Gaussian 09 GINC-KIMIK2022 CBGUSER 000267923 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.09409999999974 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,8,9,7,22,14,15,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s7;s7;s8;s9;s8;s9;s2s4;s3s4s5;s10;s11;s12;s13;s16s18;s17s19;s1s6s14;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17081.inp" -scrdir="/scratch/" chk=000267923.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267923 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 21 22 14 15 7 14 15 6 15 34 22 8 9 23 10 12 11 13 16 24 17 25 18 26 19 27 22 20 28 21 29 20 30 21 31 32 33 1.8442 1.2008 1.2116 1.5154 1.4436 1.4241 1.3464 1.442 1.0319 1.2998 1.5172 1.518 1.1382 1.4035 1.4018 1.4043 1.4022 1.3974 1.0905 1.3969 1.0883 1.397 1.0958 1.3982 1.0906 1.4916 1.3986 1.0889 1.3986 1.089 1.3986 1.0892 1.3974 1.0891 1.0887 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 6 6 15 5 4 4 4 8 8 9 7 7 10 7 7 11 8 8 16 9 9 17 8 8 18 9 9 19 2 2 4 3 3 4 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19 1 1 6 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 15 15 15 34 34 22 8 9 23 9 23 23 10 12 12 11 13 13 16 24 24 17 25 25 18 26 26 19 27 27 4 22 22 4 5 5 20 28 28 21 29 29 20 30 30 21 31 31 18 32 32 19 33 33 6 14 14 121.2634 115.5736 123.0883 124.4928 116.6158 118.8849 117.8831 107.9859 111.9715 106.2632 115.9435 108.6882 105.5079 118.4849 121.8243 119.6843 120.1421 120.366 119.3313 120.052 120.2773 119.6703 120.2448 120.5069 119.2483 120.0723 119.7836 120.1438 120.2042 120.5409 119.2548 122.724 125.934 111.3417 124.7371 119.6134 115.6451 120.1371 119.8315 120.0313 120.2424 119.7889 119.9687 120.1725 119.7561 120.0712 120.303 119.674 120.023 119.8801 120.0512 120.0687 119.66 120.1376 120.2024 109.6407 122.8371 127.5211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 7 7 15 15 7 7 14 14 15 34 6 6 34 34 5 5 4 4 9 9 23 23 4 4 8 8 23 23 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 2 2 4 4 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 14 14 14 14 15 15 15 15 6 6 15 15 15 15 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 9 23 8 9 23 2 22 2 22 3 5 3 5 22 22 3 4 3 4 1 14 10 12 10 12 10 12 11 13 11 13 11 13 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 1 6 1 6 18 32 18 32 19 33 19 33 16 32 16 32 17 33 17 33 74.5685 -54.2581 -168.9679 -102.3828 128.7907 14.0808 1.5069 -178.6636 178.2243 -1.9462 -2.1842 178.5868 -179.0737 1.6973 0.1779 179.2287 -179.9845 -0.7133 0.9846 -179.7442 179.7863 -0.5936 102.1296 -76.9376 -131.3294 49.6034 -12.7453 168.1875 -37.484 147.1536 -161.995 22.6427 77.6881 -97.6743 -179.6035 0.1571 -0.5158 179.2448 179.4819 -0.3377 0.4256 -179.394 -176.8218 3.2304 -1.4115 178.6407 176.6328 -3.2625 1.2331 -178.6623 0.2735 -179.8557 -179.4886 0.3822 0.6843 -179.3417 -179.3672 0.6067 -0.093 -179.9477 179.726 -0.1288 -0.3277 179.593 179.569 -0.5103 0.8254 -178.7487 -178.9975 1.4284 0.061 179.9373 -179.8095 0.0668 0.2326 -179.8347 -179.7413 0.1913 -0.1515 179.9721 179.7028 -0.1736 -0.4111 179.6563 179.6685 -0.2642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12090 NPrTT= 62259 LenC2= 10993 LenP2D= 35934. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 8.39D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00731 0.00821 0.01021 0.01262 0.01321 0.01449 0.01540 0.01688 0.01896 0.02044 0.02058 0.02073 0.02087 0.02091 0.02098 0.02106 0.02111 0.02112 0.02114 0.02116 0.02117 0.02118 0.02122 0.02129 0.02157 0.02282 0.02622 0.04732 0.05448 0.06837 0.07656 0.13913 0.15946 0.15979 0.15999 0.16000 0.16000 0.16001 0.16006 0.16016 0.16018 0.16038 0.18700 0.20590 0.21926 0.21995 0.22002 0.22020 0.22142 0.22243 0.22718 0.23583 0.23639 0.23942 0.25019 0.25307 0.26061 0.27481 0.28127 0.29567 0.30132 0.30862 0.32239 0.32678 0.33319 0.34420 0.34758 0.34896 0.34909 0.34917 0.34921 0.34942 0.34961 0.35014 0.35155 0.38105 0.40474 0.41093 0.41679 0.41776 0.42033 0.42734 0.44272 0.45085 0.45594 0.45732 0.45827 0.45914 0.45994 0.46116 0.46486 0.50715 0.65346 0.79795 1.02833 RFO step: Lambda=-2.88924621D-08. 1 2 0.00052335 0.00000014 0.00000009 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.65151 2.36883 2.37759 2.86979 2.69898 2.68541 2.60174 2.65928 1.92930 2.48345 2.89820 2.90096 2.09145 2.68070 2.68253 2.67837 2.67624 2.66977 2.07313 2.66557 2.07208 2.66725 2.06648 2.66995 2.06841 2.82311 2.67128 2.07031 2.67165 2.07060 2.67371 2.07047 2.66901 2.07073 2.07086 2.07027 2.09277 2.02375 2.16407 2.21864 2.01654 2.04796 2.03412 1.92182 1.95491 1.78525 2.05197 1.86360 1.86308 2.06149 2.14299 2.07855 2.10487 2.10072 2.07065 2.10663 2.08429 2.09226 2.10863 2.09567 2.07888 2.09686 2.08510 2.10113 2.10496 2.09168 2.08654 2.14143 2.16967 1.97208 2.17663 2.11750 1.98905 2.09323 2.09197 2.09799 2.09852 2.08903 2.09563 2.10316 2.08605 2.09397 2.10137 2.08646 2.09536 2.08794 2.09745 2.09779 2.08200 2.09996 2.10121 2.05296 2.04274 2.18745 1.30194 -1.01610 -3.00509 -1.76525 2.19989 0.21090 0.03225 -3.10997 3.09315 -0.04907 -0.03705 3.10725 -3.10085 0.04344 -0.00041 3.12970 3.12753 -0.01667 -0.00240 3.13659 -3.13878 -0.00706 1.65566 -1.46635 -2.36044 0.80074 -0.26962 2.89156 -0.55823 2.71147 -2.80983 0.45987 1.38226 -1.63123 -3.12028 0.01625 0.00247 3.13900 3.11881 -0.00808 -0.00301 -3.12990 -3.03992 0.10179 -0.02426 3.11745 3.03644 -0.10304 0.02047 -3.11901 -0.00090 -3.13888 -3.13741 0.00780 0.01198 -3.13064 -3.12974 0.01084 0.00200 -3.13760 3.12876 -0.01084 -0.00444 3.13732 3.13505 -0.00638 0.01980 -3.11197 -3.12116 0.03026 -0.00016 -3.14068 3.13781 -0.00271 0.00447 -3.14041 -3.13609 0.00221 -0.00039 3.14012 3.13920 -0.00347 -0.00821 3.13667 3.13322 -0.00508 -0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00004 -0.00005 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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-0.00001 0.00000 -0.00002 0.00000 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00006 0.00011 -0.00004 0.00011 0.00004 0.00003 0.00003 -0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00009 -0.00009 