185 -904.837037653798 0.675326205387 -905.580987242131 -0.743949588333 -905.814880204481 -0.233892962350 -905.904220896925 -0.089340692444 -905.944378854103 -0.040157957179 -905.951243903193 -0.006865049089 -905.952548289886 -0.001304386693 -905.952622693801 -0.000074403914 -905.952637767123 -0.000015073323 -905.952640771437 -0.000003004313 -905.952640942697 -0.000000171261 -905.952640976884 -0.000000034187 -905.952640980510 -0.000000003626 -905.952640981283 -0.000000000772 -905.952640981372 -0.000000000089 -905.952640981399 -0.000000000028 -905.952640981 17 8.944615219764e+02 -5.245435294413e+03 1.877115953925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041354. IVT= 178689 IEndB= 178689 NGot= 939524096 MDV= 592566128 LenX= 592566128 LenY= 592513246 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.81455739e-01 -6.36664152e-01 -6.20335569e-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 8 8 8 7 7 7 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 1 1 0.022824443 0.001357540 -0.001995316 -0.036191838 0.042979089 -0.001233838 0.006624917 0.001027338 -0.029141776 0.002944955 -0.011687220 0.024425372 -0.002719602 -0.022457334 0.003727014 0.004719952 0.039110493 -0.003231478 0.005065321 0.002215127 -0.000031860 0.003444964 -0.012039058 0.008597941 -0.003485521 -0.010264942 -0.013602505 -0.008909220 -0.018410833 0.003274780 -0.002332065 0.002592872 0.014729026 -0.002136705 -0.000919595 -0.010590550 -0.005687646 -0.006335665 -0.002498205 0.021580590 -0.015801943 0.000057134 -0.006496807 0.007451846 0.000056253 0.012373747 0.003818710 -0.005021618 0.009746737 -0.016952133 0.001181308 -0.004049840 0.030968318 -0.002505873 -0.006068538 -0.005637825 0.001832675 -0.017317753 -0.011953419 0.007814811 -0.004090193 0.006293547 0.004483690 -0.005327435 0.002164241 -0.002136206 0.001300343 -0.004453310 -0.002662576 0.002918385 0.002860964 0.004080167 0.005613470 -0.003021879 0.001988073 -0.003834658 -0.001597498 -0.004618494 0.001462854 0.007547137 -0.000765399 0.006172311 -0.000798205 0.001896438 -0.003167534 -0.001551936 -0.005922598 -0.002818584 -0.001851453 0.005529930 0.006801942 0.003212865 -0.000655798 0.002229586 -0.003996919 -0.000089566 0.005787266 0.004583573 -0.001064830 -0.006977844 -0.008452492 0.004093874 0.042979089 0.011068539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -905.975125329680 -905.975194933332 -0.000069603652 -905.975192512174 0.000002421158 -905.975195548733 -0.000003036559 -905.975195594105 -0.000000045372 -905.975195632463 -0.000000038357 -905.975195635158 -0.000000002695 -905.975195635350 -0.000000000192 -905.975195635420 -0.000000000070 -905.975195635466 -0.000000000047 -905.975195635 10 8.929540588286e+02 -5.172350797497e+03 1.841471875994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=353041354. IVT= 178689 IEndB= 178689 NGot= 939524096 MDV= 592566128 LenX= 592566128 LenY= 592513246 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= 26335 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 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 -18.826332 -18.786339 -18.756970 -14.052859 -14.048464 -14.010552 -10.063478 -10.015130 -10.001976 -10.001115 -9.996123 -9.983382 -9.975901 -9.969782 -9.956216 -9.916628 -9.897182 -9.885653 -9.883089 -1.034600 -0.974337 -0.955908 -0.931412 -0.911170 -0.819741 -0.808300 -0.778943 -0.748644 -0.726195 -0.682422 -0.657536 -0.635315 -0.617651 -0.600507 -0.580095 -0.560012 -0.557627 -0.519700 -0.507926 -0.489390 -0.477010 -0.459768 -0.439149 -0.434364 -0.427363 -0.409441 -0.405113 -0.403654 -0.399652 -0.392402 -0.380934 -0.372957 -0.367575 -0.353871 -0.346954 -0.344243 -0.340606 -0.334606 -0.330740 -0.310693 -0.300157 -0.299396 -0.294769 -0.293666 -0.289108 -0.285726 -0.264989 -0.259076 -0.255441 -0.244845 -0.227018 -0.209691 -0.119719 -0.106836 -0.078760 -0.059410 -0.050318 -0.009687 0.020756 0.030955 0.037868 0.044868 0.063574 0.068171 0.086064 0.093500 0.095340 0.100491 0.113087 0.120659 0.125017 0.130535 0.136286 0.138000 0.146352 0.148263 0.150316 0.156686 0.159098 0.167927 0.178590 0.181902 0.191891 0.197419 0.205861 0.214723 0.220795 0.227236 0.234680 0.239622 0.240214 0.244326 0.258914 0.261770 0.266552 0.270288 0.285659 0.288843 0.294288 0.300033 0.309271 0.317675 0.329196 0.335277 0.339469 0.341700 0.349804 0.356173 0.360166 0.369490 0.376349 0.391529 0.393809 0.404445 0.407741 0.409473 0.420535 0.423333 0.431596 0.435114 0.445848 0.448111 0.448877 0.469258 0.471698 0.485116 0.490468 0.494859 0.509641 0.537831 0.540887 0.548969 0.556953 0.565302 0.574826 0.586367 0.604453 0.615983 0.628406 0.654161 0.660568 0.669562 0.689221 0.702780 0.710014 0.728725 0.742329 0.782508 0.785186 0.806117 0.821533 0.828390 0.840451 0.865697 0.876429 0.883492 0.897936 0.909249 0.926422 0.934809 0.948175 0.966920 0.972218 1.011434 1.031650 1.052415 1.066439 1.072109 1.092459 1.100751 1.110797 1.118343 1.135958 1.160910 1.172045 1.187458 1.216563 1.238310 1.251867 1.270706 1.303813 1.321482 1.382191 1.426567 1.488708 1.574431 1.637572 1.704328 1.740895 7.598684 22.264707 22.428640 22.446907 22.505358 22.538246 22.560228 22.601144 22.615631 22.643497 22.653113 22.665319 22.669175 22.720795 31.484741 31.499057 31.598011 41.447518 41.514846 41.560338 29.115892 29.116885 29.117022 22.043023 22.045479 22.045468 15.956230 15.955638 15.956293 15.952795 15.952829 15.954519 15.952545 15.953718 15.957556 15.959329 15.955781 15.956581 15.956358 2.513997 2.283738 2.853656 2.088108 1.911568 2.000958 1.214373 1.598968 1.411582 1.438032 1.506963 1.664754 1.548726 1.422645 1.640219 1.729697 1.632111 1.546028 1.512905 1.437524 1.573709 1.641600 1.428769 1.163488 1.695341 1.911251 1.262969 1.349097 1.418638 1.212086 1.260530 1.642674 2.209018 1.127148 2.123832 1.230872 1.330323 1.158841 1.239175 1.190362 1.429314 1.330010 1.329855 1.640927 1.360635 1.937889 0.844501 1.793835 1.897105 1.503284 2.203445 1.890364 2.285648 1.741633 1.704401 1.689960 2.113123 2.055742 1.924413 1.430407 0.444954 0.473005 0.389822 1.704923 1.610433 1.377360 1.668779 1.563404 1.160172 1.115131 1.469895 1.550857 1.625743 1.070565 1.203140 1.499419 1.924044 1.116516 1.290238 1.204417 1.251105 1.156103 1.211212 1.495715 1.757244 1.807632 1.816364 1.505282 1.479133 1.611361 1.166424 1.473870 1.929113 1.421338 1.469297 1.553137 1.456240 1.673564 1.736556 1.904945 1.687992 1.416843 1.850209 1.787447 1.469613 2.040971 2.153954 2.090948 2.212414 1.461344 1.996838 2.387480 1.674995 2.022546 1.922920 1.999865 2.243923 1.972955 1.735269 1.699199 1.877763 1.934902 2.039985 2.129189 2.329635 2.400082 2.366557 2.357766 2.932950 1.961046 2.987148 2.346345 2.603665 2.191148 2.591766 2.236376 2.570609 2.242873 2.291297 2.196148 1.934015 2.197591 2.261165 2.211365 2.226775 2.500379 2.518487 2.067072 2.371032 2.624129 2.650910 2.575446 2.602485 2.496245 2.892387 2.803225 2.761077 2.609995 2.802998 2.988160 2.866826 2.917865 2.971421 2.884595 2.945502 2.964583 2.797119 2.788622 2.893436 2.703617 2.638092 2.697565 2.672360 2.670084 2.945386 2.673136 2.781570 2.858182 3.002288 2.765734 2.835482 2.840948 2.918945 3.030340 3.940182 3.857192 4.474824 4.849339 5.102448 5.169794 3.400212 57.408969 57.407347 57.407960 57.397327 57.402481 57.407880 57.398689 57.402597 57.397510 57.394380 57.393604 57.378105 57.387411 80.073452 80.069263 80.069132 105.853816 105.841634 105.841617 8.929540588286D+02 PT4871.200S 