Gaussian 09 GINC-KIMIK2020 CBGUSER 000259761 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 420.01339999999976 0 1 AuxInfo=1/0/N:18,17,14,13,12,11,10,23,22,20,8,21,6,7,16,19,9,15,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:33BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s7;s7;s6;s8;s8;s10s12;s3s5;s15;s11;s13s17;s1s16;s16;s2s20;s19;s21s22;s10;s11;s12;s13;s14;s17;s18;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2817.inp" -scrdir="/scratch/" chk=000259761.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 000259761 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 3 4 4 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 21 22 22 23 19 21 9 15 5 9 15 7 8 11 9 10 12 13 14 24 17 25 14 26 18 27 28 16 19 20 18 29 30 22 21 31 23 23 32 33 1.8966 1.9061 1.4224 1.3988 1.3582 1.3411 1.3539 1.4389 1.4213 1.4313 1.4545 1.3842 1.4303 1.4322 1.4201 1.0943 1.3721 1.0922 1.3728 1.0906 1.3714 1.0895 1.0901 1.4493 1.4136 1.4008 1.4254 1.0898 1.0892 1.3925 1.3971 1.0937 1.3989 1.4006 1.0924 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 4 7 7 8 6 6 9 6 6 12 3 3 4 7 7 14 6 6 17 8 8 14 8 8 18 10 10 12 3 3 5 15 15 19 11 11 18 13 13 17 1 1 16 16 16 21 2 2 20 19 19 23 21 21 22 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 9 15 8 11 11 9 10 10 12 13 13 4 7 7 14 24 24 17 25 25 14 26 26 18 27 27 12 28 28 5 16 16 19 20 20 18 29 29 17 30 30 16 22 22 21 31 31 20 23 23 23 32 32 22 33 33 103.3286 109.4646 107.529 118.2529 123.1157 118.6284 122.1511 120.5469 117.2979 119.8526 119.4087 120.7383 109.18 118.5955 132.1943 120.5072 120.5712 118.9213 120.7532 118.9871 120.2596 120.5743 118.6614 120.764 120.5613 118.5615 120.8771 120.2588 118.6861 121.0551 110.4976 122.0324 127.4691 115.8444 124.0242 120.1313 120.5308 120.7495 118.7196 120.1129 121.0447 118.8423 115.876 123.3387 120.7853 118.354 120.0065 121.6394 118.9953 119.2154 121.7893 119.2152 120.6266 120.1581 119.7246 120.6243 119.651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 5 5 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 6 6 13 13 6 6 12 12 7 7 24 24 6 6 25 25 8 8 26 26 8 8 27 27 3 3 5 5 15 15 20 20 15 15 19 19 11 11 29 29 1 1 16 16 16 16 31 31 2 2 20 20 19 19 32 32 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 15 15 5 9 9 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 4 7 5 16 15 3 7 3 16 9 10 9 10 12 13 12 13 17 25 17 25 3 4 3 4 14 24 14 24 14 26 14 26 18 27 18 27 12 28 12 28 18 29 18 29 10 28 10 28 17 30 17 30 19 20 19 20 1 22 1 22 21 31 21 31 13 30 13 30 23 32 23 32 2 23 2 23 22 33 22 33 21 33 21 33 -0.1021 -178.3452 0.0831 -179.5986 -0.0324 0.0863 178.004 -0.0353 179.6249 179.7974 -0.9635 -0.8413 178.3978 0.4339 -179.811 -178.9566 0.7985 -179.9634 -0.0525 -0.6044 179.3065 -36.1708 146.0692 144.5667 -33.1933 0.7957 -179.0049 -179.9293 0.2701 0.2675 -179.9231 -179.4842 0.3251 -0.4396 179.6586 179.3133 -0.5885 -0.0746 179.9157 179.7292 -0.2805 0.035 179.936 -179.8748 0.0263 -0.459 179.5509 179.7356 -0.2544 -0.1363 -179.9898 179.7633 -0.0903 178.8898 -1.1582 -0.7346 179.2173 0.1631 -179.8911 -179.7908 0.155 179.8745 -0.2638 -0.1755 179.6862 0.3434 -179.7999 -179.5596 0.2971 179.9036 -0.0737 -0.038 179.9847 -179.9148 0.0857 0.2258 -179.7737 -179.9703 -0.0089 0.0292 179.9906 -0.0531 179.9852 179.9243 -0.0375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 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= 12246 NPrTT= 62611 LenC2= 10618 LenP2D= 34044. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 252 RedAO= T EigKep= 4.03D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00207 0.01674 0.01712 0.01719 0.01739 0.01794 0.01820 0.01825 0.01910 0.01942 0.01972 0.01986 0.02004 0.02047 0.02070 0.02086 0.02091 0.02100 0.02103 0.02107 0.02117 0.02124 0.02127 0.02143 0.02175 0.02237 0.02278 0.04764 0.05180 0.15148 0.15676 0.15974 0.16000 0.16000 0.16001 0.16004 0.16005 0.16017 0.16055 0.18148 0.18247 0.18526 0.21860 0.22080 0.22225 0.22493 0.22758 0.23637 0.23704 0.24451 0.24629 0.24861 0.24978 0.25044 0.25180 0.28673 0.31573 0.33993 0.34259 0.34347 0.34463 0.34484 0.34581 0.34761 0.34814 0.34844 0.34890 0.34985 0.35183 0.37169 0.37976 0.38824 0.39531 0.39842 0.40538 0.41332 0.41829 0.41956 0.42860 0.43262 0.44148 0.45612 0.45860 0.46546 0.47346 0.48588 0.48710 0.49844 0.52477 0.54391 0.58881 0.76258 RFO step: Lambda=-3.74454797D-09. 1 2 0.00049669 0.00000010 0.00000006 0.00000000 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.68098 3.70117 2.67514 2.70215 2.69670 2.54637 2.52936 2.74456 2.74819 2.71381 2.76418 2.66899 2.70605 2.71115 2.68183 2.06768 2.64150 2.06052 2.63914 2.07181 2.63481 2.07196 2.06823 2.76162 2.69611 2.70074 2.69967 2.07044 2.06943 2.66827 2.64785 2.06339 2.66483 2.66543 2.06599 2.06559 1.80370 1.87709 1.87344 2.05574 2.17265 2.05474 2.18155 2.09393 2.00771 2.09754 2.08889 2.09674 1.93423 2.14318 2.20558 2.11853 2.06478 2.09986 2.11463 2.08530 2.08325 2.10724 2.07227 2.10367 2.11222 2.06781 2.10315 2.09327 2.08474 2.10516 1.93632 2.03906 2.30758 2.17813 2.04717 2.05787 2.10988 2.08667 2.08663 2.08591 2.10354 2.09372 2.15207 2.02837 2.10267 2.10656 2.07164 2.10494 2.07922 2.08645 