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00009 0.00008 0.00001 0.00004 -0.00008 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00036 -0.00036 -0.00034 -0.00027 -0.00027 -0.00025 0.00009 0.00026 -0.00001 0.00017 0.00067 -0.00053 0.00076 -0.00044 -0.00014 -0.00024 -0.00072 0.00044 -0.00062 0.00054 0.00026 -0.00020 -0.00057 -0.00067 -0.00052 -0.00062 -0.00062 -0.00072 0.00024 0.00014 0.00019 0.00009 0.00027 0.00017 -0.00004 -0.00006 0.00005 0.00004 0.00006 0.00005 -0.00004 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00002 -0.00001 -0.00009 -0.00012 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00010 0.00036 -0.00028 0.00018 -0.00001 0.00003 -0.00002 0.00002 -0.00005 -0.00001 -0.00006 -0.00002 0.00002 -0.00002 0.00005 0.00001 0.00005 0.00001 0.00006 0.00002 3.65153 2.36884 2.37763 2.86970 2.69913 2.68528 2.60156 2.65938 1.92930 2.48338 2.89821 2.90093 2.09148 2.68070 2.68252 2.67835 2.67625 2.66977 2.07313 2.66557 2.07207 2.66723 2.06648 2.66993 2.06842 2.82302 2.67127 2.07030 2.67164 2.07059 2.67370 2.07047 2.66901 2.07072 2.07085 2.07026 2.09279 2.02375 2.16403 2.21857 2.01664 2.04791 2.03423 1.92186 1.95494 1.78528 2.05192 1.86359 1.86304 2.06148 2.14300 2.07854 2.10495 2.10063 2.07067 2.10663 2.08429 2.09225 2.10862 2.09569 2.07888 2.09686 2.08508 2.10115 2.10495 2.09167 2.08656 2.14135 2.16975 1.97209 2.17667 2.11742 1.98909 2.09323 2.09196 2.09799 2.09852 2.08902 2.09564 2.10317 2.08605 2.09397 2.10136 2.08647 2.09536 2.08794 2.09745 2.09779 2.08201 2.09997 2.10120 2.05299 2.04274 2.18741 1.30158 -1.01646 -3.00543 -1.76552 2.19962 0.21065 0.03234 -3.10970 3.09314 -0.04890 -0.03638 3.10671 -3.10009 0.04300 -0.00055 3.12946 3.12681 -0.01622 -0.00302 3.13713 -3.13851 -0.00726 1.65509 -1.46702 -2.36097 0.80011 -0.27023 2.89084 -0.55799 2.71160 -2.80964 0.45996 1.38253 -1.63106 -3.12032 0.01619 0.00253 3.13904 3.11887 -0.00803 -0.00305 -3.12996 -3.03993 0.10179 -0.02417 3.11754 3.03646 -0.10305 0.02038 -3.11912 -0.00092 -3.13890 -3.13741 0.00780 0.01195 -3.13065 -3.12976 0.01082 0.00200 -3.13762 3.12877 -0.01085 -0.00442 3.13733 3.13509 -0.00634 0.01970 -3.11161 -3.12143 0.03044 -0.00017 -3.14065 3.13779 -0.00269 0.00443 -3.14042 -3.13615 0.00219 -0.00037 3.14011 3.13924 -0.00346 -0.00816 3.13669 3.13328 -0.00506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.002749 0.000523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.255904e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 21 22 14 15 7 14 15 6 15 34 22 8 9 23 10 12 11 13 16 24 17 25 18 26 19 27 22 20 28 21 29 20 30 21 31 32 33 1.9323 1.2535 1.2582 1.5186 1.4282 1.4211 1.3768 1.4072 1.0209 1.3142 1.5337 1.5351 1.1067 1.4186 1.4195 1.4173 1.4162 1.4128 1.0971 1.4106 1.0965 1.4114 1.0935 1.4129 1.0946 1.4939 1.4136 1.0956 1.4138 1.0957 1.4149 1.0956 1.4124 1.0958 1.0959 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 6 6 15 5 4 4 4 8 8 9 7 7 10 7 7 11 8 8 16 9 9 17 8 8 18 9 9 19 2 2 4 3 3 4 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19 1 1 6 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 15 15 15 34 34 22 8 9 23 9 23 23 10 12 12 11 13 13 16 24 24 17 25 25 18 26 26 19 27 27 4 22 22 4 5 5 20 28 28 21 29 29 20 30 30 21 31 31 18 32 32 19 33 33 6 14 14 119.9066 115.9521 123.9921 127.1186 115.5391 117.3392 116.5466 110.1119 112.0079 102.2873 117.5695 106.7766 106.7468 118.1145 122.7843 119.0919 120.6 120.3624 118.6395 120.7009 119.421 119.8775 120.8157 120.0732 119.1111 120.1413 119.4672 120.386 120.6051 119.8447 119.5501 122.6952 124.313 112.9918 124.7117 121.3238 113.9643 119.9331 119.8608 120.2057 120.2362 119.6927 120.071 120.5024 119.5218 119.9757 120.3994 119.5454 120.0552 119.6301 120.1751 120.1947 119.29 120.3191 120.3907 117.6257 117.0404 125.3317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 15 15 15 7 7 15 15 7 7 14 14 15 34 6 6 34 34 5 5 4 4 9 9 23 23 4 4 8 8 23 23 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 2 2 4 4 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 14 14 14 14 15 15 15 15 6 6 15 15 15 15 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 9 23 8 9 23 2 22 2 22 3 5 3 5 22 22 3 4 3 4 1 14 10 12 10 12 10 12 11 13 11 13 11 13 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 1 6 1 6 18 32 18 32 19 33 19 33 16 32 16 32 17 33 17 74.5957 -58.2184 -172.179 -101.1415 126.0443 12.0837 1.8478 -178.1879 177.2242 -2.8115 -2.1229 178.0321 -177.6659 2.4891 -0.0233 179.3187 179.1943 -0.9548 -0.1373 179.7136 -179.8386 -0.4044 94.8622 -84.0156 -135.2434 45.8789 -15.448 165.6742 -31.9842 155.3556 -160.9913 26.3484 79.1976 -93.4626 -178.7787 0.9313 0.1416 179.8516 178.6949 -0.4631 -0.1724 -179.3303 -174.1749 5.8321 -1.3901 178.6168 173.9754 -5.9035 1.1729 -178.7059 -0.0514 -179.8446 -179.7601 0.4467 0.6863 -179.3723 -179.3206 0.6208 0.1145 -179.7714 179.2646 -0.6213 -0.2543 179.755 179.6249 -0.3658 1.1346 -178.3026 -178.829 1.7338 -0.0092 -179.9476 179.7833 -0.1551 0.2563 -179.932 -179.6849 0.1268 -0.0225 179.9159 179.8629 -0.1987 -0.4703 179.7182 179.5203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.09409999999974 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,8,9,7,22,14,15,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s7;s7;s8;s9;s8;s9;s2s4;s3s4s5;s10;s11;s12;s13;s16s18;s17s19;s1s6s14;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.248108 0.000000 5.806804 4.654521 0.000000 4.180648 2.323799 2.337230 0.000000 3.881602 4.038470 2.296551 2.425930 0.000000 2.588853 3.597268 3.540750 2.826257 1.346423 0.000000 5.503922 2.893423 2.793824 1.515404 3.796599 4.339353 0.000000 5.953011 3.255786 3.618677 2.453206 4.557260 5.009339 1.517196 0.000000 5.870237 2.964129 3.985853 2.514375 4.807841 5.151371 1.517989 2.573189 0.000000 6.975931 4.573268 3.687318 3.375296 5.023108 5.703211 2.510511 1.403464 3.706087 0.000000 5.688607 3.267440 4.272584 2.919962 4.791925 5.039565 2.533250 3.849930 1.404335 4.964316 0.000000 5.759187 2.931562 4.831361 3.184683 5.300471 5.426528 2.551491 1.401842 3.115120 2.425592 4.360764 0.000000 6.883330 3.728124 