Gaussian 09 GINC-KIMIK2070 CBGUSER 000186715 EM64L-G09RevD.01 13-Oct-2017 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 298.0512999999998 0 1 AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32390.inp" -scrdir="/scratch/" chk=000186715.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186715 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 79 16 16 14 14 14 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 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 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 2 2 2 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 (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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 18 16 11 12 5 7 11 8 12 11 12 13 9 19 20 10 21 22 10 23 24 25 26 14 15 16 27 17 28 18 18 29 30 1.9151 1.203 1.2037 1.4354 1.4949 1.4432 1.4949 1.4427 1.4514 1.4506 1.4397 1.5388 1.1122 1.1146 1.5388 1.1123 1.1145 1.5356 1.107 1.1094 1.1069 1.1094 1.4079 1.4076 1.3933 1.0975 1.3951 1.0953 1.3953 1.3993 1.0913 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 8 11 11 12 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 2 2 4 3 3 5 6 6 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 12 12 12 13 13 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 6 6 5 6 6 14 15 15 16 27 27 17 28 28 14 18 18 18 29 29 17 30 30 112.6725 107.5614 121.6591 112.6758 107.5624 121.7151 109.5881 125.2542 125.1577 107.6311 111.9848 106.9888 110.8855 111.4805 107.8377 107.6282 111.966 107.0092 110.8717 111.4834 107.8507 111.3562 109.3625 109.681 110.2777 109.8572 106.1705 111.3541 109.3623 109.6876 110.2728 109.8523 106.1765 126.2242 128.2259 105.1914 126.1676 128.2394 105.2321 119.6909 119.8608 120.4482 118.3428 121.1202 120.5365 119.4709 120.9762 119.5524 118.785 118.9272 122.2878 120.9653 119.4258 119.6089 118.4849 121.1622 120.3529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 5 5 5 11 11 11 5 5 7 7 4 4 4 12 12 12 4 4 8 8 12 12 13 13 11 11 13 13 11 11 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 1 1 14 14 15 15 29 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 12 8 12 9 19 20 9 19 20 2 6 2 6 10 21 22 10 21 22 3 6 3 6 2 4 2 4 3 5 3 5 14 15 14 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 16 27 17 28 17 28 1 18 1 18 18 29 18 29 17 30 17 30 16 30 16 30 -63.2118 159.9163 159.9995 23.1276 58.5091 -63.6123 178.4339 -171.5678 66.3108 -51.643 168.2286 -18.2055 36.1507 -150.2834 58.5136 -63.5769 178.4514 -171.4984 66.4112 -51.5605 168.2135 -18.2402 36.0742 -150.3794 -179.7464 6.8616 0.2439 -173.1481 -179.7236 6.9104 0.286 -173.0799 7.9893 -172.0339 -172.0218 7.955 -54.2003 -176.3304 67.6166 68.5996 -53.5305 -169.5835 -171.2353 66.6346 -49.4185 -54.2013 -176.3236 67.6126 68.5649 -53.5574 -169.6213 -171.261 66.6167 -49.4472 54.669 176.2633 -67.0493 176.2684 -62.1373 54.5502 -67.0457 54.5487 171.2361 179.9974 -0.2804 0.0207 179.743 -179.9063 -0.1781 0.0703 179.7985 179.9947 -0.0769 0.2707 -179.8008 -0.109 179.9264 -179.8412 0.1943 179.9682 -0.0276 0.0399 -179.9559 0.0549 -179.9492 -179.9806 0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8646 NPrTT= 44059 LenC2= 7827 LenP2D= 25867. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 6.53D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00518 0.00569 0.00975 0.01034 0.01059 0.01100 0.01127 0.01766 0.02006 0.02061 0.02086 0.02114 0.02120 0.02134 0.02145 0.02166 0.02364 0.02852 0.02980 0.04334 0.04423 0.04801 0.04910 0.05158 0.05764 0.05922 0.07105 0.07944 0.07960 0.08597 0.08872 0.08926 0.10658 0.12044 0.15832 0.15996 0.16000 0.16013 0.16877 0.17265 0.17827 0.21797 0.21966 0.23125 0.23186 0.23634 0.24162 0.24990 0.24998 0.25014 0.25662 0.26980 0.27744 0.27944 0.30205 0.32122 0.32137 0.32301 0.32361 0.32434 0.32650 0.32663 0.32898 0.32925 0.33362 0.33992 0.34287 0.34665 0.34895 0.35413 0.36798 0.38117 0.38554 0.40300 0.41642 0.42141 0.44765 0.45815 0.46364 0.50990 0.67832 0.75957 1.03182 RFO step: Lambda=-4.79640757D-07. 1 2 3 0.00163567 0.00000130 0.00000000 0.00000126 0.00000085 0.00000085 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 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 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 3.71801 2.37777 2.37796 2.69752 2.78389 2.63898 2.78473 2.64009 2.72170 2.72174 2.72001 2.91761 2.09814 2.08179 2.91821 2.09810 2.08183 2.92945 2.08713 2.09166 2.08718 2.09185 2.68731 2.68414 2.65598 2.06108 2.66362 2.06113 2.66135 2.67094 2.06936 2.06585 2.05597 1.90790 2.18737 2.05538 1.90778 2.18542 1.92353 2.18073 2.17893 1.90332 1.91681 1.86445 1.92522 1.96251 1.89039 1.90471 1.91682 1.86453 1.92498 1.96193 1.88974 1.93218 1.90029 1.90917 1.92722 1.91597 1.87809 1.93321 1.89944 1.90962 1.92745 1.91562 1.87753 2.19178 2.25603 1.83528 2.19092 2.25727 1.83490 2.08825 2.09977 2.09516 2.06903 2.10065 2.11329 2.08495 2.09508 2.10296 2.06421 2.07656 2.14241 2.12134 2.07987 2.08197 2.05347 2.11389 2.11582 -0.83016 2.81689 2.81174 0.17560 0.83697 -1.27461 2.96212 -2.89282 1.27879 -0.76767 2.99259 -0.13536 0.39797 -2.72998 0.83161 -1.28055 2.95690 -2.90356 1.26747 -0.77827 2.99240 -0.13504 0.40286 -2.72458 -3.07521 0.05206 0.06837 -3.08755 -3.07512 0.05158 0.06449 -3.09200 0.19968 -2.94412 -2.93965 0.19974 -0.92634 -3.04806 1.18720 1.18009 -0.94164 -2.98956 -2.99093 1.17053 -0.87739 -0.92201 -3.04412 1.19205 1.18516 -0.93694 -2.98396 -2.98726 1.17382 -0.87320 1.01276 3.11831 -1.09775 3.11855 -1.05909 1.00803 -1.09675 