2017-08-30T23:32:40.000+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 27 28 29 30 31 32 33 34 Br O O O N N N 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 H H 0.070908 -0.181587 -0.388244 -0.201810 -0.085814 -0.368028 -0.037651 0.127578 -0.083498 0.045191 -0.770209 -0.761352 -0.754078 0.158974 -0.094166 0.380946 -0.231461 -0.368996 -0.133172 0.040480 0.241975 0.235402 0.254462 0.229225 0.242464 0.223440 0.235437 0.234000 0.215902 0.233102 0.352124 0.275748 0.271975 0.390734 0.00000 -14.01055 -10.06348 -10.01513 -10.00198 -10.00112 -9.99612 -9.98338 -9.97590 -9.96978 -9.95622 -9.91663 -9.89718 -9.88565 -9.88309 -1.03460 -0.97434 -0.95591 -0.93141 -0.91117 -0.81974 -0.80830 -0.77894 -0.74864 -0.72620 -0.68242 -0.65754 -0.63532 -0.61765 -0.60051 -0.58009 -0.56001 -0.55763 -0.51970 -0.50793 -0.48939 -0.47701 -0.45977 -0.43915 -0.43436 -0.42736 -0.40944 -0.40511 -0.40365 -0.39965 -0.39240 -0.38093 -0.37296 -0.36757 -0.35387 -0.34695 -0.34424 -0.34061 -0.33461 -0.33074 -0.31069 -0.30016 -0.29940 -0.29477 -0.29367 -0.28911 -0.28573 -0.26499 -0.25908 -0.25544 -0.24485 -0.22702 -0.20969 -0.11972 -0.10684 -0.07876 -0.05941 -0.05032 -0.00969 0.02076 0.03095 0.03787 0.04487 0.06357 0.06817 0.08606 0.09350 0.09534 0.10049 0.11309 0.12066 0.12502 0.13054 0.13629 0.13800 0.14635 0.14826 0.15032 0.15669 0.15910 0.16793 0.17859 0.18190 0.19189 0.19742 0.20586 0.21472 0.22079 0.22724 0.23468 0.23962 0.24021 0.24433 0.25891 0.26177 0.26655 0.27029 0.28566 0.28884 0.29429 0.30003 0.30927 0.31767 0.32920 0.33528 0.33947 0.34170 0.34980 0.35617 0.36017 0.36949 0.37635 0.39153 0.39381 0.40444 0.40774 0.40947 0.42054 0.42333 0.43160 0.43511 0.44585 0.44811 0.44888 0.46926 0.47170 0.48512 0.49047 0.49486 0.50964 0.53783 0.54089 0.54897 0.55695 0.56530 0.57483 0.58637 0.60445 0.61598 0.62841 0.65416 0.66057 0.66956 0.68922 0.70278 0.71001 0.72872 0.74233 0.78251 0.78519 0.80612 0.82153 0.82839 0.84045 0.86570 0.87643 0.88349 0.89794 0.90925 0.92642 0.93481 0.94818 0.96692 0.97222 1.01143 1.03165 1.05242 1.06644 1.07211 1.09246 1.10075 1.11080 1.11834 1.13596 1.16091 1.17205 1.18746 1.21656 1.23831 1.25187 1.27071 1.30381 1.32148 1.38219 1.42657 1.48871 1.57443 1.63757 1.70433 1.74090 7.59868 22.26471 22.42864 22.44691 22.50536 22.53825 22.56023 22.60114 22.61563 22.64350 22.65311 22.66532 22.66918 22.72080 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0.00812 0.00091 0.01484 -0.00742 0.04147 -0.00084 0.00685 -0.01063 0.00287 -0.00831 -0.00200 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 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 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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 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 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.21616 0.79365 0.91611 1.38203 1.35714 0.16152 0.52888 0.54150 0.00752 0.02255 0.01635 1.13253 0.85914 0.97732 0.84956 1.17674 1.17035 1.02789 0.32458 0.31560 0.36756 1.13238 0.85935 0.95600 0.88938 1.18445 1.13634 1.12147 0.40997 0.35710 0.35227 1.13256 0.85911 0.98014 0.86220 1.09010 1.14519 1.13103 0.38932 0.30437 0.31383 1.15987 0.83010 0.88282 0.85554 0.90649 1.09433 0.87902 -0.03231 0.25766 0.26018 1.15916 0.83101 0.83084 0.72738 0.98499 0.99578 1.13983 0.10763 0.17669 0.46147 1.15975 0.83029 0.88677 0.76099 0.99544 1.09260 0.83644 0.00520 0.19259 0.29243 1.17442 0.81381 0.73189 0.57916 0.81462 0.84021 0.89427 -0.03589 0.03184 0.06622 1.17437 0.81411 0.72662 0.56905 0.88358 0.87285 0.84184 0.11156 0.03767 0.02378 1.17458 0.81389 0.78853 0.26571 0.82954 0.91508 0.72405 0.09645 0.13025 0.17235 1.17423 0.81425 0.72578 0.71901 0.91827 0.94192 0.85183 0.21218 0.23608 0.14036 1.17423 