5.188345 3.755075 6.132808 6.429702 2.534223 2.938304 1.402154 3.973650 2.422260 3.130047 0.000000 2.934187 1.200801 3.645228 1.443583 2.838011 2.505229 2.578954 3.182312 3.081921 4.322518 3.282744 3.306495 4.168046 0.000000 4.606136 3.618272 1.211627 1.424135 1.442009 2.468047 2.487533 3.358668 3.630096 3.806900 3.841907 4.326120 4.919457 2.521270 0.000000 7.720800 5.401560 4.931911 4.566704 6.084252 6.656812 3.802372 2.426228 4.881779 1.397367 6.207248 2.797500 4.898713 5.292731 5.011843 0.000000 6.544825 4.179622 5.620684 4.287024 6.093054 6.230305 3.818482 4.990288 2.428909 6.122305 1.396876 5.312649 2.794995 4.441788 5.219875 7.294456 0.000000 6.642613 4.107454 5.834392 4.426921 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6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.21438 0.79542 1.17423 1.36959 1.13341 0.34456 0.52074 0.28994 0.02004 0.01810 0.01878 1.13244 0.85915 0.97431 0.84962 1.23775 1.03933 1.13570 0.35862 0.30845 0.25328 1.13244 0.85923 0.97121 0.83817 1.21159 1.11993 1.08423 0.37579 0.38488 0.23865 1.15934 0.83084 0.82788 0.75409 0.98807 1.08163 0.97540 0.21345 0.37633 0.07189 1.15920 0.83109 0.83099 0.75157 0.98293 1.13108 0.97192 0.22709 0.39493 0.16879 1.15988 0.83009 0.90708 0.72250 1.09807 0.92756 0.86114 0.20371 0.20163 -0.04102 1.17433 0.81382 0.72327 0.74003 0.74262 0.89629 0.96612 0.05285 0.05925 0.19709 1.17434 0.81391 0.75266 0.37452 0.83614 0.85309 0.92237 0.05306 0.02879 -0.28530 1.17435 0.81388 0.75399 0.39159 0.91851 0.88335 0.80360 -0.20910 -0.11489 0.12810 1.17436 0.81400 0.75335 0.54887 0.83704 0.84739 0.94456 0.14476 0.14896 0.22699 1.17432 0.81399 0.74971 0.53957 0.91238 0.92675 0.80048 0.19582 0.03019 0.23488 1.17434 0.81392 0.75327 0.54900 0.84333 0.86605 0.92515 0.15418 0.16856 0.08596 1.17434 0.81397 0.75095 0.56121 0.91475 0.93535 0.78618 0.19551 0.05887 0.20779 1.17443 0.81408 0.79331 0.13867 0.88040 0.81228 0.84129 -0.05066 0.07888 0.09235 1.17442 0.81436 0.79621 0.10926 0.83957 0.81382 0.86894 0.06721 0.14514 0.09407 1.17438 0.81411 0.75464 0.51949 0.84165 0.85645 0.92609 0.17245 0.18433 -0.00690 1.17438 0.81410 0.75523 0.52221 0.91188 0.92746 0.78317 0.10002 0.05438 0.20098 1.17437 0.81408 0.75366 0.53293 0.83418 0.84575 0.94615 0.11780 0.09199 0.17018 1.17438 0.81409 0.75532 0.52164 0.91599 0.92270 0.78386 0.11697 0.00269 0.23578 1.17439 0.81412 0.75609 0.52987 0.84232 0.85299 0.92376 0.18434 0.16272 -0.00079 1.17439 0.81413 0.75542 0.52661 0.89591 0.94102 0.78483 0.00767 0.14673 0.20151 1.17428 0.81408 0.74356 0.73064 0.87717 0.87611 0.85056 0.13883 0.23764 0.01546 0.49194 0.23367 0.51770 0.22897 0.52072 0.24415 0.50912 0.18760 0.51676 0.22108 0.51909 0.24847 0.51946 0.24977 0.51898 0.24366 0.51925 0.24954 0.51910 0.24604 0.51923 0.24673 0.47864 0.15412 -0.7492 -0.4289 1.1435 1.4328 -128.4531 -125.0622 -139.2683 2.2163 10.1696 -0.8246 2.4748 5.8657 -8.3404 2.2163 10.1696 -0.8246 -115.0168 70.7644 25.1268 -44.4032 -2.9607 28.3372 -29.7094 -4.0669 19.5137 -5.6217 -4499.2055 -3086.5847 -1523.4239 256.6176 141.5038 207.3880 -139.9433 111.0110 -45.3563 -1168.0625 -858.0054 -817.6862 -72.7902 115.6001 52.1954 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 0 346.09409999999974 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,8,9,7,22,14,15,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s7;s7;s8;s9;s8;s9;s2s4;s3s4s5;s10;s11;s12;s13;s16s18;s17s19;s1s6s14;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.154550 0.000000 6.000869 4.726173 0.000000 4.219216 2.354864 2.374587 0.000000 4.080245 4.046757 2.324691 2.371533 0.000000 2.795683 3.633947 3.617264 2.822475 1.376782 0.000000 5.482164 2.874698 2.821955 1.518629 3.753491 4.339765 0.000000 5.949053 3.264484 3.654233 2.502014 4.554167 5.052203 1.533662 0.000000 5.828174 2.986196 3.995349 2.531809 4.762970 5.156889 1.535121 2.624503 0.000000 6.938945 4.558861 3.635641 3.365033 4.933645 5.660749 2.532763 1.418567 3.784014 0.000000 5.619546 3.277710 4.296798 2.922559 4.730358 5.011762 2.565257 3.907994 1.417331 5.040292 0.000000 5.830764 3.035081 4.944413 3.328772 5.416588 5.598357 2.593237 1.419533 3.176758 2.446544 4.439011 0.000000 6.900338 3.843212 5.174934 3.815211 6.120239 6.492434 2.561262 3.021644 1.416207 4.096200 2.436922 3.222408 0.000000 2.930915 1.253533 3.679614 1.428238 2.793495 2.495930 2.551262 3.204157 3.094502 4.287929 3.272320 3.458478 4.263222 0.000000 4.746141 3.659654 1.258169 1.421058 1.407228 2.492828 2.492882 3.396376 3.629590 3.764914 3.834312 4.460158 4.935493 2.515689 0.000000 7.707780 5.423977 4.901679 4.594533 6.031135 6.650101 3.845203 2.460636 4.986751 1.412783 6.309994 2.830184 5.063562 5.302591 5.003322 0.000000 6.513466 4.266167 5.626868 4.319255 6.047983 6.234613 3.864291 5.074460 2.459030 6.227571 1.410559 5.423049 2.819046 4.495265 5.219179 7.436353 0.000000 6.724361 4.220323 5.933112 4.563077 6.428030 6.593210 3.879838 2.453447 4.538777 2.818060 5.837213 1.411446 4.382827 4.652968 5.540805 2.444932 6.773819 0.000000 7.649642 4.717512 6.323102 4.968386 7.189222 7.479486 3.861831 4.428623 2.457494 5.491531 2.815100 4.483387 1.412877 5.263213 6.075388 6.412940 2.438719 5.570976 0.000000 7.614005 5.287461 5.922274 5.089040 6.701939 7.069894 4.374972 2.842408 5.295928 2.446879 6.648291 2.453833 5.185123 5.457292 5.774546 1.413581 7.674838 1.414869 6.449746 0.000000 7.481975 4.900909 6.522788 5.178869 7.166585 7.375775 4.379442 5.292068 2.848597 6.423795 2.448852 5.447824 2.451653 5.365336 6.201608 7.487782 1.413775 6.666609 1.412379 7.596129 0.000000 1.932295 2.431966 4.069026 2.436903 2.289082 1.314185 3.861371 4.499781 4.478523 5.375035 4.388258 4.777736 5.718563 1.493923 2.813849 6.324162 5.548452 5.821104 6.653522 6.521463 6.587083 0.000000 6.264277 3.910866 2.206342 2.060703 3.795300 4.682796 1.106749 2.134684 2.135555 2.547727 2.959740 3.445473 3.062200 3.381920 2.396950 3.955666 4.212970 4.580556 4.284781 4.789178 4.758087 4.490559 0.000000 7.317058 5.120034 2.989680 3.450067 4.689630 5.643605 2.709505 2.178253 4.020903 1.097055 5.130262 3.439853 