1.00880 3.07592 3.13932 -0.02448 -0.00008 3.11931 -3.13731 -0.01687 0.00207 3.12251 3.14094 -0.00151 0.02172 -3.12073 -0.00259 3.13896 -3.12293 0.01862 -3.14142 -0.00031 0.00104 -3.14103 0.00105 -3.14006 -3.14050 0.00157 -0.00008 -0.00008 -0.00008 -0.00003 0.00004 0.00014 0.00005 0.00015 0.00003 0.00002 -0.00008 0.00000 0.00001 0.00005 -0.00001 0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00009 -0.00009 0.00004 -0.00009 0.00003 -0.00007 -0.00006 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00008 0.00003 0.00004 -0.00006 0.00003 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00005 0.00003 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00005 0.00002 -0.00006 0.00001 0.00006 -0.00002 0.00006 -0.00001 0.00007 -0.00001 0.00006 -0.00001 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00029 -0.00013 -0.00013 -0.00003 0.00009 0.00020 0.00007 0.00017 0.00010 0.00016 0.00014 -0.00004 0.00000 0.00010 -0.00005 0.00000 0.00010 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00004 -0.00008 0.00004 -0.00007 0.00001 -0.00010 -0.00009 -0.00002 -0.00002 0.00033 0.00005 0.00023 0.00033 0.00008 0.00027 -0.00004 -0.00010 0.00014 0.00003 0.00011 -0.00006 -0.00004 0.00007 -0.00011 0.00002 0.00011 -0.00004 -0.00005 0.00006 -0.00010 0.00001 -0.00005 0.00014 0.00009 -0.00006 -0.00013 0.00000 -0.00005 0.00015 0.00009 -0.00005 -0.00014 -0.00006 -0.00002 0.00006 -0.00010 0.00004 0.00004 -0.00008 0.00007 0.00001 -0.00005 -0.00004 0.00009 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00003 -0.00004 0.00003 0.00002 0.00003 0.00001 -0.00004 0.00131 0.00009 0.00022 -0.00100 -0.00091 -0.00095 -0.00084 0.00033 0.00029 0.00039 -0.00127 0.00083 -0.00249 -0.00039 -0.00086 -0.00088 -0.00079 0.00052 0.00050 0.00059 -0.00136 0.00070 -0.00272 -0.00065 0.00180 -0.00041 0.00191 -0.00029 0.00198 -0.00019 0.00187 -0.00030 -0.00100 -0.00077 -0.00087 -0.00064 0.00009 0.00001 0.00012 0.00022 0.00014 0.00024 0.00010 0.00002 0.00013 0.00005 -0.00002 0.00009 0.00017 0.00009 0.00020 0.00005 -0.00003 0.00008 0.00041 0.00040 0.00025 0.00041 0.00040 0.00025 0.00026 0.00025 0.00011 0.00013 0.00024 -0.00010 0.00001 -0.00016 -0.00001 0.00007 0.00022 0.00001 0.00006 -0.00009 -0.00005 0.00001 0.00005 -0.00015 -0.00010 0.00006 -0.00001 0.00001 -0.00005 -0.00005 0.00002 -0.00009 -0.00003 -0.00011 -0.00009 -0.00009 -0.00031 -0.00017 -0.00002 -0.00009 0.00007 -0.00002 -0.00012 -0.00041 0.00007 0.00004 0.00002 0.00006 0.00005 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00013 -0.00013 -0.00007 0.00005 -0.00008 0.00007 0.00000 -0.00001 -0.00001 -0.00003 -0.00016 0.00014 0.00004 -0.00021 0.00001 -0.00011 0.00009 0.00002 -0.00011 0.00005 0.00010 0.00005 -0.00012 -0.00008 0.00000 0.00008 0.00008 0.00004 -0.00012 -0.00009 0.00001 -0.00006 0.00007 -0.00010 -0.00003 0.00001 0.00012 -0.00005 0.00006 -0.00010 -0.00003 0.00001 0.00012 0.00035 -0.00024 -0.00012 0.00033 -0.00027 -0.00007 -0.00005 -0.00012 0.00016 -0.00006 0.00010 -0.00005 -0.00009 0.00005 0.00003 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00078 -0.00023 -0.00083 -0.00028 0.00058 0.00064 0.00055 0.00066 0.00071 0.00062 0.00007 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0.00021 0.00000 -0.00016 -0.00001 -0.00010 0.00009 0.00020 0.00001 -0.00017 -0.00002 -0.00009 -0.00005 0.00002 0.00004 0.00005 -0.00005 -0.00001 -0.00005 0.00000 0.00005 0.00006 -0.00004 -0.00002 0.00029 -0.00026 -0.00006 0.00023 -0.00023 -0.00003 -0.00013 -0.00004 0.00018 -0.00011 0.00006 0.00005 -0.00007 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00003 0.00006 -0.00001 -0.00005 0.00053 -0.00014 -0.00061 -0.00128 -0.00033 -0.00031 -0.00030 0.00098 0.00100 0.00101 -0.00119 0.00116 -0.00240 -0.00005 -0.00036 -0.00033 -0.00033 0.00041 0.00043 0.00044 -0.00160 0.00082 -0.00232 0.00010 0.00179 -0.00067 0.00212 -0.00034 0.00243 -0.00010 0.00210 -0.00044 0.00193 0.00200 0.00231 0.00238 0.00007 0.00002 0.00000 0.00027 0.00023 0.00020 0.00002 -0.00002 -0.00005 0.00008 0.00004 0.00003 0.00028 0.00023 0.00023 0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00002 0.00006 0.00007 0.00005 0.00004 0.00005 0.00004 0.00004 -0.00012 -0.00002 -0.00019 0.00003 -0.00010 0.00010 -0.00003 0.00005 -0.00005 0.00021 0.00011 -0.00010 -0.00002 0.00003 0.00011 -0.00005 -0.00009 0.00005 0.00002 0.00002 0.00006 -0.00005 -0.00001 3.71761 2.37754 2.37774 2.69717 2.78381 2.63916 2.78471 2.64033 2.72178 2.72178 2.71974 2.91763 2.09818 2.08191 2.91822 2.09815 2.08195 2.92939 2.08712 2.09166 2.08718 2.09186 2.68712 2.68397 2.65584 2.06117 2.66348 2.06121 2.66125 2.67085 2.06933 2.06580 2.05613 1.90809 2.18763 2.05550 1.90787 2.18558 1.92358 2.18065 2.17896 1.90340 1.91701 1.86445 1.92507 1.96250 1.89029 1.90480 1.91702 1.86454 1.92481 1.96191 1.88964 1.93213 1.90031 1.90921 1.92727 1.91592 1.87808 1.93316 1.89944 1.90968 1.92750 1.91558 1.87751 2.19206 2.25577 1.83522 2.19114 2.25704 1.83486 2.08812 2.09973 2.09534 2.06892 2.10070 2.11334 2.08488 2.09512 2.10298 2.06422 2.07656 2.14240 2.12129 2.07990 2.08200 2.05353 2.11388 2.11578 -0.82963 2.81675 2.81113 0.17432 0.83664 -1.27492 2.96182 -2.89184 1.27979 -0.76666 2.99140 -0.13420 0.39557 -2.73003 0.83125 -1.28088 2.95657 -2.90316 1.26790 -0.77784 2.99080 -0.13422 0.40054 -2.72448 -3.07342 0.05139 0.07049 -3.08789 -3.07269 0.05147 0.06659 -3.09244 0.20161 -2.94212 -2.93733 0.20212 -0.92627 -3.04804 1.18720 1.18036 -0.94141 -2.98935 -2.99091 1.17051 -0.87744 -0.92193 -3.04408 1.19208 1.18544 -0.93671 -2.98374 -2.98723 1.17380 -0.87323 1.01279 3.11835 -1.09773 3.11860 -1.05902 1.00808 -1.09671 1.00885 3.07596 3.13936 -0.02460 -0.00010 3.11912 -3.13728 -0.01697 0.00217 3.12248 3.14099 -0.00157 0.02193 -3.12062 -0.00269 3.13894 -3.12290 0.01873 -3.14147 -0.00040 0.00109 -3.14102 0.00107 -3.14000 -3.14055 0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000034 0.009152 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.274588e-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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 18 16 11 12 5 7 11 8 12 11 12 13 9 19 20 10 21 22 10 23 24 25 26 14 15 16 27 17 28 18 18 29 30 1.9675 1.2583 1.2584 1.4275 1.4732 1.3965 1.4736 1.3971 1.4403 1.4403 1.4394 1.5439 1.1103 1.1016 1.5442 1.1103 1.1017 1.5502 1.1045 1.1069 1.1045 1.107 1.4221 1.4204 1.4055 1.0907 1.4095 1.0907 1.4083 1.4134 1.0951 1.0932 -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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 5 5 7 4 4 8 11 11 12 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 2 2 4 3 3 5 6 6 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 12 12 12 13 13 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 4 6 6 5 6 6 14 15 15 16 27 27 17 28 28 14 18 18 18 29 29 17 30 30 117.7981 109.3147 125.3269 117.7645 109.3077 125.2154 110.2102 124.9464 124.8433 109.0522 109.825 106.8252 110.3072 112.4437 108.3114 109.132 109.8259 106.8299 110.2932 112.4101 108.2739 110.7058 108.8785 109.3873 110.4213 109.7772 107.6066 110.765 108.8298 109.4134 110.4345 109.7569 107.5746 125.5796 129.261 105.154 125.5302 129.3322 105.1317 119.6478 120.308 120.044 118.5468 120.3581 121.0826 119.4589 120.0391 120.4908 118.2706 118.9783 122.751 121.544 119.1679 119.2882 117.6552 121.117 121.2278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 7 7 11 11 5 5 5 11 11 11 5 5 7 7 4 4 4 12 12 12 4 4 8 8 12 12 13 13 11 11 13 13 11 11 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 15 15 6 6 14 14 13 13 27 27 13 13 28 28 1 1 14 14 15 15 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 12 8 12 9 19 20 9 19 20 2 6 2 6 10 21 22 10 21 22 3 6 3 6 2 4 2 4 3 5 3 5 14 15 14 15 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 16 27 16 27 17 28 17 28 1 18 1 18 18 29 18 29 17 30 17 30 16 30 16 -47.5644 161.3957 161.1008 10.0609 47.9546 -73.0295 169.7168 -165.7465 73.2694 -43.9843 171.463 -7.7555 22.8021 -156.4165 47.6476 -73.3699 169.4178 -166.3619 72.6205 -44.5918 171.452 -7.737 23.0819 -156.1071 -176.1963 2.9829 3.9174 -176.9034 -176.1916 2.9551 3.6949 -177.1584 11.4407 -168.6855 -168.4293 11.4445 -53.0751 -174.6408 68.0218 67.6139 -53.9518 -171.2891 -171.3677 67.0666 -50.2707 -52.8273 -174.415 68.2993 67.9049 -53.6828 -170.9686 -171.1573 67.255 -50.0307 58.0267 178.6659 -62.8967 178.6795 -60.6813 57.7561 -62.8392 57.8 176.2374 179.8696 -1.4027 -0.0046 178.7231 -179.7546 -0.9665 0.1187 178.9068 179.9626 -0.0866 1.2444 -178.8047 -0.1482 179.8493 -178.9307 1.0668 -179.99 -0.0175 0.0595 -179.968 0.0601 -179.9123 -179.9374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.0512999999998 AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.026063 0.000000 7.182658 4.678107 0.000000 7.009767 2.362581 3.479833 0.000000 7.566544 3.479733 2.362185 1.435437 0.000000 5.317439 2.390519 2.390591 2.299372 2.298963 0.000000 8.014528 3.033572 4.749214 1.494905 2.439162 3.671403 0.000000 8.925620 4.749558 3.033306 2.439196 1.494890 3.671647 2.964433 0.000000 9.359717 4.434232 5.168764 2.448666 2.863086 4.695432 1.538756 2.539031 0.000000 9.814148 5.169070 4.433614 2.863143 2.448647 4.695251 2.539025 1.538801 1.535559 0.000000 5.587941 1.202989 3.541754 1.443161 2.322346 1.451421 2.565565 3.653920 3.822734 4.265270 0.000000 6.676043 3.540874 1.203741 2.321950 1.442651 1.450632 3.653199 2.565809 4.264948 3.822484 2.371223 0.000000 4.173201 3.035549 3.033550 3.694837 3.693835 1.439675 5.022616 5.022202 6.120471 6.119863 2.567394 2.565573 0.000000 2.859827 2.869246 4.420814 4.352872 4.736314 2.462266 5.531086 6.101179 6.785947 7.056275 2.979766 3.822337 1.407890 0.000000 4.697761 4.422821 2.869692 4.738420 4.353637 2.464102 6.102442 5.532256 7.057814 6.786579 3.824992 2.980690 1.407563 2.443742 0.000000 1.915072 4.192867 5.345592 5.735568 6.023529 3.725250 6.917892 7.369185 8.174422 8.393866 4.370886 4.967401 2.405433 1.393333 2.782694 0.000000 4.168788 5.366293 4.188572 6.035828 5.740651 3.737263 7.381517 6.920541 8.403599 8.178584 4.984148 4.374029 2.420683 2.807385 1.395093 2.401470 0.000000 2.863421 5.291160 5.281837 6.472927 6.470132 4.247338 7.751210 7.747668 8.913677 8.911533 5.222910 5.217682 2.807666 2.442350 2.431691 1.395265 1.399289 0.000000 8.193605 3.360298 4.962589 2.171806 2.770923 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21288 0.79101 1.22311 1.09660 1.35242 0.40627 0.30010 0.54770 0.02142 0.01399 0.02041 1.13242 0.85924 0.97165 0.83450 1.26018 1.09583 1.06576 0.38256 0.22494 0.37266 1.13242 0.85924 0.97170 0.83279 1.28613 1.07079 1.06489 0.40631 0.20360 0.37415 1.15945 0.83069 0.84132 0.78645 0.95724 0.84864 1.18810 0.09757 0.02118 0.41421 1.15945 0.83069 0.84125 0.78598 0.96636 0.84436 1.18364 0.10429 0.01888 0.40977 1.15919 0.83102 0.81878 0.76284 0.96702 0.96136 1.15265 0.18117 0.11361 0.44952 1.17434 0.81422 0.73535 0.64147 0.80525 0.89432 0.92670 0.03457 0.13777 0.19420 1.17434 0.81422 0.73539 0.64127 0.78194 0.92303 0.92121 0.02754 0.14571 