2.11751 2.11343 2.08457 2.08518 2.06832 2.11531 2.09955 0.00226 -3.11922 0.00017 3.12184 0.00373 -0.00372 3.11687 -0.00236 -3.11995 3.12746 -0.01630 -0.02644 3.11299 0.00922 -3.13856 -3.12092 0.01449 -3.13985 -0.00264 -0.01056 3.12665 -0.18478 2.98016 2.95888 -0.15936 0.01068 -3.13661 -3.13287 0.00303 0.00387 -3.13966 -3.13151 0.00815 -0.00725 3.13819 3.12816 -0.00958 0.00274 3.13751 -3.13304 0.00173 -0.00088 3.13861 -3.13810 0.00139 -0.01003 3.13846 3.13352 -0.00116 -0.00439 -3.14058 3.13327 -0.00292 2.96939 -0.17500 -0.19732 2.94147 -0.01792 3.13651 3.12648 -0.00228 -3.13950 -0.00874 -0.00050 3.13025 0.00860 -3.13837 -3.13089 0.00533 -3.12711 0.01124 0.00253 3.14088 -3.14082 0.00312 0.01182 -3.12742 3.14107 0.00034 -0.00288 3.13958 0.00005 3.14079 -3.13830 0.00244 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -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 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0.00004 0.00000 0.00005 -0.00001 0.00005 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00018 0.00013 0.00012 0.00007 -0.00008 0.00000 -0.00002 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00007 0.00005 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00018 -0.00020 -0.00024 -0.00025 -0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00002 -0.00004 0.00003 -0.00005 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00002 -0.00002 -0.00002 0.00000 0.00005 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00030 -0.00030 -0.00031 -0.00031 -0.00005 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00035 -0.00035 -0.00041 -0.00041 -0.00005 0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00005 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 3.68101 3.70119 2.67510 2.70218 2.69664 2.54641 2.52936 2.74456 2.74821 2.71380 2.76416 2.66901 2.70604 2.71114 2.68182 2.06768 2.64151 2.06053 2.63916 2.07181 2.63482 2.07196 2.06823 2.76159 2.69609 2.70076 2.69967 2.07044 2.06943 2.66827 2.64784 2.06339 2.66484 2.66544 2.06599 2.06559 1.80368 1.87709 1.87344 2.05574 2.17264 2.05474 2.18154 2.09393 2.00771 2.09753 2.08888 2.09676 1.93423 2.14320 2.20555 2.11852 2.06475 2.09989 2.11463 2.08531 2.08324 2.10725 2.07228 2.10366 2.11223 2.06782 2.10314 2.09328 2.08475 2.10514 1.93632 2.03904 2.30760 2.17814 2.04718 2.05787 2.10988 2.08665 2.08665 2.08591 2.10352 2.09374 2.15205 2.02837 2.10269 2.10654 2.07164 2.10495 2.07921 2.08644 2.11753 2.11342 2.08457 2.08519 2.06831 2.11532 2.09956 0.00228 -3.11920 0.00016 3.12179 0.00375 -0.00375 3.11685 -0.00236 -3.11990 3.12748 -0.01627 -0.02646 3.11298 0.00920 -3.13857 -3.12090 0.01451 -3.13981 -0.00262 -0.01056 3.12664 -0.18508 2.97986 2.95857 -0.15967 0.01063 -3.13659 -3.13291 0.00305 0.00389 -3.13964 -3.13149 0.00816 -0.00727 3.13818 3.12815 -0.00959 0.00280 3.13754 -3.13305 0.00169 -0.00090 3.13858 -3.13810 0.00139 -0.01008 3.13845 3.13350 -0.00116 -0.00440 -3.14057 3.13326 -0.00291 2.96904 -0.17535 -0.19773 2.94106 -0.01797 3.13652 3.12644 -0.00226 -3.13950 -0.00876 -0.00051 3.13024 0.00862 -3.13836 -3.13086 0.00534 -3.12706 0.01128 0.00252 3.14085 -3.14080 0.00313 0.01184 -3.12741 3.14106 0.00034 -0.00288 3.13958 0.00006 3.14079 -3.13828 0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003054 0.000497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.146152e-09 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 3 4 4 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 21 22 22 23 19 21 9 15 5 9 15 7 8 11 9 10 12 13 14 24 17 25 14 26 18 27 28 16 19 20 18 29 30 22 21 31 23 23 32 33 1.9479 1.9586 1.4156 1.4299 1.427 1.3475 1.3385 1.4524 1.4543 1.4361 1.4627 1.4124 1.432 1.4347 1.4192 1.0942 1.3978 1.0904 1.3966 1.0964 1.3943 1.0964 1.0945 1.4614 1.4267 1.4292 1.4286 1.0956 1.0951 1.412 1.4012 1.0919 1.4102 1.4105 1.0933 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 4 7 7 8 6 6 9 6 6 12 3 3 4 7 7 14 6 6 17 8 8 14 8 8 18 10 10 12 3 3 5 15 15 19 11 11 18 13 13 17 1 1 16 16 16 21 2 2 20 19 19 23 21 21 22 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 9 15 8 11 11 9 10 10 12 13 13 4 7 7 14 24 24 17 25 25 14 26 26 18 27 27 12 28 28 5 16 16 19 20 20 18 29 29 17 30 30 16 22 22 21 31 31 20 23 23 23 32 32 22 33 33 103.3443 107.5493 107.3401 117.7851 124.4835 117.7278 124.9935 119.9731 115.0333 120.1801 119.6844 120.1346 110.8231 122.7953 126.3703 121.383 118.3029 120.3133 121.1592 119.4789 119.3614 120.736 118.7324 120.5315 121.0216 118.4766 120.5014 119.9357 119.4465 120.6166 110.9428 116.8296 132.2148 124.7978 117.2945 117.9075 120.8874 119.5575 119.555 119.5138 120.524 119.9615 123.3048 116.2173 120.4741 120.6967 118.6962 120.6041 119.1306 119.5446 121.3247 121.0905 119.437 119.4722 118.5061 121.1985 120.2953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 5 5 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 6 6 13 13 6 6 12 12 7 7 24 24 6 6 25 25 8 8 26 26 8 8 27 27 3 3 5 5 15 15 20 20 15 15 19 19 11 11 29 29 1 1 16 16 16 16 31 31 2 2 20 20 19 19 32 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 15 15 5 9 9 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 4 7 5 16 15 3 7 3 16 9 10 9 10 12 13 