0.81428 0.72228 0.71566 0.91874 0.92487 0.86777 0.20904 0.23631 0.15213 1.17424 0.81429 0.72300 0.70704 0.92411 0.86262 0.92161 0.23710 0.14518 0.22603 1.17440 0.81383 0.78017 0.30420 0.92178 0.83479 0.80522 -0.07791 0.10432 0.17972 1.17435 0.81375 0.76261 0.45040 0.91214 0.88193 0.79146 -0.00391 0.04177 0.21641 1.17432 0.81386 0.76131 0.39928 0.91978 0.90441 0.78809 -0.13717 -0.13922 0.20215 1.17440 0.81397 0.75916 0.54456 0.92119 0.94694 0.74302 -0.00228 0.12143 0.19988 1.17442 0.81407 0.77058 0.49994 0.86759 0.96260 0.75690 0.13599 0.16615 0.19070 1.17452 0.81398 0.74962 0.65432 0.77906 0.94763 0.80765 -0.05438 -0.01784 0.27126 1.17461 0.81377 0.80465 0.28613 0.76034 0.88756 0.79094 0.18784 0.15147 0.07278 0.51315 0.26074 0.50724 0.25942 0.50954 0.24533 0.51014 0.26139 0.50855 0.25618 0.51095 0.27247 0.51231 0.25327 0.50910 0.26449 0.51046 0.27592 0.51311 0.26003 0.47661 0.17512 0.50796 0.20781 0.51209 0.21673 0.47104 0.14041 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 Br O O O N N N 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 H H 0.056593 -0.201264 -0.398714 -0.207848 -0.093690 -0.414775 -0.052508 0.089441 -0.055441 0.089557 -0.733922 -0.735317 -0.735238 0.159500 -0.040896 0.313184 -0.222269 -0.338952 -0.125810 0.069912 0.226112 0.233342 0.245128 0.228473 0.235267 0.216589 0.234420 0.226411 0.213621 0.226860 0.348265 0.284227 0.271187 0.388554 0.00000 7.67107928e-01 -4.78044841e-01 -5.06632063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9498 -1.2151 -1.2877 2.6337 -123.8705 -129.9283 -128.1929 14.4592 -1.4545 6.9420 3.4601 -2.5977 -0.8623 14.4592 -1.4545 6.9420 -88.4273 -19.6431 11.1476 -9.7926 -44.5811 5.2503 -63.1041 3.2581 -25.6341 1.1230 -7253.8953 -1761.7140 -654.7130 16.9512 -133.0688 3.7225 33.4684 -135.0030 -48.7514 -1616.2497 -1354.7996 -405.6454 -7.6711 -58.9635 -38.6733 0 -905.9751956 6.302E-9 2.431E-5 2.5724738,-1.9313468,-0.6411271,10.7500879,-1.0813833,5.1612359 C01 [X(C13H14Br1N3O3)] 0.7671079 -0.4780448 -0.5066321 @ 0.000000399 0.000013327 -0.000000032 0.000044653 -0.000056028 0.000009160 0.000009338 -0.000012779 -0.000011358 0.000004912 0.000025760 -0.000023585 -0.000072156 0.000047079 0.000027054 0.000019203 -0.000015586 0.000012382 0.000002908 0.000002791 0.000002431 0.000121899 0.000009590 -0.000033806 -0.000048955 -0.000032955 -0.000003469 -0.000073820 0.000017431 -0.000008254 -0.000040707 -0.000006391 0.000023304 0.000021222 0.000016706 0.000019386 0.000006719 0.000042268 -0.000014282 -0.000010777 0.000017262 -0.000020670 0.000011680 -0.000009021 -0.000004179 -0.000036664 0.000009752 -0.000031548 0.000026026 0.000016311 0.000029074 0.000012315 -0.000001722 0.000001103 -0.000025916 -0.000014385 -0.000009169 0.000009609 -0.000001192 0.000050968 0.000001639 -0.000012650 -0.000008765 0.000008916 -0.000006964 -0.000006426 -0.000001556 -0.000001384 0.000005010 0.000003338 -0.000005333 -0.000003760 0.000004543 -0.000021068 -0.000022853 0.000017033 -0.000015719 -0.000007049 -0.000023517 -0.000017348 0.000003784 -0.000012449 0.000005768 0.000005727 -0.000005470 -0.000000064 0.000004107 0.000017705 -0.000009899 0.000003796 0.000006104 -0.000012771 -0.000004407 -0.000001397 0.000010837 0.000004652 -0.000001850 0.000000399 0.000008152 0.000005076 0.000017977 0.000003524 326.0613999999998 AuxInfo=1/0/N:12,13,11,17,18,9,19,16,15,14,20,10,8,1,7,6,5,3,4,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.2,19.1,20.1/rA:34BrO1OO1N2NN2CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s2s6s8;s8;s9;s9;s5s6;s7s14;s15;s16;s7;s1s17s18;s3s4s16;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000157758 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H14BrN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.0613999999998 