4.487441 4.624537 3.466121 2.177991 6.349221 3.915109 5.841600 3.440412 6.658263 5.586188 2.267569 0.000000 5.054199 3.268155 3.799091 2.576372 3.917929 4.186332 2.775695 4.243312 2.183729 5.290768 1.096499 4.900034 3.435479 2.915423 3.228866 6.617742 2.167238 6.306004 3.911451 7.052444 3.435660 3.733356 3.060415 5.262210 0.000000 5.324276 2.376642 5.370175 3.382975 5.550236 5.525682 2.808259 2.176724 2.946373 3.436700 4.027601 1.093533 2.970093 3.153518 4.703746 3.923665 4.869818 2.179320 4.041157 3.445688 4.881125 4.514673 3.832832 4.341674 4.541773 0.000000 7.355503 4.222873 5.407404 4.163686 6.497131 6.918652 2.764877 2.650062 2.178654 3.546465 3.432330 2.712125 1.094557 4.667514 5.255406 4.298292 3.913532 3.635971 2.172481 4.338075 3.438826 6.154773 3.231924 4.078650 4.346270 2.720388 0.000000 8.576550 6.444888 5.302945 5.409926 6.585818 7.314215 4.709044 3.450240 5.903128 2.176575 7.200665 3.925726 5.983698 6.217707 5.593887 1.095559 8.340230 3.440378 7.315300 2.180996 8.397622 7.136817 4.622434 2.504762 7.463309 5.019207 5.200707 0.000000 6.679521 4.876402 6.144317 4.946798 6.357373 6.463530 4.735847 6.037541 3.447295 7.180730 2.172891 6.407815 3.914730 5.022254 5.705924 8.429404 1.095713 7.778700 3.434407 8.694188 2.179853 5.851854 5.023604 7.236813 2.486800 5.811246 5.009225 9.321784 0.000000 6.949839 4.571891 6.928960 5.363646 7.222490 7.221321 4.762028 3.443007 5.225177 3.913698 6.456781 2.171787 4.941868 5.211973 6.432683 3.438706 7.272402 1.095646 5.969992 2.179759 7.066100 6.329498 5.557363 5.010743 6.970171 2.504507 4.212881 4.347817 8.259415 0.000000 8.561787 5.569195 7.250094 5.933997 8.205354 8.496915 4.732073 5.051575 3.445293 6.015936 3.910840 4.948126 2.173439 6.211459 7.055597 6.767705 3.434580 5.836442 1.095781 6.690745 2.178484 7.633911 5.129897 6.429382 5.007190 4.541684 2.493048 7.635654 4.344530 6.124282 0.000000 8.425196 6.239552 6.912028 6.147061 7.652490 7.983217 5.470735 3.938257 6.365122 3.441183 7.724079 3.446043 6.167481 6.451103 6.788046 2.180910 8.717176 2.182280 7.374156 1.095851 8.570337 7.445282 5.860320 4.347127 8.141389 4.350621 5.260686 2.515589 9.745819 2.513439 7.515751 0.000000 8.289159 5.840595 7.557281 6.243767 8.167293 8.330443 5.474678 6.359591 3.944121 7.480404 3.442597 6.442975 3.445584 6.361662 7.246395 8.508160 2.182366 7.609779 2.181874 8.568110 1.095538 7.526782 5.824897 7.713954 4.339384 5.825892 4.343904 9.411244 2.515853 7.931863 2.515416 9.508952 0.000000 4.832516 5.067247 2.535757 3.298891 1.020940 2.037117 4.567967 5.343025 5.614625 5.523401 5.540380 6.295470 6.970433 3.814180 2.083804 6.584649 6.830657 7.240500 8.035832 7.373942 7.983816 3.190149 4.419741 5.121898 4.677914 6.508598 7.331843 7.005000 7.076080 8.073953 9.054554 8.286204 8.969743 0.000000 0.2720034 0.1708316 0.1434936 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= 240 240 240 240 240 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 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= 12090 NPrTT= 62259 LenC2= 10978 LenP2D= 35746. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 9.02D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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= 240 240 240 240 240 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -943.339307949531 -942.794774892285 0.544533057246 -943.435474811884 -0.640699919598 -943.709343153872 -0.273868341988 -943.718734270547 -0.009391116675 -943.748942722903 -0.030208452356 -943.751794866608 -0.002852143706 -943.752059707857 -0.000264841249 -943.752111245325 -0.000051537468 -943.752114908678 -0.000003663353 -943.752115333263 -0.000000424584 -943.752115385815 -0.000000052553 -943.752115391075 -0.000000005260 -943.752115392356 -0.000000001281 -943.752115392542 -0.000000000186 -943.752115392531 0.000000000010 -943.752115393 16 9.314143144081e+02 -5.605156964060e+03 2.024484970436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719158. IVT= 201633 IEndB= 201633 NGot= 939524096 MDV= 485248284 LenX= 485248284 LenY= 485187818 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.94743819e-01 -1.68755712e-01 4.49881272e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017388766 0.009866772 -0.045645010 -0.025970975 0.037295358 -0.062908995 -0.033343675 -0.007639894 0.057656385 0.012700431 -0.003289978 0.008075382 -0.020578294 0.004533992 0.010747427 0.007554639 -0.010714294 0.018117467 -0.001324529 -0.001721625 0.011837496 0.002632803 0.003502717 0.010505972 0.003113030 -0.005489098 -0.001530665 -0.000042432 -0.000689690 0.006328031 0.003316535 -0.001040924 0.001941113 0.004535191 0.008356212 -0.011623772 -0.007113583 -0.003397032 -0.000894419 0.026393400 -0.035141794 0.063113421 0.037320673 -0.000070674 -0.041491985 -0.005733472 -0.007745454 0.005366121 0.007767591 0.004960581 0.003019911 0.000260606 0.000624036 -0.008763614 -0.007850760 0.003520232 -0.003016245 -0.007171456 -0.007145994 -0.004491715 -0.000905137 0.010278376 -0.002303464 -0.009718428 0.001413018 0.007851652 0.008093129 -0.004657777 -0.017812014 0.001070185 0.000881635 0.003955343 0.004456156 -0.002783852 0.002011068 -0.002144736 -0.001073874 0.001207031 -0.001031880 -0.001899205 -0.000384482 -0.002635927 -0.003027997 0.002406968 0.003497066 0.002788056 0.001047299 -0.000361201 0.000311500 -0.004238482 -0.003808221 0.001705606 -0.001673720 -0.003294024 -0.003074455 -0.002088334 -0.000314766 0.004976229 -0.000992102 -0.006756702 0.005589289 -0.005329068 0.063113421 0.015798929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.774078066313 -943.774100422180 -0.000022355867 -943.774100163911 0.000000258269 -943.774100490112 -0.000000326201 -943.774100528764 -0.000000038652 -943.774100537559 -0.000000008795 -943.774100537700 -0.000000000141 -943.774100537773 -0.000000000073 -943.774100537794 -0.000000000021 -943.774100538 9 9.304183128107e+02 -5.568441558820e+03 2.006709823439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=461719158. IVT= 201633 IEndB= 201633 NGot= 939524096 MDV= 485248284 LenX= 485248284 LenY= 