12 13 17 25 17 25 3 4 3 4 14 24 14 24 14 26 14 26 18 27 18 27 12 28 12 28 18 29 18 29 10 28 10 28 17 30 17 30 19 20 19 20 1 22 1 22 21 31 21 31 13 30 13 30 23 32 23 32 2 23 2 23 22 33 22 33 21 33 21 0.1295 -178.718 0.0099 178.8684 0.2139 -0.2133 178.5836 -0.1352 -178.7599 179.1902 -0.934 -1.5149 178.3609 0.5281 -179.8261 -178.8153 0.8305 -179.9001 -0.1513 -0.6048 179.1441 -10.5871 170.7507 169.5316 -9.1306 0.6122 -179.7143 -179.5001 0.1734 0.2217 -179.889 -179.4225 0.4668 -0.4155 179.8051 179.2305 -0.5489 0.157 179.766 -179.51 0.0989 -0.0505 179.8289 -179.7996 0.0797 -0.5749 179.8208 179.5377 -0.0666 -0.2517 -179.942 179.5233 -0.167 170.1336 -10.0265 -11.3058 168.534 -1.0267 179.7086 179.1343 -0.1304 -179.8799 -0.501 -0.0287 179.3502 0.4926 -179.8154 -179.3868 0.3053 -179.17 0.6442 0.145 179.9592 -179.9556 0.1789 0.6774 -179.1881 179.9702 0.0195 -0.1649 179.8844 0.003 179.9541 -179.8111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 420.01339999999976 AuxInfo=1/0/N:18,17,14,13,12,11,10,23,22,20,8,21,6,7,16,19,9,15,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:33BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s7;s7;s6;s8;s8;s10s12;s3s5;s15;s11;s13s17;s1s16;s16;s2s20;s19;s21s22;s10;s11;s12;s13;s14;s17;s18;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.573477 0.000000 4.271048 5.627771 0.000000 3.683259 7.523382 2.252798 0.000000 2.404792 6.635331 2.261843 1.358180 0.000000 6.992359 7.805407 3.000525 3.770942 4.673255 0.000000 6.035962 7.914234 2.473692 2.556216 3.638020 1.438884 0.000000 8.354922 8.971666 4.382180 4.970053 5.995678 1.421317 2.454932 0.000000 4.589439 7.047040 1.422395 1.341079 2.203868 2.532460 1.454490 3.807185 0.000000 6.691495 9.115219 3.639991 3.065140 4.324925 2.451719 1.384198 2.815906 2.424502 0.000000 6.873816 6.828235 2.854813 4.221660 4.784114 1.431317 2.523765 2.453210 2.995099 3.777205 0.000000 8.830162 10.064472 5.135392 5.236319 6.425846 2.467715 2.814525 1.430271 4.267378 2.421950 3.765714 0.000000 9.412585 9.234219 5.321051 6.209300 7.126508 2.463857 3.768013 1.432233 4.995365 4.248130 2.810444 2.488170 0.000000 8.109028 10.127743 4.845257 4.467166 5.734197 2.836494 2.434822 2.434675 3.743670 1.420078 4.266927 1.372782 3.742341 0.000000 2.901092 5.373374 1.398825 2.187513 1.353854 4.318289 3.594072 5.710817 2.212986 4.578930 4.123751 6.375367 6.679350 5.913381 0.000000 2.816976 4.162705 2.491559 3.601926 2.514116 5.441280 4.916526 6.836796 3.612985 5.961292 4.965372 7.625383 7.649835 7.258382 1.449325 0.000000 8.095107 7.186403 4.126289 5.584311 6.104866 2.437131 3.769010 2.814759 4.366709 4.888492 1.372058 4.244965 2.423614 5.080553 5.357550 6.018424 0.000000 9.302196 8.439352 5.221834 6.460053 7.172713 2.828048 4.266152 2.435043 5.215255 5.083690 2.429254 3.740569 1.371401 4.869383 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10.172914 11.276617 11.315527 4.343364 5.621812 0.000000 11.194978 9.720630 6.505768 7.174442 8.259635 3.482850 4.668906 2.181861 6.023925 4.883906 3.929471 2.690439 1.096434 4.083132 7.907085 8.866386 3.440011 2.167495 10.260615 8.552436 9.673480 11.206135 10.957943 5.960904 5.019683 2.433494 0.000000 9.445733 10.915890 5.905800 4.898951 6.318236 3.971739 3.451257 3.454620 4.602312 2.176930 5.405865 2.169137 4.651155 1.094459 6.786677 8.194851 6.200199 5.892726 9.314739 8.636913 10.025467 10.618868 10.954941 2.509484 6.053175 2.510936 4.783076 0.000000 8.979231 5.767408 4.608982 6.478672 6.861520 3.456952 4.711988 3.933073 5.161056 5.928803 2.159919 5.364855 3.427399 6.204862 5.888408 6.190141 1.095627 2.187563 7.525037 5.368073 6.118833 8.066530 7.462782 6.855121 2.472921 5.962326 4.342125 7.279864 0.000000 11.013208 8.180081 6.346605 7.729475 8.477542 3.969259 5.420136 3.457807 6.411427 6.205093 3.444999 4.648989 2.166618 5.891880 7.754226 8.346205 2.191525 1.095093 9.735309 7.679339 8.542849 10.419724 9.897508 7.281913 4.336253 4.781936 2.506984 6.812225 2.515952 0.000000 5.154283 3.010946 2.350685 4.496087 3.965249 4.585026 4.599317 5.948814 3.741854 5.920379 3.715170 7.015034 6.471211 7.006054 2.645671 2.175631 4.522221 5.885306 3.434071 1.091899 2.171028 3.903954 3.440272 6.255296 2.699541 8.016103 7.553910 7.999776 4.364435 6.634731 0.000000 2.920269 5.092188 5.904198 6.679159 5.289655 8.931988 8.348448 10.385269 6.952988 9.332811 8.368609 11.169226 11.169740 10.703393 4.723405 3.450254 9.330501 10.710467 2.169402 3.905379 3.416454 1.093276 2.168433 9.124608 7.302366 12.256224 12.256265 11.482278 9.133829 11.494069 4.997227 0.000000 5.040225 3.040972 6.140834 7.630899 6.431104 8.858208 8.656908 10.258938 7.463581 9.861273 7.965510 11.280866 10.758229 11.106565 5.416091 3.957043 8.618927 10.033487 3.446276 3.444011 2.186381 2.177096 1.093062 9.914813 6.897910 12.313135 11.845583 12.022575 8.168804 10.639054 4.347526 2.499796 0.000000 0.1992590 0.1013526 0.0680383 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= 243 243 243 243 243 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12246 NPrTT= 62611 LenC2= 10595 LenP2D= 33896. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 252 RedAO= T EigKep= 3.91D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 244 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -901.894519707836 -901.913437024712 -0.018917316876 -902.087154590225 -0.173717565513 -901.472222580233 0.614932009992 -902.093044203489 -0.620821623256 -902.160724462310 -0.067680258821 -902.162215348907 -0.001490886597 -902.162321703907 -0.000106355000 -902.162343416708 -0.000021712801 -902.162345919707 -0.000002502999 -902.162346137266 -0.000000217558 -902.162346159553 -0.000000022288 -902.162346162118 -0.000000002565 -902.162346162329 -0.000000000211 -902.162346162347 -0.000000000017 -902.162346162349 -0.000000000002 -902.162346162 16 8.812279742805e+02 -5.343188813724e+03 1.932326461824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428545. IVT= 212152 IEndB= 212152 NGot= 939524096 MDV= 431192564 LenX= 431192564 LenY= 431128619 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.80270969e-01 -1.04545377e+00 9.79457565e-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 31 32 33 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.070470270 0.028645550 -0.011835468 0.000810698 -0.019701132 0.000981174 0.002245769 -0.007767558 0.000747038 -0.050873819 0.015676646 0.006664726 -0.010737069 -0.020029085 0.004093746 0.012782817 -0.001665807 -0.002905012 0.011513112 -0.000968279 -0.006167564 -0.015470158 -0.002660556 0.003317857 0.002046853 -0.005830546 0.000609921 -0.007737747 0.014411350 0.008632741 0.012528175 0.012041714 0.002738549 -0.008676601 -0.012725511 -0.005666211 -0.007361775 0.011157473 0.009198652 0.005879674 0.015241070 0.007266504 -0.000539987 -0.004362908 0.000620338 -0.010600129 0.014015647 0.000602515 -0.007574091 -0.013508434 -0.007212654 0.005226465 -0.013372829 -0.009643563 -0.004883431 0.002787087 0.000623461 -0.006703142 -0.008574974 0.001300002 -0.004694830 0.002744318 0.000529205 0.010009531 0.004527724 -0.001722187 0.011768754 -0.003097843 -0.001525254 0.002262455 -0.001014512 -0.000789173 -0.001662084 -0.001706275 -0.000695422 -0.003720238 -0.000592120 0.000771791 -0.004467151 -0.000326230 0.000885415 -0.002108187 0.001630540 0.001883880 0.002650753 -0.001886206 -0.002241660 -0.002991401 -0.003034990 -0.001097960 0.000492114 -0.000154868 0.000048725 0.000061344 0.000745097 -0.000049500 0.000053057 -0.000643554 0.000035389 0.070470270 0.011639053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.210386332268 -902.210477541743 -0.000091209475 -902.210477550557 -0.000000008814 -902.210477775421 -0.000000224864 -902.210477855401 -0.000000079980 -902.210477858208 -0.000000002807 -902.210477858229 -0.000000000020 -902.210477858382 -0.000000000154 -902.210477858359 0.000000000024 -902.210477858 9 8.801477589856e+02 -5.300547603330e+03 1.911582419376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428545. IVT= 212152 IEndB= 212152 NGot= 939524096 MDV= 431192564 LenX= 431192564 LenY= 431128619 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.864222 -14.048280 -14.042807 -10.018439 -10.016938 -9.989285 -9.986015 -9.973019 -9.949946 -9.948462 -9.947649 -9.945998 -9.941365 -9.934665 -9.926950 -9.926143 -9.923416 -9.921390 -9.921196 -9.920662 -9.916811 -1.074292 -0.916490 -0.839295 -0.818886 -0.796966 -0.783437 -0.761781 -0.750346 -0.731117 -0.717174 -0.689246 -0.681471 -0.672474 -0.625923 -0.613875 -0.585423 -0.573514 -0.569359 -0.545811 -0.539526 -0.492871 -0.485409 -0.474822 -0.460962 -0.454917 -0.454469 -0.447706 -0.440426 -0.418320 -0.411620 -0.399691 -0.394943 -0.390793 -0.385119 -0.382184 -0.367536 -0.366805 -0.360437 -0.347210 -0.341548 -0.324193 -0.317490 -0.314226 -0.311090 -0.308084 -0.297961 -0.283668 -0.274055 -0.270899 -0.268104 -0.256013 -0.245197 -0.239435 -0.231206 -0.228315 -0.206541 -0.116543 -0.093042 -0.073648 -0.063586 -0.057564 -0.056339 -0.052808 -0.017416 0.001638 0.025183 0.037926 0.040504 0.042346 0.049100 0.051852 0.056160 0.062860 0.065315 0.082023 0.094897 0.098608 0.108082 0.114548 0.123586 0.130820 0.131995 0.136358 0.147933 0.151886 0.161283 0.165168 0.178778 0.182468 0.188270 0.193463 0.207976 0.208974 0.213921 0.223032 0.234999 0.237845 0.243211 0.245637 0.249053 0.261151 0.273495 0.276623 0.279599 0.285104 0.289240 0.295844 0.303607 0.307816 0.321210 0.323124 0.326226 0.333581 0.340109 0.343133 0.344657 0.346278 0.351430 0.355526 0.358319 0.361675 0.368854 0.371554 0.372991 0.378517 0.380288 0.383089 0.385040 0.389673 0.394023 0.396719 0.401266 0.406160 0.412873 0.415739 0.419460 0.429659 0.436406 0.445997 0.451525 0.454838 0.457972 0.464219 0.465890 0.475210 0.482953 0.490277 0.506910 0.519560 0.529077 0.545245 0.547349 0.561751 0.568608 0.574016 0.578160 0.583791 0.595439 0.608946 0.612747 0.620246 0.630995 0.645966 0.650647 0.678358 0.688959 0.707370 0.708063 0.720138 0.746005 0.765537 0.784343 0.801052 0.807582 0.826366 0.862610 0.886385 0.899894 0.926686 0.930464 0.946458 0.956639 0.964439 0.976690 0.983444 0.990865 1.008766 1.032625 1.048151 1.073538 1.089423 1.114528 1.136803 1.143558 1.173004 1.179894 1.203540 1.210147 1.239280 1.297662 1.308988 1.338263 1.383573 1.415494 1.445606 1.468009 1.527042 1.759887 7.560801 8.214812 22.236295 22.320346 