0.19333 1.17426 0.81425 0.72339 0.62525 0.87922 0.87095 0.91982 0.11897 0.08810 0.19000 1.17426 0.81425 0.72340 0.62515 0.88619 0.86132 0.92243 0.13987 0.06346 0.19381 1.17440 0.81430 0.79076 0.12295 0.85374 0.86821 0.80418 0.08299 0.08580 0.15079 1.17440 0.81430 0.79056 0.12378 0.84544 0.87500 0.80543 0.10546 0.06650 0.14948 1.17437 0.81407 0.76721 0.28270 0.78983 0.96386 0.83004 -0.07462 -0.20176 0.19814 1.17429 0.81397 0.74860 0.55678 0.90859 0.95652 0.78495 -0.06082 0.18656 0.21426 1.17431 0.81406 0.74956 0.55783 0.94068 0.93248 0.77152 0.04494 0.14841 0.23189 1.17446 0.81393 0.74534 0.68475 0.89898 0.83892 0.82274 -0.01165 -0.01571 0.27116 1.17438 0.81409 0.75623 0.52261 0.92624 0.93642 0.75821 -0.01723 0.11127 0.23860 1.17435 0.81408 0.75482 0.51614 0.95388 0.89925 0.77986 0.17184 -0.05732 0.21522 0.50950 0.26283 0.50577 0.24351 0.50949 0.26282 0.50590 0.24416 0.51182 0.26196 0.51040 0.27220 0.51183 0.26210 0.51043 0.27237 0.50013 0.18231 0.50501 0.19132 0.51643 0.24520 0.51455 0.23159 5.2809 -1.1079 0.0908 5.3966 -92.9810 -121.3166 -115.3426 10.1726 -1.5578 0.3796 16.8990 -11.4365 -5.4625 10.1726 -1.5578 0.3796 199.4134 -64.2597 -3.7003 37.5846 -50.1227 1.7758 51.1337 -20.3310 0.9272 9.1327 -6561.6222 -1613.3872 -180.2847 442.1385 -16.5409 330.9378 13.0796 20.2270 34.0954 -1330.3060 -1232.1539 -297.6176 11.1249 2.7351 95.8516 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 0 298.0512999999998 AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.061645 0.000000 7.269009 4.783359 0.000000 7.009716 2.361808 3.514809 0.000000 7.578435 3.514598 2.361906 1.427464 0.000000 5.377191 2.439535 2.440355 2.253022 2.253165 0.000000 8.031113 3.017802 4.798625 1.473173 2.483808 3.650977 0.000000 8.949819 4.797953 3.016444 2.483751 1.473617 3.650001 2.991773 0.000000 9.354239 4.428486 5.177035 2.457413 2.870657 4.656936 1.543933 2.546615 0.000000 9.828491 5.176936 4.430971 2.869755 2.459248 4.658484 2.545448 1.544248 1.550196 0.000000 5.627636 1.258261 3.589134 1.396489 2.303588 1.440263 2.549434 3.650164 3.795426 4.240706 0.000000 6.722067 3.588757 1.258363 2.303966 1.397078 1.440280 3.651232 2.549067 4.241030 3.798181 2.362630 0.000000 4.241945 3.068815 3.068050 3.647031 3.646865 1.439369 4.999494 4.997263 6.080838 6.082599 2.553642 2.552460 0.000000 2.909615 2.896351 4.460690 4.313035 4.702117 2.473680 5.515606 6.083773 6.750057 7.029838 2.978081 3.818704 1.422064 0.000000 4.772314 4.461913 2.909602 4.710155 4.324381 2.480472 6.094262 5.525804 7.038830 6.765325 3.824112 2.989030 1.420385 2.462179 0.000000 1.967485 4.220195 5.390055 5.707790 6.000598 3.748335 6.913377 7.363300 8.151082 8.379669 4.379761 4.976163 2.430620 1.405487 2.804855 0.000000 4.236148 5.403294 4.234106 6.016189 5.724093 3.763767 7.382254 6.926423 8.394504 8.170937 4.991649 4.394645 2.444075 2.825572 1.409529 2.414310 0.000000 2.922194 5.333365 5.338565 6.462786 6.464444 4.287042 7.763032 7.761847 8.911648 8.915403 5.244704 5.246738 2.847682 2.469903 2.463527 1.408325 1.413403 0.000000 8.270708 3.349277 5.056041 2.124248 2.871049 3.960709 1.110287 3.461451 2.192330 2.859054 2.960538 3.957974 5.240136 5.783587 6.257412 7.135942 7.525766 7.934719 0.000000 7.769365 2.740518 5.590285 2.079266 3.371531 4.066567 1.101636 3.950401 2.212694 3.517396 2.727415 4.378216 5.280844 5.520305 6.522303 6.899061 7.716397 7.906328 1.793017 0.000000 9.025200 5.055527 3.341041 2.873535 2.124632 3.955769 3.465640 1.110269 2.862682 2.192414 3.956430 2.955471 5.231330 6.240215 5.783833 7.497860 7.137286 7.921859 4.183695 4.233282 0.000000 9.419922 5.590385 2.742777 3.371271 2.079724 4.068186 3.948660 1.101656 3.517825 2.212573 4.378329 2.729687 5.281908 6.517416 5.535880 7.702610 6.916525 7.911970 4.225902 4.962682 1.792595 0.000000 10.163159 5.134954 6.195446 3.406402 3.884610 5.632091 2.169572 3.508580 1.104459 2.194933 4.668764 5.264093 7.042035 7.645251 8.026636 9.048218 9.373608 9.855732 2.474734 2.586636 3.862816 4.371139 0.000000 9.369151 4.602365 5.417176 2.768342 3.247481 4.875533 2.177941 2.812216 1.106861 2.188473 4.016567 4.509486 6.255792 6.848197 7.251792 8.237741 8.576630 9.038850 3.098141 2.491144 2.680185 3.856266 1.784523 0.000000 10.815167 6.193677 5.135503 3.882983 3.407362 5.631429 3.507767 2.169238 2.195124 1.104489 5.262076 4.669676 7.040741 8.014210 7.657809 9.354417 9.064046 9.855373 3.860150 4.371306 2.472375 2.586994 2.545836 2.518893 0.000000 10.058539 5.422342 4.611362 3.249168 2.773107 4.884371 2.811113 2.178628 2.188285 1.106960 4.514610 4.025512 6.267052 7.253654 6.874711 8.574513 8.270518 9.056868 2.675916 3.854734 3.098257 2.490016 2.518135 3.101728 1.784262 0.000000 3.008541 2.150455 4.998839 4.014748 4.723923 2.703246 5.041725 6.093901 6.346745 6.859982 2.638498 4.131877 2.186232 1.090675 3.452160 2.178942 3.916108 3.455876 5.361673 4.852170 6.221422 6.690298 7.170240 6.401442 7.853206 7.128683 0.000000 5.862899 5.000829 2.167290 4.734308 4.028934 2.709305 6.106793 5.056517 6.873848 6.366758 4.137996 2.651485 2.181324 3.450317 1.090703 3.895449 2.176358 3.449785 6.238186 6.698246 5.367004 4.872215 7.870223 7.133516 7.188557 6.431232 4.354629 0.000000 5.092718 6.445148 4.628419 6.875548 6.414758 4.642990 8.251354 7.514357 9.184911 8.816085 5.950486 5.040598 3.433357 3.920624 2.165745 3.409622 1.095058 2.170529 8.359555 8.664292 7.735020 7.358967 10.173698 9.387877 9.660886 8.874548 5.011157 2.496766 0.000000 3.030005 6.326719 6.337615 7.549472 7.552660 5.380221 8.837131 8.838124 10.000397 10.005595 6.313189 6.318045 3.940869 3.458105 3.456577 2.183973 2.189730 1.093201 8.993376 8.948641 8.981328 8.958748 10.939840 10.116092 10.941086 10.137053 4.355867 4.356452 2.515951 0.000000 0.7874415 0.1453111 0.1240195 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8646 NPrTT= 44059 LenC2= 7828 LenP2D= 25857. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 7.24D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -791.153694907516 -790.744174326671 0.409520580845 -791.304263966928 -0.560089640257 -791.551410631790 -0.247146664862 -791.557666612543 -0.006255980753 -791.562976020116 -0.005309407573 -791.563658119767 -0.000682099650 -791.563719239732 -0.000061119966 -791.563723996265 -0.000004756532 -791.563724674505 -0.000000678240 -791.563724829302 -0.000000154797 -791.563724839057 -0.000000009754 -791.563724841137 -0.000000002080 -791.563724841406 -0.000000000269 -791.563724841451 -0.000000000045 -791.563724841452 -0.000000000001 -791.563724841 16 7.794426870562e+02 -4.369745246356e+03 1.533879419531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 402653184 MDV= 179573870 LenX= 179573870 LenY= 179531404 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.07766369e+00 -4.35869377e-01 3.57268033e-02 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 35 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010325216 0.014724349 -0.001912603 -0.024779379 0.069699500 0.005629511 -0.009987569 -0.072385392 -0.004739498 -0.011722277 0.014543577 0.019233401 -0.009748061 -0.016357626 -0.018555365 0.015706320 0.002359425 -0.000556377 -0.005207336 0.010175427 -0.007619283 -0.002753520 -0.010831301 0.007732716 0.004945890 0.007096063 -0.003470717 0.006510905 -0.005860097 0.003083716 0.033235552 -0.072186952 -0.016892033 0.018735759 0.075751657 0.015404027 0.015592315 0.000501668 -0.000210982 0.005419025 0.013385885 -0.002877976 0.007824089 -0.013521080 0.002740612 0.001129909 -0.002941651 0.000433855 -0.003797030 -0.006475109 0.000841525 -0.012072725 -0.003831298 0.000662290 -0.002340170 -0.003130767 -0.001704754 0.000503440 -0.007201310 0.001896451 -0.002813695 0.002530426 0.001886252 -0.001047965 0.007061789 -0.001843637 -0.001174220 -0.000359372 0.000940509 -0.002192199 -0.000509013 0.001261725 -0.001265597 0.000099798 -0.000871215 -0.002288484 0.000051432 -0.001082573 -0.001239559 -0.005000525 0.001114155 -0.000950924 0.003936484 -0.000844718 -0.001024637 -0.002004101 0.000344665 -0.002872639 0.000678115 -0.000023678 0.075751657 0.017482564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.578827367642 -791.578846294402 -0.000018926760 -791.578843912506 0.000002381896 -791.578846651087 -0.000002738580 -791.578846725926 -0.000000074840 -791.578846738084 -0.000000012158 -791.578846740088 -0.000000002004 -791.578846740162 -0.000000000074 -791.578846740148 0.000000000014 -791.578846740 9 7.790456972130e+02 -4.362081996330e+03 1.530221022140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 402653184 MDV= 179573870 LenX= 179573870 LenY= 179531404 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= 21115 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 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 -18.760601 -18.760351 -14.089811 -14.089639 -14.080097 -10.051040 -10.050671 -9.971390 -9.966530 -9.966203 -9.962136 -9.931168 -9.930936 -9.918158 -9.917851 -9.915838 -9.910771 -1.032133 -0.973699 -0.949616 -0.889270 -0.814957 -0.800132 -0.769895 -0.742859 -0.699709 -0.682202 -0.672984 -0.642316 -0.605388 -0.596414 -0.560585 -0.553775 -0.531583 -0.492339 -0.475441 -0.471319 -0.463047 -0.448868 -0.428619 -0.427529 -0.415946 -0.413607 -0.394970 -0.390185 -0.385627 -0.384278 -0.371616 -0.361279 -0.349521 -0.339666 -0.338444 -0.329804 -0.322275 -0.318022 -0.304606 -0.283027 -0.264681 -0.251614 -0.248731 -0.233138 -0.223159 -0.212035 -0.203604 -0.058301 -0.047599 -0.042835 -0.040400 0.000043 0.038508 0.053259 0.057539 0.058126 0.066616 0.076614 0.078615 0.079052 0.093400 0.097939 0.104783 0.113151 0.119102 0.126452 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7.790456972130D+02 PT2465.400S 2017-10-13T10:02:05.000+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 Br O O N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.014087 -0.199734 -0.202022 -0.144832 -0.144668 -0.397157 -0.358175 -0.357979 -0.404208 -0.404151 0.251878 0.249643 0.456169 -0.283703 -0.365674 -0.222924 -0.220818 -0.222107 0.227670 0.250715 0.227695 0.249936 0.226222 0.217402 0.226063 0.217206 0.317558 0.303673 0.238374 0.253860 0.00000 -10.05104 -10.05067 -9.97139 -9.96653 -9.96620 -9.96214 -9.93117 -9.93094 -9.91816 -9.91785 -9.91584 -9.91077 -1.03213 -0.97370 -0.94962 -0.88927 -0.81496 -0.80013 -0.76990 -0.74286 -0.69971 -0.68220 -0.67298 -0.64232 -0.60539 -0.59641 -0.56058 -0.55378 -0.53158 -0.49234 -0.47544 -0.47132 -0.46305 -0.44887 -0.42862 -0.42753 -0.41595 -0.41361 -0.39497 -0.39018 -0.38563 -0.38428 -0.37162 -0.36128 -0.34952 -0.33967 -0.33844 -0.32980 -0.32227 -0.31802 -0.30461 -0.28303 -0.26468 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76060 -18.76035 -14.08981 -14.08964 -14.08010 -10.05104 -10.05067 -9.97139 -9.96653 -9.96620 -9.96214 -9.93117 -9.93094 -9.91816 -9.91785 -9.91584 -9.91077 -1.03213 -0.97370 -0.94962 -0.88927 -0.81496 -0.80013 -0.76990 -0.74286 -0.69971 -0.68220 -0.67298 -0.64232 -0.60539 -0.59641 -0.56058 -0.55378 -0.53158 -0.49234 -0.47544 -0.47132 -0.46305 -0.44887 -0.42862 -0.42753 -0.41595 -0.41361 -0.39497 -0.39018 -0.38563 -0.38428 -0.37162 -0.36128 -0.34952 -0.33967 -0.33844 -0.32980 -0.32227 -0.31802 -0.30461 -0.28303 -0.26468 -0.25161 -0.24873 -0.23314 -0.22316 -0.21204 -0.20360 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-0.82661 -0.06522 0.00970 0.00152 -0.00872 0.06622 -0.08512 0.16501 -0.01379 0.00026 0.00556 0.03001 -0.09773 -0.02471 -0.02330 -0.00420 0.01297 -0.00201 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 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21410 0.78531 1.22330 1.08826 1.34860 0.42027 0.31005 0.55259 0.02193 0.01425 0.02162 1.13252 0.85917 0.97336 0.86030 1.25525 1.04725 1.07919 0.40813 0.24479 0.39745 1.13252 0.85918 0.97339 0.85833 1.28295 1.01967 1.07944 0.42995 0.22468 0.39891 1.15925 0.83091 0.82956 0.73428 0.98289 0.85597 1.21178 0.07482 0.02307 0.41792 1.15925 0.83091 0.82966 0.73474 0.99433 0.84948 1.20617 0.08165 0.02080 0.41321 1.15917 0.83103 0.81914 0.75559 0.97427 0.95936 1.15532 0.17865 0.09785 0.44661 1.17431 0.81425 0.73610 0.63740 0.80448 0.90013 0.93610 0.03939 0.13238 0.18450 1.17431 0.81425 0.73610 0.63719 0.77787 0.93155 0.93095 0.03184 0.13996 0.18488 1.17427 0.81426 0.72293 0.63403 0.87966 0.86787 0.91879 0.12018 0.08911 0.18296 1.17427 0.81426 0.72289 0.63419 0.88670 0.85696 0.92247 0.13949 0.06492 0.18846 1.17439 0.81439 0.78849 0.11598 0.84408 0.86289 0.81444 0.08960 0.08073 0.15650 1.17439 0.81438 0.78826 0.11783 0.83617 0.86961 0.81479 0.11312 0.06031 0.15619 1.17438 0.81411 0.76601 0.29921 0.78590 0.95747 0.82849 -0.07791 -0.19164 0.19651 1.17432 0.81399 0.75038 0.56279 0.90278 0.95435 0.78081 -0.06233 0.18400 0.21681 1.17434 0.81408 0.75071 0.56486 0.93467 0.92797 0.76783 0.04374 0.14873 0.23245 1.17453 0.81394 0.74658 0.69002 0.88692 0.81855 0.81720 -0.00788 0.00148 0.26532 1.17441 0.81411 0.75603 0.53212 0.91842 0.92889 0.75815 -0.01637 0.11037 0.24141 1.17438 0.81410 0.75511 0.53036 0.95044 0.88938 0.77733 0.16539 -0.04783 0.21772 0.51075 0.25902 0.50898 0.23074 0.51076 0.25882 0.50913 0.23158 0.51191 0.25916 0.51119 0.27132 0.51191 0.25931 0.51120 0.27162 0.50211 0.17599 0.50624 0.18825 0.51454 0.25056 0.51226 0.23478 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 Br O O N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.000284 -0.257410 -0.259018 -0.120452 -0.120196 -0.377001 -0.359036 -0.358912 -0.404048 -0.404601 0.258527 0.254945 0.447473 -0.277887 -0.359382 -0.206675 -0.217540 -0.226395 0.230236 0.260281 0.230414 0.259295 0.228933 0.217485 0.228784 0.217177 0.321906 0.305511 0.234904 0.252964 0.00000 2.50456618e+00 -4.43965304e-01 4.94147883e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3660 -1.1284 0.1256 6.4664 -90.5975 -123.9066 -115.2382 11.1657 -1.8223 -1.1049 19.3166 -13.9925 -5.3241 11.1657 -1.8223 -1.1049 214.4553 -64.5177 0.2480 39.4672 -52.6242 4.5310 53.7286 -20.9712 2.5990 8.7338 -6516.5833 -1670.7381 -189.8925 469.0997 -45.9463 348.3819 5.3884 -3.3818 35.8338 -1334.9582 -1229.7099 -307.2592 10.0182 -4.6133 100.9181 0 -791.5788467 7.423E-9 6.528E-5 14.3613999,-10.4030744,-3.9583255,8.301436,-1.35485,-0.8214568 C01 [X(C12H12Br1N3O2)] 2.5045662 -0.4439653 0.0494148 @ 0.000045069 -0.000066393 0.000007266 -0.000017435 -0.000100327 0.000116256 -0.000025875 0.000091242 -0.000118681 0.000085162 -0.000081713 0.000100428 0.000085732 0.000105302 -0.000077818 -0.000186162 -0.000037457 0.000026371 0.000023611 -0.000063894 -0.000012525 0.000024417 0.000061863 -0.000003398 0.000011289 0.000002587 0.000011181 0.000008633 0.000001060 -0.000019575 -0.000073845 0.000153239 -0.000281100 -0.000056973 -0.000139201 0.000253978 -0.000070694 -0.000016038 -0.000010902 -0.000021880 -0.000064736 -0.000019344 -0.000049691 0.000086878 0.000024350 0.000027107 -0.000026554 0.000015299 0.000037438 0.000042231 -0.000013502 0.000046441 0.000022121 -0.000004276 0.000027831 0.000010116 0.000006703 -0.000014811 0.000050646 -0.000015632 0.000027209 -0.000001567 -0.000012209 0.000000796 -0.000050553 0.000015980 -0.000003480 0.000003794 -0.000005371 0.000001069 -0.000008275 0.000000574 -0.000003884 -0.000002515 -0.000000121 0.000002355 0.000011703 -0.000003579 0.000019676 0.000031122 0.000001259 0.000018591 -0.000022183 0.000006035 0.000007464 0.000009026 0.000006908 0.000024840 -0.000001525 0.000005446 298.0512999999998 AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000186715 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12BrN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.0512999999998 0 1 AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-540.inp" -scrdir="/scratch/" chk=000186715-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186715 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 79 16 16 14 14 14 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 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 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 2 2 2 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 (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| 0.000276 0.000070 0.121367 0.031442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.151748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.2364453160 205 475 205 64 64 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 30 30 30 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 0 298.0512999999998 AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.061646 