485187818 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= 30135 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780790 -18.779558 -14.112848 -14.099359 -14.092678 -10.074955 -10.051636 -10.022074 -9.972332 -9.926847 -9.926077 -9.913917 -9.913155 -9.912842 -9.911160 -9.910209 -9.909896 -9.909246 -9.908560 -9.907540 -9.907124 -1.031757 -0.991938 -0.978835 -0.896395 -0.833389 -0.791907 -0.779072 -0.761037 -0.732728 -0.683017 -0.681291 -0.676293 -0.667809 -0.645760 -0.617578 -0.570727 -0.560824 -0.552525 -0.548887 -0.542378 -0.518731 -0.481273 -0.471109 -0.459409 -0.444788 -0.424570 -0.419962 -0.413459 -0.411899 -0.402130 -0.399361 -0.394803 -0.391569 -0.386807 -0.377210 -0.375072 -0.368184 -0.362727 -0.330224 -0.324129 -0.321360 -0.312293 -0.311779 -0.303214 -0.301849 -0.295349 -0.272715 -0.265844 -0.259360 -0.246818 -0.243051 -0.233454 -0.233178 -0.228248 -0.218871 -0.125350 -0.070709 -0.067441 -0.051231 -0.046477 -0.042233 -0.036373 0.018075 0.034702 0.045251 0.048497 0.058418 0.063532 0.081549 0.090253 0.093079 0.096075 0.105091 0.118923 0.125771 0.129941 0.132253 0.136924 0.139671 0.142496 0.150103 0.153372 0.161544 0.168097 0.177290 0.190651 0.199152 0.210329 0.219266 0.223017 0.224466 0.232969 0.233818 0.247569 0.256510 0.259671 0.265189 0.271823 0.278737 0.284917 0.289710 0.291673 0.299145 0.304751 0.322647 0.323775 0.329019 0.333700 0.345291 0.352710 0.353826 0.359257 0.363339 0.366273 0.369738 0.373103 0.382372 0.385588 0.390392 0.401614 0.403450 0.408026 0.411943 0.416166 0.421798 0.426087 0.430757 0.437048 0.447159 0.451357 0.456156 0.464654 0.470064 0.473047 0.481771 0.485118 0.495927 0.502550 0.506170 0.507336 0.532988 0.545171 0.548582 0.570602 0.578677 0.587153 0.597628 0.613899 0.620628 0.622673 0.625216 0.630733 0.656393 0.659279 0.671812 0.684058 0.700160 0.710916 0.732116 0.748449 0.758000 0.772476 0.781002 0.798052 0.805837 0.828065 0.843339 0.856684 0.884815 0.898960 0.907877 0.914930 0.922102 0.927069 0.946980 0.960921 0.968764 0.987722 1.010377 1.018856 1.030358 1.047773 1.085004 1.096534 1.109266 1.130692 1.137915 1.151993 1.191609 1.200522 1.264079 1.272980 1.282931 1.346266 1.373488 1.385147 1.411084 1.484963 1.501355 1.577315 1.689885 1.774476 7.676477 22.266460 22.330803 22.367245 22.388535 22.532971 22.548240 22.553188 22.563141 22.567832 22.632613 22.645762 22.682353 22.688887 22.717856 22.775353 22.778185 31.372781 31.445103 31.492565 41.520872 41.564381 29.117228 29.115993 22.044918 22.046627 22.044738 15.958232 15.956771 15.955301 15.956858 15.954806 15.954942 15.955951 15.955009 15.955284 15.955467 15.954697 15.955069 15.955535 15.956156 15.953768 15.954212 2.103640 2.570291 2.374205 2.201460 1.867018 1.503809 1.494393 1.032063 1.510244 1.608976 1.595081 1.637712 1.694752 1.959631 1.712417 1.537449 1.456337 1.501614 1.516178 1.515858 1.515018 1.087363 1.254355 1.214753 1.320473 1.385162 1.458935 1.866347 1.875242 1.390373 1.420824 1.951618 1.559680 1.459206 1.257850 1.315494 1.430673 1.450359 1.001153 1.128818 1.551579 1.803592 1.481316 1.430504 1.427513 1.232270 0.897245 2.027816 2.179577 2.218837 1.563810 1.159476 1.233348 1.163634 1.444251 2.072456 1.762222 2.095555 1.496891 1.392876 1.435950 1.440209 2.381991 1.448683 0.538073 0.329468 0.822888 2.082180 1.543235 1.875301 1.238767 1.237287 2.292985 1.954769 1.173667 1.182475 1.204440 1.509884 1.625923 1.495012 1.557092 1.438791 1.651904 1.420427 1.618403 1.462028 1.392661 1.276999 1.113986 1.125278 1.584685 1.967982 1.544704 1.499029 1.374566 1.359070 1.756244 1.659255 1.320190 1.465260 1.471836 1.333846 1.412563 1.739339 1.596134 1.846459 1.750460 1.607205 1.635022 1.823644 1.604617 1.719356 1.669143 1.775538 1.720575 1.707238 1.748452 1.489395 1.808190 1.671837 1.819380 1.862906 1.691152 1.861589 2.350959 2.249163 2.211163 2.129751 1.782367 1.413318 2.766515 2.213768 1.851129 2.239020 2.033121 2.067684 2.420480 2.098239 2.131384 2.575743 2.054111 1.826179 1.901387 1.957300 2.010031 2.249229 2.041441 2.892995 2.253642 2.067801 3.247151 1.997496 2.329550 1.955424 2.310856 2.274857 2.314196 2.446137 2.798870 2.432450 2.508424 2.656143 2.523032 2.725360 2.614839 2.752724 2.442924 2.600212 2.580045 2.660704 2.913272 2.795465 2.816773 2.875845 2.907974 2.829999 2.949870 2.940812 2.933133 2.960818 3.001531 3.034090 2.942585 2.901499 2.814834 2.876676 2.682367 2.743282 2.549460 2.605219 3.177509 3.017946 3.025757 3.085584 2.935995 3.576484 3.731956 3.014007 2.974021 3.600726 5.042476 5.249074 3.443311 57.404554 57.406991 57.401678 57.406014 57.406009 57.403357 57.404313 57.405499 57.390856 57.402856 57.394583 57.397410 57.398702 57.390219 57.382752 57.381117 80.091588 80.050584 80.066572 105.843225 105.841121 9.304183128107D+02 PT5765.600S Fri Mar 2 01:31:27 2018 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.100825 -0.148647 -0.216123 -0.278918 -0.449582 0.129349 -0.365670 0.476427 0.456619 -0.440280 -0.378093 -0.333768 -0.398921 0.424962 0.276994 -0.236694 -0.243798 -0.281095 -0.243425 -0.239817 -0.248211 -0.458337 0.274382 0.253326 0.235129 0.303282 0.262155 0.232439 0.230774 0.237362 0.231209 0.234860 0.234039 0.367245 0.00000 -10.07495 -10.05164 -10.02207 -9.97233 -9.92685 -9.92608 -9.91392 -9.91315 -9.91284 -9.91116 -9.91021 -9.90990 -9.90925 -9.90856 -9.90754 -9.90712 -1.03176 -0.99194 -0.97884 -0.89639 -0.83339 -0.79191 -0.77907 -0.76104 -0.73273 -0.68302 -0.68129 -0.67629 -0.66781 -0.64576 -0.61758 -0.57073 -0.56082 -0.55252 -0.54889 -0.54238 -0.51873 -0.48127 -0.47111 -0.45941 -0.44479 -0.42457 -0.41996 -0.41346 -0.41190 -0.40213 -0.39936 -0.39480 -0.39157 -0.38681 -0.37721 -0.37507 -0.36818 -0.36273 -0.33022 -0.32413 -0.32136 -0.31229 -0.31178 -0.30321 -0.30185 -0.29535 -0.27271 -0.26584 -0.25936 -0.24682 -0.24305 -0.23345 -0.23318 -0.22825 -0.21887 -0.12535 -0.07071 -0.06744 -0.05123 -0.04648 -0.04223 -0.03637 0.01808 0.03470 0.04525 0.04850 0.05842 0.06353 0.08155 0.09025 0.09308 0.09608 0.10509 0.11892 0.12577 0.12994 0.13225 0.13692 0.13967 0.14250 0.15010 0.15337 0.16154 0.16810 0.17729 0.19065 