0 1 AuxInfo=1/0/N:12,13,11,17,18,9,19,16,15,14,20,10,8,1,7,6,5,3,4,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.2,19.1,20.1/rA:34BrO1OO1N2NN2CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s2s6s8;s8;s9;s9;s5s6;s7s14;s15;s16;s7;s1s17s18;s3s4s16;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2127.inp" -scrdir="/scratch/" chk=000157758-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 000157758 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 79 16 16 16 14 14 14 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 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 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 0 0 0 2 2 2 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 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 (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| 0.000248 0.000062 0.050659 0.012927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.267915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1531.9497406919 229 531 229 72 72 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 34 34 34 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 0 326.0613999999998 AuxInfo=1/0/N:12,13,11,17,18,9,19,16,15,14,20,10,8,1,7,6,5,3,4,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.2,19.1,20.1/rA:34BrO1OO1N2NN2CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s2s6s8;s8;s9;s9;s5s6;s7s14;s15;s16;s7;s1s17s18;s3s4s16;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.280065 0.000000 6.206986 6.308140 0.000000 5.894757 7.134487 2.329673 0.000000 7.073836 3.661302 3.021079 3.494001 0.000000 6.917116 2.381604 4.583998 5.334140 2.302005 0.000000 4.201911 5.088822 4.381209 4.766652 3.641165 2.752550 0.000000 8.400282 2.542343 4.292397 4.889915 1.505541 2.346542 4.611230 0.000000 9.393295 3.165976 4.424404 5.489036 2.532001 3.474963 5.718340 1.570160 0.000000 8.265806 1.253703 5.122016 5.889836 2.434324 1.407122 4.141381 1.562050 2.567455 0.000000 9.143097 3.150874 5.327327 5.320511 2.489179 3.394424 5.507737 1.548871 2.597519 2.527422 0.000000 9.020815 3.615656 4.025566 5.679708 3.003463 3.535738 5.472317 2.577646 1.548074 3.025590 3.964882 0.000000 9.924661 4.614527 4.365256 5.177353 3.107662 4.733364 6.639800 2.581360 1.545540 3.951021 3.052615 2.546034 0.000000 6.179415 3.510910 3.327048 3.930345 1.318337 1.409305 2.400232 2.263792 3.392709 2.295498 3.322766 3.472474 4.283546 0.000000 4.713092 4.830922 3.140627 3.548047 2.483880 2.490342 1.371336 3.708219 4.741277 3.683590 4.647683 4.585944 5.467817 1.474673 0.000000 4.240720 6.049124 2.392214 2.444562 3.017327 3.804737 2.446747 4.478140 5.329129 4.835937 5.322650 5.152281 5.700160 2.543241 1.422542 0.000000 2.925560 7.258979 3.398877 3.122888 4.411489 4.922161 2.824608 5.856741 6.735079 6.087632 6.638383 6.476816 7.089804 3.807813 2.433214 1.413459 0.000000 2.920371 6.427083 4.956512 5.129248 4.811413 4.107757 1.357148 5.907892 6.988526 5.497961 6.747989 6.667933 7.811406 3.661359 2.354317 2.794691 2.442907 0.000000 1.947935 7.414201 4.585334 4.469539 5.145810 5.036271 2.417586 6.458125 7.455557 6.357846 7.256050 7.135247 8.035596 4.235271 2.766039 2.430215 1.409165 1.414069 0.000000 5.420577 6.393302 1.394224 1.248382 2.865432 4.456827 3.840892 4.338038 4.906565 5.144273 5.098624 4.838599 4.880253 3.059460 2.582295 1.504897 2.502563 4.298864 3.795995 0.000000 10.292109 2.858304 5.525866 6.547273 3.442833 3.922479 6.436203 2.144078 1.109610 2.721071 2.796307 2.169397 2.178419 4.172487 5.594712 6.319917 7.718304 7.754980 8.346341 5.984587 0.000000 10.139359 2.990446 6.261200 6.392264 3.447810 3.973030 6.352018 2.183257 2.803564 2.813812 1.104002 4.243968 