0.000000 7.269009 4.783358 0.000000 7.009716 2.361808 3.514808 0.000000 7.578435 3.514597 2.361906 1.427464 0.000000 5.377192 2.439535 2.440354 2.253022 2.253165 0.000000 8.031113 3.017802 4.798625 1.473173 2.483807 3.650977 0.000000 8.949819 4.797953 3.016444 2.483751 1.473617 3.650001 2.991773 0.000000 9.354239 4.428485 5.177034 2.457413 2.870656 4.656935 1.543933 2.546614 0.000000 9.828492 5.176936 4.430972 2.869755 2.459248 4.658484 2.545448 1.544248 1.550196 0.000000 5.627636 1.258261 3.589133 1.396489 2.303588 1.440263 2.549434 3.650164 3.795426 4.240706 0.000000 6.722067 3.588756 1.258362 2.303967 1.397078 1.440280 3.651232 2.549068 4.241030 3.798181 2.362630 0.000000 4.241946 3.068816 3.068049 3.647031 3.646865 1.439369 4.999494 4.997263 6.080837 6.082599 2.553642 2.552459 0.000000 2.909616 2.896351 4.460689 4.313035 4.702117 2.473681 5.515606 6.083773 6.750056 7.029838 2.978081 3.818704 1.422065 0.000000 4.772315 4.461913 2.909601 4.710155 4.324381 2.480472 6.094262 5.525804 7.038830 6.765325 3.824112 2.989030 1.420385 2.462180 0.000000 1.967486 4.220196 5.390055 5.707790 6.000598 3.748335 6.913377 7.363300 8.151082 8.379669 4.379762 4.976163 2.430620 1.405487 2.804855 0.000000 4.236148 5.403294 4.234106 6.016189 5.724093 3.763767 7.382254 6.926423 8.394504 8.170938 4.991649 4.394645 2.444075 2.825572 1.409530 2.414309 0.000000 2.922194 5.333365 5.338565 6.462786 6.464444 4.287042 7.763032 7.761848 8.911648 8.915403 5.244704 5.246738 2.847683 2.469903 2.463527 1.408324 1.413403 0.000000 8.270708 3.349276 5.056040 2.124247 2.871047 3.960709 1.110287 3.461450 2.192329 2.859054 2.960537 3.957974 5.240135 5.783586 6.257411 7.135941 7.525765 7.934719 0.000000 7.769365 2.740518 5.590285 2.079266 3.371531 4.066567 1.101635 3.950401 2.212694 3.517396 2.727415 4.378216 5.280844 5.520305 6.522303 6.899062 7.716397 7.906328 1.793017 0.000000 9.025200 5.055527 3.341040 2.873535 2.124632 3.955769 3.465640 1.110268 2.862682 2.192414 3.956430 2.955471 5.231329 6.240215 5.783832 7.497859 7.137286 7.921859 4.183694 4.233282 0.000000 9.419923 5.590385 2.742777 3.371271 2.079725 4.068186 3.948660 1.101657 3.517824 2.212573 4.378329 2.729688 5.281908 6.517417 5.535881 7.702610 6.916526 7.911970 4.225901 4.962682 1.792595 0.000000 10.163159 5.134953 6.195446 3.406402 3.884610 5.632090 2.169572 3.508580 1.104460 2.194933 4.668763 5.264094 7.042035 7.645251 8.026636 9.048218 9.373608 9.855732 2.474734 2.586635 3.862817 4.371139 0.000000 9.369151 4.602365 5.417176 2.768342 3.247481 4.875533 2.177941 2.812216 1.106862 2.188474 4.016567 4.509486 6.255792 6.848197 7.251793 8.237741 8.576631 9.038850 3.098141 2.491144 2.680186 3.856267 1.784524 0.000000 10.815167 6.193677 5.135503 3.882983 3.407362 5.631428 3.507767 2.169237 2.195123 1.104489 5.262076 4.669676 7.040740 8.014210 7.657809 9.354417 9.064045 9.855372 3.860150 4.371306 2.472374 2.586993 2.545837 2.518893 0.000000 10.058539 5.422342 4.611362 3.249168 2.773107 4.884371 2.811113 2.178628 2.188284 1.106960 4.514609 4.025513 6.267052 7.253654 6.874711 8.574513 8.270519 9.056868 2.675916 3.854734 3.098257 2.490016 2.518135 3.101729 1.784262 0.000000 3.008541 2.150456 4.998838 4.014748 4.723922 2.703246 5.041725 6.093900 6.346745 6.859982 2.638498 4.131877 2.186232 1.090675 3.452160 2.178942 3.916107 3.455876 5.361672 4.852169 6.221421 6.690298 7.170240 6.401442 7.853205 7.128683 0.000000 5.862899 5.000829 2.167290 4.734308 4.028934 2.709305 6.106793 5.056517 6.873848 6.366758 4.137996 2.651485 2.181324 3.450317 1.090702 3.895448 2.176359 3.449785 6.238184 6.698246 5.367004 4.872215 7.870222 7.133516 7.188556 6.431232 4.354629 0.000000 5.092719 6.445149 4.628419 6.875548 6.414759 4.642990 8.251354 7.514358 9.184911 8.816086 5.950487 5.040599 3.433358 3.920624 2.165746 3.409621 1.095058 2.170529 8.359555 8.664292 7.735020 7.358968 10.173699 9.387878 9.660886 8.874549 5.011157 2.496767 0.000000 3.030005 6.326719 6.337615 7.549473 7.552660 5.380222 8.837131 8.838125 10.000397 10.005595 6.313189 6.318045 3.940870 3.458105 3.456577 2.183974 2.189730 1.093201 8.993376 8.948642 8.981328 8.958749 10.939840 10.116092 10.941086 10.137053 4.355868 4.356452 2.515951 0.000000 C12H12BrN3O2 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 0 298.0512999999998 AuxInfo=1/0/N:9,10,17,18,15,7,8,14,16,13,11,12,1,4,5,6,2,3/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30BrO1O1NNNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;;s4;s5;s7;s8s9;s2s4s6;s3s5s6;s6;s13;s13;s1s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7874414 0.1453111 0.1240195 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= 8646 NPrTT= 44059 LenC2= 7828 LenP2D= 25857. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 7.24D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -791.159695037213 -790.497826610787 0.661868426426 -791.198562731737 -0.700736120950 -791.572399789223 -0.373837057487 -791.572911638672 -0.000511849449 -791.578195006811 -0.005283368139 -791.578773307142 -0.000578300332 -791.578866280745 -0.000092973602 -791.578873474453 -0.000007193708 -791.578875100385 -0.000001625932 -791.578875295719 -0.000000195334 -791.578875314483 -0.000000018764 -791.578875316867 -0.000000002385 -791.578875317246 -0.000000000378 -791.578875317276 -0.000000000030 -791.578875317264 0.000000000012 -791.578875317 16 7.790458355123e+02 -4.362082165009e+03 1.530221008863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=227450456. IVT= 147481 IEndB= 147481 NGot= 402653184 MDV= 179573534 LenX= 179573534 LenY= 179531068 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652675 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=227312133. 