22.461634 22.463380 22.515726 22.527643 22.562454 22.585742 22.597357 22.605337 22.649804 22.654810 22.672958 22.683827 22.721799 22.747856 22.757959 22.776832 31.472107 31.538780 41.498286 29.114570 22.046150 22.046320 15.952656 15.952607 15.956610 15.956710 15.953936 15.953398 15.953070 15.954740 15.954577 15.953865 15.953440 15.954025 15.953898 15.955049 15.953994 15.955222 15.955773 15.953647 2.292201 2.371240 1.451787 1.539890 1.577283 1.079749 1.514879 0.812399 1.599206 1.743083 1.646726 1.419023 1.666207 1.769469 1.659185 1.535196 1.507934 1.483389 1.772866 1.670037 1.298885 1.287279 1.463811 1.313313 1.417784 1.326205 1.434100 1.511336 1.369984 1.413946 1.660068 1.078253 1.426701 1.571572 0.994621 1.329363 0.969160 1.386843 1.382330 1.250313 1.029721 1.654474 1.520141 1.248188 1.527527 1.089233 1.616593 1.144374 0.785985 0.808974 1.344858 1.297613 1.180817 1.800683 1.299084 1.343742 1.643864 1.617421 1.441008 1.456968 1.442837 1.470864 1.641441 1.860718 1.744795 0.518775 1.101463 1.316849 0.629606 0.400219 0.585504 1.425358 1.214578 1.711249 1.671365 1.254897 1.262721 1.222992 1.245592 1.788283 1.316357 1.258044 1.113607 1.477017 1.525307 1.297807 2.074304 1.426225 1.458515 1.619929 1.581128 1.201538 1.316847 1.149204 1.178740 1.288459 1.298060 1.296037 1.358452 1.640121 1.315464 1.761545 1.367208 1.379286 1.317909 1.679083 1.360061 1.427425 2.141040 1.911426 1.664839 1.483460 1.498102 1.491277 1.792761 1.600946 1.668842 1.813258 1.920459 1.466990 1.768800 1.666854 1.587178 1.774227 1.792771 1.835094 2.059503 1.810392 1.783552 2.056116 1.568393 1.855001 1.845581 1.864026 2.206278 2.576210 1.489475 1.815518 1.279127 1.983854 1.746806 1.350412 1.948751 2.105750 1.577836 1.646893 1.569938 2.435810 1.959128 1.551073 2.038318 2.279603 1.834636 1.901091 2.522059 2.404487 3.169979 2.658791 1.974937 2.029090 2.491146 3.376220 2.028009 1.871509 2.169704 2.530417 2.327389 2.598370 2.321518 2.212819 2.229644 1.967349 2.087701 2.254733 2.379387 2.647436 2.869691 2.778095 2.979641 2.759328 2.883456 2.884664 2.826000 2.852732 2.871999 2.908109 2.716775 2.896037 2.947835 3.025037 2.931741 2.676640 2.657096 2.947695 2.681759 3.039616 3.114842 3.120992 2.754051 2.772680 2.788555 3.929091 2.921208 3.047724 2.921297 2.913402 4.088234 5.498474 3.390462 3.588819 57.406536 57.407092 57.405417 57.404547 57.408083 57.402823 57.399220 57.398525 57.408479 57.402885 57.398865 57.392948 57.398324 57.402557 57.397184 57.382636 57.387113 57.375647 80.088979 80.043027 105.842828 8.801477589856D+02 PT7501.600S 2018-02-20T17:48:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br Br O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.153765 0.036295 -0.267091 -0.109966 -0.169752 0.188052 0.251335 0.388777 0.059618 -0.400354 -0.336833 -0.439688 -0.439184 -0.237032 0.175861 0.444117 -0.267291 -0.241633 -0.410164 -0.311606 -0.221758 -0.202006 -0.180611 0.268406 0.262640 0.246595 0.243778 0.239589 0.235990 0.235734 0.280515 0.263630 0.260269 0.00000 -9.98928 -9.98602 -9.97302 -9.94995 -9.94846 -9.94765 -9.94600 -9.94137 -9.93467 -9.92695 -9.92614 -9.92342 -9.92139 -9.92120 -9.92066 -9.91681 -1.07429 -0.91649 -0.83930 -0.81889 -0.79697 -0.78344 -0.76178 -0.75035 -0.73112 -0.71717 -0.68925 -0.68147 -0.67247 -0.62592 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0.01913 0.00901 0.00703 -0.00760 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.21633 0.79089 1.36977 0.93057 1.35138 0.49735 0.17358 0.53333 0.02799 0.00845 0.01951 1.21488 0.78817 1.36989 0.93226 1.35580 0.53268 0.17607 0.54872 0.02659 0.00912 0.01924 1.13244 0.85915 0.95718 0.91522 0.99796 1.19328 1.21769 0.19183 0.38014 0.45397 1.16010 0.82987 0.91305 0.83524 0.83583 1.07779 0.90182 0.04270 0.25406 0.29270 1.16013 0.82980 0.91857 0.83025 0.91580 1.02485 0.86680 0.10714 0.17080 0.26355 1.17435 0.81374 0.74971 0.49920 0.90895 0.88485 0.80584 -0.16535 -0.02794 0.14121 1.17428 0.81380 0.74701 0.48788 0.87131 0.91346 0.83875 -0.06313 -0.11311 0.14695 1.17435 0.81381 0.75430 0.45145 0.90798 0.89687 0.80173 -0.33410 -0.01889 0.15122 1.17451 0.81366 0.79144 0.34578 0.89750 0.78972 0.82003 -0.08778 0.11022 0.21551 1.17439 0.81397 0.75545 0.57695 0.92559 0.90753 0.77244 0.06462 0.17069 0.19883 1.17436 0.81395 0.75207 0.56411 0.95546 0.87871 0.78586 0.19775 0.05492 0.18958 1.17440 0.81397 0.75628 0.56453 0.93930 0.89003 0.77523 0.18122 0.14182 0.21144 1.17438 0.81398 0.75261 0.56882 0.93647 0.88463 0.79083 0.18196 0.11956 0.21765 1.17438 0.81412 0.75226 0.53897 0.91712 0.90582 0.79383 0.01524 0.10926 0.22168 1.17448 0.81373 0.78930 0.32051 0.81012 0.84899 0.85835 -0.02454 0.09313 0.19921 1.17430 0.81386 0.75099 0.46020 0.89227 0.90771 0.82202 -0.17580 -0.25903 0.19257 1.17442 0.81409 0.75467 0.54008 0.91323 0.90078 0.78816 0.00610 0.13306 0.22097 1.17441 0.81413 0.75435 0.54169 0.91300 0.90494 0.78933 0.01347 0.13816 0.20208 1.17448 0.81389 0.73771 0.75770 0.92738 0.78547 0.81660 0.12938 -0.02009 0.26427 1.17435 0.81390 0.75211 0.56960 0.95078 0.89534 0.77423 0.13756 -0.00221 0.20798 1.17450 0.81398 0.74389 0.68594 0.94268 0.76836 0.82221 0.03128 -0.02909 0.26008 1.17440 0.81405 0.75741 