0.19915 0.21033 0.21927 0.22302 0.22447 0.23297 0.23382 0.24757 0.25651 0.25967 0.26519 0.27182 0.27874 0.28492 0.28971 0.29167 0.29915 0.30475 0.32265 0.32378 0.32902 0.33370 0.34529 0.35271 0.35383 0.35926 0.36334 0.36627 0.36974 0.37310 0.38237 0.38559 0.39039 0.40161 0.40345 0.40803 0.41194 0.41617 0.42180 0.42609 0.43076 0.43705 0.44716 0.45136 0.45616 0.46465 0.47006 0.47305 0.48177 0.48512 0.49593 0.50255 0.50617 0.50734 0.53299 0.54517 0.54858 0.57060 0.57868 0.58715 0.59763 0.61390 0.62063 0.62267 0.62522 0.63073 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-0.09246 -0.26118 -0.48292 0.24043 0.73519 -0.02731 -0.21052 -0.12176 -0.25086 0.30271 0.61420 -0.27135 -0.43182 -0.53955 0.05276 -0.05635 -0.35167 -0.11144 -0.01571 -0.30402 -0.02800 -0.00006 0.03303 0.01025 0.03128 -0.00110 0.00756 0.00442 -0.01689 -0.01569 -0.00586 0.01153 0.00159 -0.02108 0.00942 0.00834 -0.00573 -0.04036 -0.00678 -0.00633 -0.00550 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.21720 0.78557 1.22673 1.36492 1.05521 0.39591 0.52837 0.26272 0.02009 0.01747 0.01774 1.13255 0.85907 0.97817 0.87307 1.24112 1.02693 1.10080 0.37967 0.32774 0.26153 1.13253 0.85915 0.97488 0.86068 1.19007 1.12120 1.06616 0.38365 0.40146 0.26385 1.15932 0.83085 0.82772 0.74872 0.99176 1.08434 0.97359 0.20434 0.38255 0.06048 1.15919 0.83110 0.83192 0.73924 0.98192 1.13843 0.97112 0.20417 0.39522 0.18730 1.15994 0.83008 0.90711 0.76126 1.07427 0.92749 0.85559 0.19847 0.21835 -0.06269 1.17434 0.81381 0.72489 0.73307 0.73592 0.88623 0.98112 0.04227 0.05804 0.17522 1.17438 0.81395 0.75136 0.40101 0.82538 0.85032 0.91293 0.07110 0.01478 -0.26768 1.17438 0.81391 0.75286 0.42070 0.91664 0.87399 0.79397 -0.22551 -0.11440 0.14605 1.17440 0.81403 0.75310 0.56455 0.82552 0.84741 0.93805 0.14860 0.13530 0.21924 1.17436 0.81401 0.74925 0.55506 0.91173 0.92118 0.78908 0.18366 0.02286 0.23904 1.17438 0.81395 0.75445 0.56269 0.82849 0.86948 0.91643 0.14419 0.16944 0.09839 1.17437 0.81400 0.75009 0.57633 0.91365 0.92843 0.77826 0.18999 0.05271 0.22088 1.17448 0.81412 0.79363 0.17107 0.87249 0.80023 0.83447 -0.04746 0.09720 0.08444 1.17444 0.81439 0.79638 0.10535 0.83975 0.80766 0.86084 0.06833 0.15142 0.09163 1.17441 0.81413 0.75429 0.53167 0.82960 0.85964 0.91698 0.17183 0.17975 0.00239 1.17441 0.81412 0.75482 0.53442 0.91220 0.92085 0.77241 0.09522 0.05011 0.21605 1.17441 0.81411 0.75383 0.54113 0.82311 0.84697 0.93749 0.13432 0.07780 0.16073 1.17441 0.81412 0.75494 0.53290 0.91648 0.91627 0.77221 0.11013 0.00610 0.24080 1.17443 0.81415 0.75622 0.54113 0.83035 0.85553 0.91354 0.19324 0.15426 0.00373 1.17442 0.81415 0.75514 0.53840 0.89359 0.93667 0.77311 0.00321 0.14317 0.21379 1.17439 0.81411 0.74281 0.74042 0.85511 0.85352 0.83540 0.16221 0.23344 0.02907 0.50442 0.22063 0.51439 0.23411 0.51738 0.25921 0.51074 0.19813 0.51502 0.22986 0.51577 0.25479 0.51625 0.25678 0.51581 0.25244 0.51608 0.25676 0.51566 0.25289 0.51576 0.25371 0.48330 0.14553 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.108061 -0.180648 -0.253623 -0.263674 -0.439608 0.130136 -0.324920 0.452456 0.447406 -0.420200 -0.360215 -0.331894 -0.398720 0.405332 0.289818 -0.234687 -0.244608 -0.263897 -0.238372 -0.236592 -0.245640 -0.440492 0.274958 0.251498 0.223405 0.291137 0.255119 0.229438 0.226973 0.231747 0.227160 0.231449 0.230535 0.371164 0.00000 -2.16629458e-01 -1.91418725e-01 3.93550234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5506 -0.4865 1.0003 1.2412 -128.0263 -124.6302 -139.9886 2.4608 10.2792 -0.9160 2.8554 6.2515 -9.1069 2.4608 10.2792 -0.9160 -114.9941 71.5857 21.2958 -49.3444 -0.4477 23.8434 -24.9342 -6.5805 21.6461 -6.6919 -4531.1736 -3171.2901 -1588.3972 232.5402 118.7250 185.4087 -139.5543 101.2152 -56.1276 -1183.4330 -852.4693 -854.1090 -64.2569 107.5443 39.3737 0 -943.7741005 5.602E-9 1.727E-5 2.1229127,4.6478133,-6.770726,1.8295161,7.6423579,-0.6810134 C01 [X(C16H12Br1N3O2)] -0.2166295 -0.1914187 0.3935502 @ 0.000000765 -0.000005722 0.000007187 0.000000386 -0.000003052 0.000006437 -0.000022694 -0.000033219 0.000029838 -0.000031201 -0.000014880 0.000030408 0.000065315 -0.000037498 -0.000031617 -0.000050257 0.000016047 0.000014999 0.000002890 -0.000007760 0.000001229 0.000005382 0.000002576 -0.000006418 -0.000003305 -0.000003157 0.000009296 0.000001413 -0.000001240 0.000002689 0.000004322 0.000001479 0.000001030 -0.000010322 -0.000002509 -0.000000211 0.000004580 -0.000004164 -0.000001647 0.000028825 -0.000010546 -0.000003899 -0.000000216 0.000095868 -0.000068084 -0.000001539 -0.000000185 -0.000005547 -0.000000760 -0.000004616 0.000005142 0.000004946 0.000003441 -0.000000651 -0.000001865 -0.000000705 0.000004246 0.000004209 -0.000001984 -0.000000154 -0.000003401 -0.000000857 0.000005267 0.000008769 0.000011297 -0.000000453 -0.000000043 0.000001549 0.000003312 0.000000088 -0.000003696 -0.000004551 -0.000002625 0.000001886 0.000002151 0.000003125 0.000004021 -0.000000101 -0.000002324 -0.000000414 0.000001508 0.000003892 -0.000001348 -0.000004922 -0.000003160 -0.000001289 0.000003394 -0.000000458 0.000002520 0.000000654 0.000000377 -0.000001256 0.000004019 0.000001277 0.000003052 -0.000003492 -0.000002436 -0.000002001 0.000006341 -0.000003956 -0.000001637 -0.000007401 346.09409999999974 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,8,9,7,22,14,15,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s7;s7;s8;s9;s8;s9;s2s4;s3s4s5;s10;s11;s12;s13;s16s18;s17s19;s1s6s14;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000267923 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H12BrN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.09409999999974 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,8,9,7,22,14,15,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s7;s7;s8;s9;s8;s9;s2s4;s3s4s5;s10;s11;s12;s13;s16s18;s17s19;s1s6s14;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17901.inp" -scrdir="/scratch/" chk=000267923-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 000267923 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000184 