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 9.70D-15 1.08D-09 XBig12= 4.07D+02 8.45D+00. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.70D-15 1.08D-09 XBig12= 1.52D+02 2.38D+00. 90 vectors produced by pass 2 Test12= 9.70D-15 1.08D-09 XBig12= 6.53D-01 1.05D-01. 90 vectors produced by pass 3 Test12= 9.70D-15 1.08D-09 XBig12= 3.90D-04 1.41D-03. 72 vectors produced by pass 4 Test12= 9.70D-15 1.08D-09 XBig12= 8.32D-08 1.90D-05. 10 vectors produced by pass 5 Test12= 9.70D-15 1.08D-09 XBig12= 5.24D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 9.70D-15 1.08D-09 XBig12= 1.20D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 446 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.344 3.379 181.562 1.407 -1.621 83.155 396.310 27.807 381.555 2.600 -3.001 134.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1940S 2017-10-13T10:10:17.000+02:00 -18.76060 -18.76035 -14.08981 -14.08963 -14.08011 -10.05104 -10.05067 -9.97140 -9.96653 -9.96619 -9.96214 -9.93117 -9.93093 -9.91816 -9.91785 -9.91584 -9.91077 -1.03213 -0.97370 -0.94961 -0.88927 -0.81496 -0.80013 -0.76989 -0.74286 -0.69971 -0.68220 -0.67298 -0.64232 -0.60539 -0.59642 -0.56059 -0.55378 -0.53158 -0.49234 -0.47544 -0.47132 -0.46305 -0.44887 -0.42862 -0.42753 -0.41595 -0.41360 -0.39497 -0.39018 -0.38563 -0.38428 -0.37162 -0.36128 -0.34952 -0.33967 -0.33845 -0.32981 -0.32228 -0.31802 -0.30461 -0.28303 -0.26468 -0.25161 -0.24876 -0.23314 -0.22316 -0.21204 -0.20360 -0.05831 -0.04760 -0.04283 -0.04040 0.00004 0.03851 0.05329 0.05756 0.05812 0.06664 0.07661 0.07861 0.07905 0.09340 0.09794 0.10479 0.11315 0.11910 0.12645 0.13070 0.14097 0.15179 0.16071 0.16677 0.16901 0.17166 0.17411 0.17834 0.19207 0.19840 0.20496 0.21574 0.21894 0.22416 0.24053 0.25322 0.25515 0.26272 0.27115 0.27236 0.28327 0.29158 0.29811 0.29992 0.31382 0.32408 0.33063 0.34085 0.34839 0.34996 0.35485 0.36566 0.37095 0.38654 0.38898 0.39283 0.39305 0.39666 0.40120 0.41925 0.42552 0.42743 0.43434 0.43973 0.45335 0.45602 0.47029 0.47837 0.48781 0.50297 0.52273 0.53431 0.54422 0.54759 0.57150 0.60151 0.60466 0.61854 0.61868 0.65156 0.67523 0.68547 0.70255 0.71929 0.74244 0.76233 0.78276 0.79554 0.79962 0.82333 0.83676 0.85415 0.88662 0.89412 0.91239 0.93258 0.94858 0.95055 0.95538 0.97911 0.99251 1.00090 1.00504 1.04578 1.05014 1.08693 1.09094 1.10785 1.13395 1.14874 1.15871 1.16720 1.17588 1.24157 1.30539 1.34368 1.37941 1.38876 1.43572 1.48721 1.48944 1.69297 1.70773 7.61311 22.28088 22.37282 22.40037 22.47291 22.53137 22.53625 22.55791 22.59471 22.63203 22.63430 22.69313 22.76943 31.42928 31.50051 31.50384 41.53494 41.54339 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 Br O O N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.000328 -0.257363 -0.259085 -0.120350 -0.120256 -0.376972 -0.358991 -0.359003 -0.404164 -0.404458 0.258364 0.255177 0.447388 -0.277765 -0.359336 -0.206661 -0.217491 -0.226401 0.230208 0.260305 0.230419 0.259304 0.228927 0.217487 0.228782 0.217123 0.321860 0.305427 0.234881 0.252970 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 Br O O N N N C C C C C C C C C C C C -0.000328 -0.257363 -0.259085 -0.120350 -0.120256 -0.376972 0.131523 0.130721 0.042251 0.041446 0.258364 0.255177 0.447388 0.044096 -0.053909 -0.206661 0.017389 0.026569 0.00000 2.54410168e+00 -1.80916081e-02 -1.16434667e-02 2.54344145e+02 3.37909636e+00 1.81561843e+02 1.40743869e+00 -1.62075018e+00 8.31550814e+01 -10.9229 -0.0008 -0.0008 -0.0007 2.0726 6.4955 8.1793 41.2868 81.4238 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.9997 41.2293 81.4108 102.2446 108.8819 144.2864 162.3727 183.4888 217.8179 256.7698 284.4117 287.9838 303.3801 317.2765 345.1594 364.1857 382.3051 437.6531 463.1039 480.4689 563.2001 582.8825 620.7406 639.6692 652.3382 674.1682 684.4303 710.7028 732.6072 790.9878 813.6559 826.0754 873.0320 890.6928 909.8490 912.4549 918.1414 965.3099 978.9105 987.0117 1039.4274 1047.8675 1079.8969 1084.4765 1090.9165 1108.2934 1120.0969 1149.4494 1170.1658 1189.6977 1242.6662 1255.9384 1278.2067 1293.0898 1310.8275 1334.4376 1342.2424 1347.2725 1353.6139 1364.5152 1367.1437 1371.9929 1425.3800 1459.5822 1461.8593 1472.4069 1473.0970 1477.7667 1566.4998 1604.4499 1641.4986 1694.4557 2963.7915 2965.0969 3001.4745 3003.1120 3067.9061 3075.1010 3093.2515 3094.0572 3146.4176 3176.6229 3194.1354 3198.4302 6.6538 4.8848 8.3380 5.1840 3.4644 7.7105 5.9928 5.9188 2.3472 6.4746 4.0496 4.1319 5.9676 6.6807 7.5430 2.6143 5.9484 3.2322 2.4339 5.0606 5.2315 3.0201 10.0376 6.1933 11.4998 6.5380 2.5298 7.0424 5.4265 1.3920 4.9262 1.4982 2.7634 3.0758 1.3603 1.4647 1.4549 2.2595 4.8812 1.4032 5.8967 6.3846 1.8615 1.6161 3.1861 1.6288 2.0637 2.5090 1.4016 1.0950 1.6694 1.3426 1.8341 1.8795 2.1724 1.3112 3.4203 1.6041 1.4109 1.4586 4.4709 7.3633 2.9022 1.0875 1.0919 2.3858 1.1077 1.0881 6.7567 6.2990 10.9498 11.8317 1.0696 1.0693 1.0646 1.0601 1.0991 1.1016 1.0944 1.0959 1.0887 1.0956 1.0928 1.0954 0.0000 0.0049 0.0326 0.0319 0.0242 0.0946 0.0931 0.1174 0.0656 0.2515 0.1930 0.2019 0.3236 0.3962 0.5295 0.2043 0.5122 0.3648 0.3075 0.6883 0.9777 0.6046 2.2788 1.4931 2.8833 1.7508 0.6982 2.0958 1.7160 0.5131 1.9215 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