0.51323 0.93608 0.90714 0.76927 0.12760 -0.03789 0.21043 1.17440 0.81407 0.75840 0.52327 0.92380 0.91784 0.76833 0.08778 0.01762 0.21455 0.51054 0.20545 0.51499 0.21169 0.51511 0.24001 0.51553 0.24301 0.51493 0.24646 0.51541 0.25204 0.51551 0.25070 0.50939 0.21058 0.51080 0.22839 0.51065 0.22691 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 Br Br O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.080850 0.026590 -0.298857 -0.143159 -0.087689 0.215437 0.182790 0.401290 0.129416 -0.360462 -0.366779 -0.448217 -0.440919 -0.242680 0.116712 0.420909 -0.245559 -0.245543 -0.386788 -0.273634 -0.213821 -0.171724 -0.200065 0.284006 0.273316 0.244889 0.241457 0.238605 0.232547 0.233791 0.280034 0.260813 0.262443 0.00000 -7.03971540e-01 -1.17302195e+00 -3.13212575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7893 -2.9815 -0.7961 3.5672 -116.4462 -156.0604 -154.0650 -3.6272 -6.3354 2.7230 25.7443 -13.8699 -11.8745 -3.6272 -6.3354 2.7230 -228.8659 -6.6832 -19.0268 -120.1364 -4.4952 -7.2508 -80.8059 11.7022 -21.3360 -24.4180 -9563.6771 -3833.5434 -566.2480 57.4865 109.2096 153.2185 -391.3257 371.7276 -450.1547 -2416.9223 -2035.7652 -740.9801 -37.8257 106.3723 17.5776 0 -902.2104779 5.834E-9 7.759E-6 19.140284,-10.3119007,-8.8283833,-2.6967286,-4.710231,2.0245074 C01 [X(C18H10Br2N2O1)] -0.7039715 -1.173022 -0.3132126 @ 0.000000132 0.000004499 -0.000001172 0.000000653 -0.000002221 0.000000530 -0.000022548 0.000002720 0.000000003 0.000023459 0.000015837 -0.000000815 -0.000022860 0.000001821 0.000001944 0.000011209 -0.000000904 0.000000142 0.000005080 0.000000701 -0.000005675 -0.000014315 -0.000001179 -0.000000171 0.000004648 -0.000035346 -0.000007610 -0.000010963 0.000003547 0.000008679 0.000000261 0.000007275 0.000005234 0.000001118 -0.000009862 -0.000003378 0.000001482 0.000005647 0.000002882 0.000009941 0.000005944 -0.000002033 0.000019901 0.000008346 0.000000756 -0.000003358 0.000017993 0.000001200 -0.000007497 -0.000005979 -0.000001225 0.000008365 -0.000005045 -0.000001240 -0.000009360 -0.000011135 0.000001448 0.000001570 -0.000016370 -0.000001869 -0.000006403 0.000011978 0.000003045 0.000003844 0.000001918 -0.000001070 0.000005781 0.000000139 -0.000000090 0.000002255 -0.000000605 -0.000002660 0.000000996 -0.000001341 -0.000000355 -0.000000417 0.000000623 0.000000944 -0.000000151 -0.000002522 0.000000171 -0.000002754 -0.000001424 -0.000001392 0.000002448 0.000000471 0.000000862 -0.000001384 -0.000000337 0.000001693 0.000000396 0.000001900 0.000001074 -0.000001009 0.000002085 -0.000000324 -0.000000519 0.000000827 0.000000471 420.01339999999976 AuxInfo=1/0/N:18,17,14,13,12,11,10,23,22,20,8,21,6,7,16,19,9,15,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:33BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s7;s7;s6;s8;s8;s10s12;s3s5;s15;s11;s13s17;s1s16;s16;s2s20;s19;s21s22;s10;s11;s12;s13;s14;s17;s18;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000259761 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H10Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 420.01339999999976 0 1 AuxInfo=1/0/N:18,17,14,13,12,11,10,23,22,20,8,21,6,7,16,19,9,15,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:33BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s7;s7;s6;s8;s8;s10s12;s3s5;s15;s11;s13s17;s1s16;s16;s2s20;s19;s21s22;s10;s11;s12;s13;s14;s17;s18;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31343.inp" -scrdir="/scratch/" chk=000259761-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 000259761 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000100 0.000030 0.076995 0.024738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.956921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.6069495124 252 582 252 77 77 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 33 33 33 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 0 420.01339999999976 AuxInfo=1/0/N:18,17,14,13,12,11,10,23,22,20,8,21,6,7,16,19,9,15,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:33BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s7;s7;s6;s8;s8;s10s12;s3s5;s15;s11;s13s17;s1s16;s16;s2s20;s19;s21s22;s10;s11;s12;s13;s14;s17;s18;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.715593 0.000000 4.774479 5.350173 0.000000 4.559999 7.433298 2.275058 0.000000 3.173788 6.669337 2.281313 1.427031 0.000000 7.717889 7.281060 3.070265 3.836449 4.800686 0.000000 6.757103 7.541942 2.527200 2.508579 3.665999 1.452361 0.000000 9.111094 8.507924 4.512461 4.994416 6.109715 1.454277 2.488663 0.000000 5.300441 6.751050 1.415623 1.347483 2.238691 2.585657 1.462743 3.871723 0.000000 7.421493 8.890387 3.747179 2.872193 4.261367 2.480674 1.412370 2.836667 2.425445 0.000000 7.605007 6.124944 2.911179 4.442478 5.050234 1.436088 2.556060 2.474002 3.104483 3.823697 0.000000 9.583485 9.723417 5.279627 5.156446 6.454832 2.501863 2.851599 1.431982 4.308537 2.437737 3.791246 0.000000 10.171776 8.684964 5.459487 6.291973 7.298532 2.497942 3.805689 1.434679 5.079326 4.271281 2.833102 2.484284 0.000000 8.838119 9.892776 4.979439 4.289359 5.679462 2.877404 2.469090 2.458697 3.756401 1.419164 4.311436 1.396575 3.764730 