3.327577 4.195275 5.590500 6.357759 7.683150 7.636456 8.243044 6.146746 2.551515 0.000000 9.345138 4.202852 5.155390 4.891166 2.723817 4.216919 6.029364 2.189451 2.891535 3.491920 1.101266 4.307616 2.753761 3.816706 5.002513 5.398104 6.703511 7.185148 7.495796 4.895163 3.251369 1.803405 0.000000 8.696091 3.335299 5.671944 5.369743 2.758237 3.290174 5.134813 2.198529 3.554703 2.713901 1.104090 4.769946 4.091675 3.274819 4.439822 5.191515 6.390976 6.314027 6.874865 5.194492 3.769183 1.790867 1.783750 0.000000 8.190141 4.291486 2.983669 4.835249 2.695934 3.559525 4.963534 2.863438 2.200007 3.447201 4.298439 1.105387 2.818744 3.119056 3.967139 4.313676 5.595067 6.044671 6.347288 3.923394 3.098331 4.815539 4.503151 5.000965 0.000000 9.933426 4.409222 4.656253 6.430290 4.029273 4.610935 6.511162 3.535323 2.187941 4.011591 4.776495 1.104864 2.773410 4.565923 5.622775 6.085286 7.380402 7.667683 8.085267 5.636846 2.515149 4.908429 5.018007 5.680265 1.790065 0.000000 8.891995 3.049326 4.588962 6.271772 3.342509 3.095039 5.147342 2.829447 2.211487 2.658088 4.278657 1.105310 3.519744 3.419301 4.512624 5.320685 6.576671 6.368407 7.025232 5.312535 2.514362 4.478677 4.853378 4.934623 1.793440 1.780751 0.000000 9.180082 5.148752 3.465262 4.160106 2.746898 4.745005 6.229570 2.796962 2.192320 4.261412 3.327429 2.877955 1.105193 3.981516 4.952496 4.943092 6.287843 7.292268 7.346020 3.948426 3.096689 3.901073 2.850230 4.213725 2.710013 3.241645 3.889704 0.000000 10.665009 5.282667 4.832848 5.903970 4.059766 5.550311 7.450429 3.536303 2.184741 4.747638 4.093235 2.709408 1.105405 5.155008 6.288256 6.464565 7.827455 8.602150 8.799466 5.573864 2.575358 4.215932 3.812082 5.157217 3.047132 2.475780 3.737162 1.792591 0.000000 10.530750 4.864178 5.181430 5.591134 3.603348 5.230479 7.226449 2.904527 2.215235 4.312565 2.781063 3.516807 1.103918 4.838000 6.070145 6.317929 7.699440 8.412161 8.645708 5.487252 2.490962 2.885785 2.266932 3.834102 3.871814 3.745797 4.384640 1.788349 1.781234 0.000000 6.639729 2.788572 5.226906 5.989977 3.254082 1.021576 2.459620 3.351047 4.418079 2.184471 4.309649 4.308123 5.728434 2.147670 2.729270 4.142892 5.043592 3.731199 4.871537 5.056416 4.780627 4.815716 5.175414 4.065771 4.314014 5.339383 3.680908 5.739558 6.504681 6.239273 0.000000 3.050792 8.207824 3.592622 3.003612 5.114731 5.913483 3.918141 6.606828 7.387917 7.004724 7.326225 7.136255 7.548327 4.709245 3.431422 2.178167 1.093544 3.441566 2.184168 2.696944 8.421265 8.399705 7.249061 7.122287 6.181824 7.967876 7.353195 6.643487 8.235973 8.144174 6.102164 0.000000 3.046456 6.856392 6.006167 6.213114 5.721540 4.671111 2.096185 6.686445 7.792516 6.070025 7.505405 7.435737 8.724344 4.495688 3.330620 3.887965 3.443314 1.094012 2.192627 5.391839 8.477018 8.325346 8.033637 7.003888 6.887589 8.428999 7.009137 8.272715 9.510843 9.316738 4.080963 4.361264 0.000000 7.047758 6.753406 0.995789 2.422043 3.422570 5.265953 5.321752 4.547192 4.454932 5.597273 5.454029 4.174066 4.056333 4.025175 4.032194 3.259949 4.226443 5.919151 5.490118 1.963727 5.554828 6.347241 5.105994 5.920881 3.186151 4.640340 4.928448 3.059624 4.410718 4.835544 6.004313 4.258094 6.979934 0.000000 C13H14BrN3O3 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 0 326.0613999999998 AuxInfo=1/0/N:12,13,11,17,18,9,19,16,15,14,20,10,8,1,7,6,5,3,4,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.2,19.1,20.1/rA:34BrO1OO1N2NN2CCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s2s6s8;s8;s9;s9;s5s6;s7s14;s15;s16;s7;s1s17s18;s3s4s16;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s6;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5864387 0.1235004 0.1098386 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= 10878 NPrTT= 55393 LenC2= 9896 LenP2D= 32181. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 229 RedAO= T EigKep= 1.01D-03 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -905.546592614693 -904.727258845793 0.819333768900 -905.391381075661 -0.664122229868 -905.847771692339 -0.456390616678 -905.935871910006 -0.088100217667 -905.964981160190 -0.029109250184 -905.973035795794 -0.008054635604 -905.974929093473 -0.001893297679 -905.975135413316 -0.000206319843 -905.975183378570 -0.000047965255 -905.975189178912 -0.000005800341 -905.975190331379 -0.000001152467 -905.975190571225 -0.000000239846 -905.975190609967 -0.000000038742 -905.975190614555 -0.000000004588 -905.975190614835 -0.000000000281 -905.975190614828 0.000000000007 -905.975190614820 0.000000000008 -905.975190615 18 8.929541992002e+02 -5.172351079438e+03 1.841471948931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=353041730. IVT= 179065 IEndB= 179065 NGot= 939524096 MDV= 592565752 LenX= 592565752 LenY= 592512870 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523523 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=352873007. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 5.96D+02 1.13D+01. AX will form 105 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.03D+02 2.36D+00. 102 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.91D-01 1.55D-01. 102 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 9.08D-04 3.53D-03. 80 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.39D-07 2.99D-05. 14 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.58D-11 5.38D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.81D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.325 6.362 176.126 3.384 8.326 115.071 504.364 9.020 367.383 8.272 42.930 203.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3127.300S 2017-08-30T23:46:01.000+02:00 -18.82633 -18.78634 -18.75697 -14.05285 -14.04846 -14.01055 -10.06348 -10.01513 -10.00197 -10.00112 -9.99612 -9.98338 -9.97589 -9.96978 -9.95622 -9.91664 -9.89717 -9.88566 -9.88309 -1.03460 -0.97434 -0.95591 -0.93141 -0.91117 -0.81974 -0.80830 -0.77894 -0.74864 -0.72620 -0.68242 -0.65754 -0.63531 -0.61765 -0.60051 -0.58010 -0.56001 -0.55763 -0.51970 -0.50793 -0.48939 -0.47701 -0.45977 -0.43915 -0.43436 -0.42736 -0.40944 -0.40511 -0.40365 -0.39966 -0.39240 -0.38093 -0.37296 -0.36758 -0.35387 -0.34696 -0.34424 -0.34061 -0.33461 -0.33074 -0.31069 -0.30016 -0.29939 -0.29477 -0.29367 -0.28911 -0.28572 -0.26499 -0.25907 -0.25544 -0.24485 -0.22702 -0.20969 -0.11972 -0.10683 -0.07876 -0.05941 -0.05032 -0.00969 0.02076 0.03094 0.03779 0.04481 0.06357 0.06817 0.08606 0.09350 0.09534 0.10049 0.11309 0.12066 0.12503 0.13054 0.13629 0.13800 0.14636 0.14826 0.15032 0.15668 0.15910 0.16793 0.17861 0.18191 0.19190 0.19743 0.20588 0.21474 0.22080 0.22724 0.23468 0.23964 0.24021 0.24431 0.25892 0.26177 0.26657 0.27029 0.28567 0.28885 0.29428 0.30003 0.30927 0.31767 0.32920 0.33528 0.33948 0.34170 0.34985 0.35617 0.36018 0.36952 0.37636 0.39154 0.39383 0.40447 0.40777 0.40947 0.42054 0.42334 0.43157 0.43510 0.44585 0.44813 0.44890 0.46927 0.47168 0.48509 0.49046 0.49485 0.50966 0.53784 0.54091 0.54899 0.55695 0.56529 0.57481 0.58637 0.60446 0.61598 0.62841 0.65418 0.66055 0.66959 0.68920 0.70276 0.71001 0.72872 0.74233 0.78249 0.78518 0.80613 0.82154 0.82838 0.84045 0.86571 0.87645 0.88350 0.89792 0.90924 0.92642 0.93482 0.94817 0.96693 0.97223 1.01144 1.03164 1.05241 1.06644 1.07212 1.09245 1.10075 1.11080 1.11834 1.13595 1.16089 1.17204 1.18745 1.21657 1.23829 1.25186 1.27069 1.30381 1.32149 1.38219 1.42659 1.48873 1.57444 1.63757 1.70433 1.74088 7.59868 22.26471 22.42864 22.44691 22.50536 22.53825 