0.000048 0.062267 0.016332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.478331e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.5393049264 245 571 245 76 76 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 0 346.09409999999974 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,8,9,7,22,14,15,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s7;s7;s8;s9;s8;s9;s2s4;s3s4s5;s10;s11;s12;s13;s16s18;s17s19;s1s6s14;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.154550 0.000000 6.000870 4.726173 0.000000 4.219216 2.354863 2.374587 0.000000 4.080245 4.046756 2.324691 2.371533 0.000000 2.795684 3.633947 3.617264 2.822475 1.376782 0.000000 5.482164 2.874698 2.821955 1.518629 3.753490 4.339764 0.000000 5.949052 3.264484 3.654233 2.502014 4.554167 5.052203 1.533662 0.000000 5.828174 2.986196 3.995348 2.531808 4.762970 5.156890 1.535121 2.624503 0.000000 6.938945 4.558861 3.635641 3.365033 4.933645 5.660750 2.532763 1.418567 3.784014 0.000000 5.619547 3.277711 4.296798 2.922559 4.730358 5.011763 2.565258 3.907994 1.417331 5.040292 0.000000 5.830764 3.035081 4.944414 3.328772 5.416588 5.598357 2.593237 1.419533 3.176758 2.446544 4.439011 0.000000 6.900338 3.843212 5.174934 3.815211 6.120239 6.492435 2.561263 3.021644 1.416207 4.096199 2.436922 3.222408 0.000000 2.930915 1.253532 3.679615 1.428238 2.793495 2.495930 2.551262 3.204158 3.094503 4.287929 3.272321 3.458478 4.263222 0.000000 4.746141 3.659654 1.258169 1.421058 1.407229 2.492828 2.492881 3.396375 3.629589 3.764914 3.834313 4.460157 4.935492 2.515690 0.000000 7.707780 5.423977 4.901680 4.594533 6.031135 6.650101 3.845203 2.460635 4.986750 1.412783 6.309994 2.830184 5.063562 5.302591 5.003322 0.000000 6.513466 4.266166 5.626867 4.319254 6.047982 6.234613 3.864291 5.074460 2.459030 6.227570 1.410559 5.423048 2.819046 4.495265 5.219179 7.436353 0.000000 6.724360 4.220323 5.933113 4.563077 6.428030 6.593210 3.879839 2.453447 4.538777 2.818060 5.837214 1.411446 4.382827 4.652967 5.540805 2.444933 6.773819 0.000000 7.649642 4.717512 6.323101 4.968386 7.189222 7.479487 3.861832 4.428623 2.457494 5.491530 2.815099 4.483386 1.412877 5.263213 6.075387 6.412939 2.438719 5.570976 0.000000 7.614005 5.287462 5.922275 5.089041 6.701939 7.069895 4.374973 2.842409 5.295928 2.446879 6.648292 2.453834 5.185124 5.457292 5.774546 1.413582 7.674838 1.414869 6.449746 0.000000 7.481976 4.900909 6.522788 5.178869 7.166584 7.375775 4.379443 5.292069 2.848598 6.423795 2.448851 5.447824 2.451653 5.365336 6.201608 7.487782 1.413775 6.666609 1.412380 7.596129 0.000000 1.932295 2.431966 4.069027 2.436903 2.289082 1.314185 3.861371 4.499782 4.478523 5.375035 4.388259 4.777737 5.718564 1.493923 2.813849 6.324163 5.548452 5.821104 6.653522 6.521464 6.587083 0.000000 6.264277 3.910865 2.206342 2.060703 3.795300 4.682796 1.106749 2.134684 2.135554 2.547727 2.959741 3.445473 3.062200 3.381921 2.396950 3.955666 4.212970 4.580556 4.284780 4.789178 4.758087 4.490559 0.000000 7.317058 5.120034 2.989680 3.450067 4.689630 5.643606 2.709505 2.178253 4.020902 1.097055 5.130262 3.439853 4.487441 4.624538 3.466121 2.177990 6.349221 3.915110 5.841599 3.440412 6.658263 5.586188 2.267569 0.000000 5.054199 3.268154 3.799090 2.576371 3.917928 4.186332 2.775695 4.243312 2.183730 5.290768 1.096500 4.900034 3.435479 2.915423 3.228865 6.617742 2.167238 6.306004 3.911451 7.052444 3.435660 3.733356 3.060414 5.262209 0.000000 5.324276 2.376642 5.370175 3.382975 5.550236 5.525683 2.808259 2.176725 2.946374 3.436700 4.027602 1.093534 2.970093 3.153518 4.703746 3.923666 4.869818 2.179320 4.041157 3.445689 4.881125 4.514673 3.832832 4.341674 4.541773 0.000000 7.355503 4.222873 5.407404 4.163685 6.497130 6.918652 2.764877 2.650062 2.178653 3.546465 3.432330 2.712124 1.094557 4.667514 5.255405 4.298291 3.913532 3.635972 2.172481 4.338075 3.438826 6.154773 3.231923 4.078649 4.346270 2.720388 0.000000 8.576550 6.444888 5.302945 5.409926 6.585818 7.314215 4.709045 3.450240 5.903128 2.176575 7.200666 3.925727 5.983698 6.217708 5.593886 1.095559 8.340231 3.440378 7.315299 2.180997 8.397622 7.136817 4.622434 2.504763 7.463309 5.019208 5.200707 0.000000 6.679521 4.876402 6.144317 4.946798 6.357372 6.463530 4.735847 6.037541 3.447296 7.180730 2.172890 6.407815 3.914730 5.022254 5.705924 8.429404 1.095713 7.778700 3.434408 8.694189 2.179853 5.851855 5.023604 7.236813 2.486801 5.811246 5.009225 9.321785 0.000000 6.949838 4.571892 6.928961 5.363646 7.222490 7.221322 4.762028 3.443007 5.225177 3.913698 6.456782 2.171788 4.941869 5.211973 6.432683 3.438706 7.272403 1.095646 5.969992 2.179760 7.066101 6.329499 5.557363 5.010744 6.970172 2.504508 4.212882 4.347818 8.259416 0.000000 8.561786 5.569194 7.250095 5.933997 8.205353 8.496916 4.732074 5.051576 3.445293 6.015936 3.910839 4.948126 2.173439 6.211460 7.055597 6.767705 3.434580 5.836443 1.095781 6.690746 2.178483 7.633911 5.129897 6.429382 5.007190 4.541684 2.493048 7.635655 4.344530 6.124283 0.000000 8.425195 6.239552 6.912029 6.147060 7.652489 7.983218 5.470735 3.938256 6.365122 3.441183 7.724079 3.446043 6.167481 6.451102 6.788046 2.180911 8.717176 2.182280 7.374155 1.095850 8.570337 7.445282 5.860320 4.347127 8.141389 4.350621 5.260686 2.515590 9.745819 2.513439 7.515751 0.000000 8.289159 5.840594 7.557280 6.243766 8.167292 8.330442 5.474678 6.359591 3.944121 7.480403 3.442596 6.442975 3.445584 6.361662 7.246394 8.508159 2.182366 7.609779 2.181874 8.568110 1.095537 7.526782 5.824897 7.713954 4.339384 5.825892 4.343904 9.411244 2.515852 7.931864 2.515415 9.508952 0.000000 4.832516 5.067247 2.535757 3.298891 1.020941 2.037117 4.567966 5.343025 5.614624 5.523401 5.540381 6.295470 6.970432 3.814180 2.083804 6.584649 6.830656 7.240499 8.035832 7.373942 7.983816 3.190150 4.419741 5.121898 4.677913 6.508598 7.331842 7.005000 7.076080 8.073953 9.054554 8.286204 8.969742 0.000000 C16H12BrN3O2 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 0 346.09409999999974 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,8,9,7,22,14,15,1,6,5,4,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,21.1,22.1/rA:34BrO1O1NNN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s4;s7;s7;s8;s9;s8;s9;s2s4;s3s4s5;s10;s11;s12;s13;s16s18;s17s19;s1s6s14;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2720034 0.1708316 0.1434936 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= 12090 NPrTT= 62259 LenC2= 10978 LenP2D= 35746. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 245 RedAO= T EigKep= 9.02D-04 NBF= 245 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 245 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= 240 240 240 240 240 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -943.358802584930 -942.356739823457 1.002062761473 -943.195710058056 -0.838970234599 -943.704913064485 -0.509203006429 -943.717016650941 -0.012103586456 -943.767373904886 -0.050357253945 -943.772776326139 -0.005402421253 -943.773979633172 -0.001203307033 -943.774081896824 -0.000102263652 -943.774098038909 -0.000016142085 -943.774098431158 -0.000000392249 -943.774098540737 -0.000000109579 -943.774098547763 -0.000000007026 -943.774098548963 -0.000000001201 -943.774098549352 -0.000000000388 -943.774098549371 -0.000000000019 -943.774098549361 0.000000000010 -943.774098549 17 9.304184764371e+02 -5.568441760317e+03 2.006709880404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=461719558. IVT= 202033 IEndB= 202033 NGot= 939524096 MDV= 485247884 LenX= 485247884 LenY= 485187418 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= 30135 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= 939523507 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=461527913. 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= 30135 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. 102 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 5.34D+02 1.18D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.15D+02 2.34D+00. 102 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.32D+00 1.79D-01. 102 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 9.84D-04 2.64D-03. 88 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.40D-07 7.21D-05. 22 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.94D-11 6.64D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.03D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 521 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.253 18.018 209.596 4.075 -13.914 199.918 362.514 49.006 368.838 5.084 -68.729 492.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3697.500S Fri Mar 2 01:46:59 2018 -18.78079 -18.77955 -14.11285 -14.09936 -14.09267 -10.07495 -10.05163 -10.02208 -9.97233 -9.92685 -9.92607 -9.91391 -9.91315 -9.91284 -9.91116 -9.91021 -9.90990 -9.90925 -9.90856 -9.90753 -9.90713 -1.03176 -0.99194 -0.97883 -0.89639 -0.83339 -0.79191 -0.77907 -0.76103 -0.73273 -0.68302 -0.68129 -0.67629 -0.66781 -0.64576 -0.61758 -0.57073 -0.56082 -0.55253 -0.54889 -0.54238 -0.51873 -0.48127 -0.47111 -0.45941 -0.44479 -0.42457 -0.41996 -0.41346 -0.41190 -0.40213 -0.39936 -0.39480 -0.39157 -0.38680 -0.37721 -0.37507 -0.36818 -0.36273 -0.33022 -0.32413 -0.32136 -0.31229 -0.31178 -0.30322 -0.30185 -0.29535 -0.27271 -0.26584 -0.25936 -0.24681 -0.24305 -0.23346 -0.23318 -0.22825 -0.21887 -0.12535 -0.07071 -0.06744 -0.05124 -0.04647 -0.04223 -0.03638 0.01807 0.03469 0.04523 0.04850 0.05840 0.06352 0.08155 0.09025 0.09307 0.09608 0.10511 0.11892 0.12577 0.12994 0.13225 0.13691 0.13966 0.14249 0.15010 0.15337 0.16154 0.16809 0.17728 0.19065 0.19914 0.21033 0.21926 0.22302 0.22448 0.23298 0.23383 0.24754 0.25652 0.25967 0.26519 0.27182 0.27873 0.28490 0.28976 0.29161 0.29914 0.30477 0.32262 0.32374 0.32904 0.33370 0.34531 0.35271 0.35383 0.35925 0.36335 0.36627 0.36973 0.37311 0.38240 0.38559 0.39038 0.40162 0.40346 0.40802 0.41195 0.41618 0.42179 0.42609 0.43076 0.43705 0.44717 0.45136 0.45617 0.46466 0.47007 0.47304 0.48178 0.48511 0.49593 0.50258 0.50616 0.50734 0.53298 0.54517 0.54859 0.57061 0.57868 0.58715 0.59763 0.61390 0.62063 0.62269 0.62522 0.63070 0.65641 0.65929 0.67184 0.68406 0.70014 0.71092 0.73212 0.74845 0.75799 0.77246 0.78100 0.79806 0.80585 0.82806 0.84335 0.85670 0.88485 0.89897 0.90788 0.91492 0.92208 0.92707 0.94699 0.96092 0.96877 0.98772 1.01038 1.01885 1.03033 1.04780 1.08500 1.09653 1.10927 1.13070 1.13792 1.15202 1.19161 1.20052 1.26408 1.27300 1.28293 1.34626 1.37349 1.38514 1.41109 1.48497 1.50136 1.57731 1.68990 1.77447 7.67648 22.26646 22.33081 22.36725 22.38854 22.53297 22.54824 22.55319 22.56314 22.56783 22.63261 22.64576 22.68236 22.68889 22.71786 22.77536 22.77818 31.37278 31.44511 31.49257 41.52087 41.56439 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.108051 -0.180735 -0.253625 -0.263644 -0.439588 0.130174 -0.325160 0.452528 0.447373 -0.420184 -0.360229 -0.332051 -0.398683 0.405563 0.289784 -0.234687 -0.244553 -0.263879 -0.238411 -0.236591 -0.245626 -0.440548 0.275046 0.251545 0.223397 0.291152 0.255092 0.229459 0.226966 0.231733 0.227176 0.231459 0.230528 0.371169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O O N N N C C C C C C C C C C C C C C C C 0.108051 -0.180735 -0.253625 -0.263644 -0.068420 0.130174 -0.050114 0.452528 0.447373 -0.168639 -0.136832 -0.040899 -0.143592 0.405563 0.289784 -0.005227 -0.017587 -0.032146 -0.011235 -0.005132 -0.015098 -0.440548 0.00000 -2.33421814e-01 -2.24608505e-01 3.65388207e-01 2.12253001e+02 1.80184916e+01 2.09596178e+02 4.07490903e+00 -1.39144392e+01 1.99917787e+02 -3.1655 -0.0002 0.0001 0.0006 1.6683 3.7797 19.7015 37.4684 46.1611 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 19.5932 37.4465 46.1584 48.9284 71.8540 83.0879 96.0771 128.8571 151.6765 217.7891 229.9264 234.6516 249.4464 273.7494 288.2091 299.6306 338.0242 403.9440 408.4978 412.3033 455.9046 463.7639 486.1279 544.9555 567.0591 605.2961 614.7834 617.2067 624.0820 652.0054 671.7652 700.6992 702.8088 707.0779 712.7585 739.6435 745.8783 768.8884 823.6436 852.8727 863.1408 868.3351 876.3186 927.0772 942.6327 979.4448 987.6789 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