0.000000 3.357757 5.364583 1.429916 2.228564 1.338479 4.440907 3.648203 5.863124 2.232272 4.621995 4.322472 6.492080 6.872345 5.980909 0.000000 2.980233 4.260806 2.463046 3.676136 2.560419 5.501321 4.943895 6.951029 3.609397 6.023617 5.052154 7.737380 7.792389 7.346789 1.461387 0.000000 8.839049 6.403150 4.225937 5.838644 6.419930 2.468516 3.823363 2.837475 4.500888 4.947346 1.397819 4.269316 2.438742 5.132600 5.607385 6.160235 0.000000 10.061611 7.752926 5.355294 6.648345 7.437065 2.874259 4.325051 2.462543 5.337531 5.138025 2.458674 3.764293 1.394280 4.920670 6.775737 7.467011 1.428606 0.000000 1.947893 4.771333 3.805055 4.540495 3.187126 6.863770 6.197859 8.312585 4.788528 7.163526 6.448967 9.032595 9.189114 8.535906 2.559478 1.426722 7.545806 8.866456 0.000000 4.286678 2.910534 2.771080 4.615902 3.763022 5.440527 5.245147 6.852856 4.154209 6.495240 4.670439 7.840248 7.464205 7.691348 2.468534 1.429169 5.542226 6.917171 2.446788 0.000000 4.757408 1.958574 4.168022 5.966710 4.993269 6.722804 6.625541 8.103441 5.554643 7.891322 5.811838 9.158151 8.588690 9.068652 3.766914 2.459755 6.491669 7.894763 2.812791 1.401183 0.000000 2.866727 4.237990 4.917622 5.918176 4.587694 7.916334 7.404344 9.367216 6.047929 8.453879 7.312162 10.196872 10.117775 9.797625 3.834461 2.464257 8.259398 9.639946 1.411988 2.812104 2.424163 0.000000 4.211783 2.923763 5.081792 6.538313 5.350061 7.873128 7.605239 9.292168 6.385469 8.789570 7.057049 10.269904 9.866723 10.051492 4.323151 2.863997 7.814326 9.223346 2.457653 2.450790 1.410167 1.410485 0.000000 6.964845 9.261137 3.980714 2.464793 3.874163 3.463125 2.158104 3.930811 2.575667 1.094167 4.707745 3.429763 5.365443 2.186027 4.535888 5.987519 5.922502 6.206943 6.975032 6.674190 8.070934 8.328366 8.826863 0.000000 6.687799 5.207103 2.151601 4.069124 4.390091 2.189163 2.805929 3.467053 2.797784 4.204898 1.090382 4.682330 3.923279 4.973944 3.477437 4.042004 2.153477 3.441362 5.429067 3.615117 4.759687 6.243981 5.982166 4.910569 0.000000 10.674801 10.640971 6.359466 6.224720 7.540836 3.486906 3.947910 2.182197 5.404509 3.436831 4.654791 1.096355 2.693821 2.169814 7.586410 8.819661 4.885817 4.084478 10.124051 8.876562 10.172914 11.276617 11.315527 4.343363 5.621812 0.000000 11.194978 9.720630 6.505768 7.174442 8.259635 3.482850 4.668907 2.181861 6.023925 4.883906 3.929471 2.690440 1.096434 4.083133 7.907085 8.866386 3.440012 2.167495 10.260616 8.552436 9.673481 11.206134 10.957943 5.960904 5.019683 2.433495 0.000000 9.445733 10.915890 5.905799 4.898951 6.318236 3.971739 3.451257 3.454620 4.602311 2.176929 5.405864 2.169137 4.651155 1.094459 6.786677 8.194851 6.200199 5.892726 9.314740 8.636913 10.025467 10.618868 10.954941 2.509483 6.053175 2.510936 4.783077 0.000000 8.979231 5.767408 4.608982 6.478671 6.861520 3.456952 4.711988 3.933073 5.161056 5.928803 2.159919 5.364855 3.427399 6.204861 5.888408 6.190141 1.095626 2.187562 7.525038 5.368073 6.118834 8.066530 7.462782 6.855121 2.472921 5.962325 4.342125 7.279864 0.000000 11.013208 8.180081 6.346605 7.729475 8.477542 3.969259 5.420136 3.457808 6.411427 6.205093 3.444999 4.648989 2.166618 5.891880 7.754226 8.346205 2.191525 1.095094 9.735310 7.679340 8.542850 10.419724 9.897509 7.281913 4.336253 4.781935 2.506983 6.812225 2.515952 0.000000 5.154283 3.010946 2.350685 4.496086 3.965248 4.585026 4.599318 5.948814 3.741854 5.920380 3.715171 7.015034 6.471212 7.006054 2.645671 2.175631 4.522221 5.885306 3.434071 1.091899 2.171028 3.903953 3.440272 6.255296 2.699541 8.016103 7.553910 7.999776 4.364435 6.634732 0.000000 2.920269 5.092188 5.904199 6.679159 5.289655 8.931988 8.348449 10.385269 6.952988 9.332812 8.368610 11.169225 11.169740 10.703393 4.723405 3.450254 9.330500 10.710467 2.169402 3.905378 3.416454 1.093277 2.168434 9.124608 7.302366 12.256224 12.256266 11.482278 9.133829 11.494069 4.997227 0.000000 5.040226 3.040972 6.140834 7.630898 6.431104 8.858208 8.656908 10.258938 7.463581 9.861273 7.965510 11.280865 10.758229 11.106565 5.416091 3.957043 8.618926 10.033486 3.446276 3.444010 2.186380 2.177096 1.093062 9.914812 6.897910 12.313134 11.845583 12.022574 8.168804 10.639054 4.347525 2.499797 0.000000 C18H10Br2N2O 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 0 420.01339999999976 AuxInfo=1/0/N:18,17,14,13,12,11,10,23,22,20,8,21,6,7,16,19,9,15,2,1,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2/rA:33BrBrON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;s6;s6;s3s4s7;s7;s6;s8;s8;s10s12;s3s5;s15;s11;s13s17;s1s16;s16;s2s20;s19;s21s22;s10;s11;s12;s13;s14;s17;s18;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1992590 0.1013526 0.0680383 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= 12246 NPrTT= 62611 LenC2= 10595 LenP2D= 33896. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 252 RedAO= T EigKep= 3.91D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 244 244 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -901.959266105615 -901.958905315078 0.000360790536 -902.130612233573 -0.171706918495 -902.155385422111 -0.024773188537 -902.205175729262 -0.049790307151 -902.209030537290 -0.003854808028 -902.210369205779 -0.001338668489 -902.210454278513 -0.000085072735 -902.210480335597 -0.000026057084 -902.210480954180 -0.000000618583 -902.210481123531 -0.000000169351 -902.210481142284 -0.000000018753 -902.210481143490 -0.000000001206 -902.210481143719 -0.000000000229 -902.210481143734 -0.000000000015 -902.210481144 15 8.801475363385e+02 -5.300546988333e+03 1.911582021338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428953. IVT= 212560 IEndB= 212560 NGot= 939524096 MDV= 431192156 LenX= 431192156 LenY= 431128211 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523510 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226548. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 100 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 1.27D+03 2.86D+01. AX will form 100 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.99D+02 3.97D+00. 99 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.73D+00 2.96D-01. 99 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 4.56D-03 8.00D-03. 90 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.26D-06 9.21D-05. 22 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.49D-10 1.11D-06. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.44D-14 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 512 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.865 -3.224 333.699 11.142 17.926 95.284 735.692 4.631 737.329 35.281 56.916 153.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3252.200S 2018-02-20T18:02:07.000+01:00 -18.86422 -14.04828 -14.04281 -10.01844 -10.01694 -9.98929 -9.98602 -9.97303 -9.94995 -9.94847 -9.94766 -9.94601 -9.94137 -9.93467 -9.92695 -9.92614 -9.92341 -9.92139 -9.92120 -9.92066 -9.91681 -1.07429 -0.91649 -0.83930 -0.81889 -0.79697 -0.78344 -0.76178 -0.75036 -0.73112 -0.71718 -0.68925 -0.68147 -0.67247 -0.62593 -0.61388 -0.58543 -0.57351 -0.56936 -0.54581 -0.53953 -0.49288 -0.48541 -0.47482 -0.46097 -0.45492 -0.45447 -0.44770 -0.44043 -0.41832 -0.41162 -0.39969 -0.39495 -0.39079 -0.38512 -0.38219 -0.36754 -0.36681 -0.36044 -0.34721 -0.34155 -0.32420 -0.31749 -0.31423 -0.31109 -0.30808 -0.29796 -0.28367 -0.27406 -0.27090 -0.26811 -0.25602 -0.24520 -0.23944 -0.23121 -0.22832 -0.20654 -0.11654 -0.09304 -0.07365 -0.06360 -0.05757 -0.05635 -0.05281 -0.01742 0.00164 0.02516 0.03791 0.04052 0.04240 0.04913 0.05189 0.05618 0.06286 0.06532 0.08203 0.09490 0.09861 0.10809 0.11455 0.12359 0.13084 0.13199 0.13636 0.14792 0.15190 0.16133 0.16518 0.17879 0.18247 0.18826 0.19347 0.20799 0.20899 0.21391 0.22303 0.23501 0.23786 0.24321 0.24564 0.24905 0.26118 0.27350 0.27662 0.27955 0.28513 0.28922 0.29582 0.30364 0.30781 0.32120 0.32310 0.32624 0.33358 0.34009 0.34313 0.34468 0.34628 0.35143 0.35553 0.35833 0.36167 0.36889 0.37154 0.37299 0.37851 0.38026 0.38308 0.38502 0.38966 0.39399 0.39671 0.40123 0.40617 0.41290 0.41574 0.41946 0.42968 0.43639 0.44597 0.45151 0.45484 0.45798 0.46421 0.46591 0.47519 0.48292 0.49024 0.50691 0.51953 0.52899 0.54524 0.54735 0.56170 0.56860 0.57401 0.57815 0.58378 0.59544 0.60893 0.61274 0.62023 0.63098 0.64593 0.65063 0.67838 0.68896 0.70736 0.70805 0.72015 0.74597 0.76551 0.78432 0.80103 0.80755 0.82636 0.86260 0.88638 0.89987 0.92669 0.93044 0.94645 0.95664 0.96439 0.97666 0.98344 0.99086 1.00875 1.03261 1.04814 1.07360 1.08940 1.11453 1.13676 1.14358 1.17300 1.17995 1.20350 1.21014 1.23929 1.29767 1.30900 1.33832 1.38356 1.41549 1.44559 1.46800 1.52703 1.75991 7.56079 8.21478 22.23629 22.32034 22.46163 22.46338 22.51572 22.52764 22.56245 22.58574 22.59735 22.60534 22.64980 22.65480 22.67296 22.68382 22.72180 22.74785 22.75796 22.77683 31.47211 31.53878 41.49829 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 Br Br O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.080810 0.026584 -0.298874 -0.143192 -0.087691 0.215363 0.182860 0.401176 0.129436 -0.360442 -0.366723 -0.448201 -0.440889 -0.242675 0.116706 0.420838 -0.245535 -0.245539 -0.386668 -0.273673 -0.213803 -0.171702 -0.200106 0.284015 0.273286 0.244886 0.241456 0.238611 0.232549 0.233802 0.280065 0.260815 0.262454 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br Br O N N C C C C C C C C C C C C C C C C C C 0.080810 0.026584 -0.298874 -0.143192 -0.087691 0.215363 0.182860 0.401176 0.129436 -0.076427 -0.093436 -0.203315 -0.199433 -0.004064 0.116706 0.420838 -0.012986 -0.011738 -0.386668 0.006392 -0.213803 0.089113 0.062348 0.00000 -6.37024482e-01 1.24402428e+00 1.28309659e-01 3.99864990e+02 -3.22357484e+00 3.33698998e+02 1.11415379e+01 1.79257112e+01 9.52839253e+01 -0.0002 0.0003 0.0005 0.9993 2.5628 5.4728 9.7434 22.8755 36.6969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6556 22.8744 36.6959 66.5728 70.1474 85.0803 105.9081 124.1453 162.0656 179.4068 203.8155 226.9263 229.6427 268.5318 276.3566 323.7001 329.0983 354.3818 418.7195 422.1980 450.0453 453.3204 472.9555 507.0291 523.9400 535.2431 548.5885 566.7564 636.4138 648.3807 657.5379 666.3779 698.2342 729.4120 743.9108 753.4484 787.6533 789.8051 805.9827 818.6851 826.0758 883.1327 890.3360 898.2350 904.2688 935.0536 946.7964 960.3797 968.7378 973.8576 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