22.56022 22.60115 22.61564 22.64349 22.65311 22.66532 22.66916 22.72080 31.48474 31.49906 31.59801 41.44752 41.51484 41.56034 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 Br O O O N N N 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 H H 0.056562 -0.201189 -0.398720 -0.207885 -0.093713 -0.414684 -0.052504 0.089745 -0.055793 0.089319 -0.733823 -0.735192 -0.735187 0.159499 -0.040924 0.313200 -0.222247 -0.339024 -0.125794 0.069937 0.226178 0.233310 0.245103 0.228469 0.235259 0.216586 0.234398 0.226389 0.213624 0.226869 0.348261 0.284227 0.271222 0.388523 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 Br O O O N N N C C C C C C C C C C C C C 0.056562 -0.201189 -0.010197 -0.207885 -0.093713 -0.066422 -0.052504 0.089745 0.170385 0.089319 -0.026941 -0.048949 -0.068305 0.159499 -0.040924 0.313200 0.061980 -0.067802 -0.125794 0.069937 0.00000 -7.12153829e-01 5.70984470e-01 -4.90542887e-01 3.00325409e+02 6.36178103e+00 1.76125861e+02 3.38407685e+00 8.32576052e+00 1.15070686e+02 -5.6771 -2.9555 -0.0009 -0.0007 -0.0006 2.6578 16.9118 40.9786 53.0439 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 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 16.8879 40.9302 53.0311 62.8794 79.2824 102.6999 117.3766 126.2072 142.6967 161.1839 173.8266 197.6567 208.0475 217.0287 235.1655 259.2441 267.3885 276.1565 316.8250 318.6046 348.2931 360.3267 396.6293 413.4970 454.8954 464.8490 530.7617 550.8166 581.1182 589.6753 609.1673 618.7037 658.1296 671.9857 695.6178 702.2075 714.9865 741.4035 796.4393 805.3442 844.5339 876.6710 909.7614 911.9595 924.6659 930.6646 945.7321 957.7845 1010.7908 1042.6923 1058.2726 1081.5219 1098.6594 1101.7042 1129.3750 1150.0261 1171.7154 1191.2059 1209.0235 1232.1322 1258.0117 1304.0194 1308.9328 1313.5978 1317.7808 1371.6347 1377.1114 1383.1296 1388.2633 1397.4503 1445.8307 1459.2273 1468.4869 1474.7391 1480.1425 1488.2923 1496.9888 1530.2936 1558.7570 1575.3929 1648.7828 1675.7582 2979.6196 2984.2613 2987.2277 2997.8600 3073.5415 3076.9193 3080.7027 3086.2131 3093.1553 3117.4497 3160.5990 3171.3799 3514.5902 3566.5182 6.2269 6.1005 7.4280 4.8566 2.8860 8.2609 5.8662 5.8810 7.3013 4.5733 5.5684 1.0814 2.7039 2.1402 1.0778 6.4982 4.6485 2.5555 4.3795 2.8655 4.3479 2.9743 4.7129 3.0242 4.4021 5.4608 3.4875 1.6337 4.3536 3.4588 6.4129 4.0884 7.5090 5.5654 1.9176 5.5102 2.9933 3.0248 7.2457 7.8991 2.7462 2.7792 2.2453 2.3849 1.1830 1.3921 2.0700 1.3989 5.7392 1.5497 2.4859 2.7607 2.9135 2.7435 2.4312 3.0215 2.2079 2.6722 4.1366 1.8592 2.2702 1.8217 1.5205 1.4089 5.3096 3.8148 1.2202 1.1979 2.3046 1.2100 4.2812 1.0627 1.0514 1.0516 1.0431 1.0535 1.0512 8.9421 6.8643 9.5352 9.9140 10.7019 1.0354 1.0364 1.0829 1.0351 1.0997 1.0999 1.0994 1.0996 1.0999 1.1002 1.0935 1.0941 1.0640 1.0802 0.0010 0.0060 0.0123 0.0113 0.0107 0.0513 0.0476 0.0552 0.0876 0.0700 0.0991 0.0249 0.0690 0.0594 0.0351 0.2573 0.1958 0.1148 0.2590 0.1714 0.3108 0.2275 0.4368 0.3046 0.5367 0.6952 0.5788 0.2920 0.8662 0.7086 1.4021 0.9221 1.9163 1.4807 0.5467 1.6008 0.9016 0.9796 2.7079 3.0185 1.1540 1.2585 1.0949 1.1686 0.5960 0.7104 1.0908 0.7561 3.4548 0.9927 1.6403 1.9026 2.0720 1.9619 1.8270 2.3544 1.7860 2.2340 3.5625 1.6630 2.1169 1.8252 1.5349 1.4323 5.4325 4.2286 1.3634 1.3502 2.6169 1.3922 5.2730 1.3332 1.3358 1.3474 1.3464 1.3748 1.3879 12.3378 9.8267 13.9431 15.8790 17.7066 5.4160 5.4381 5.6937 5.4808 6.1208 6.1351 6.1478 6.1709 6.2001 6.2995 6.4360 6.4832 7.7439 8.0952 0.2589 0.1360 0.0694 0.7397 0.2562 1.6188 0.7834 2.3949 1.6890 1.1943 3.2289 0.5303 0.8801 0.6069 0.1710 4.0911 0.4569 5.4449 3.0866 0.5956 3.0766 0.7657 4.6345 2.4659 10.1874 5.6845 17.1669 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