Gaussian 09 GINC-KIMIK2063 CBGUSER 000259481 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 364.1523999999998 0 1 AuxInfo=1/0/N:21,17,18,13,14,19,20,15,16,9,10,7,8,22,11,12,1,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1,21.1/rA:39BrSO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s5;s5;s6s7;s6s8;s6;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-466.inp" -scrdir="/scratch/" chk=000259481.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259481 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 79 32 16 16 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 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 2 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 4 5 12 7 8 9 10 11 9 23 24 10 25 26 27 28 29 30 13 14 15 16 17 31 18 32 19 33 20 34 21 35 21 36 22 37 22 38 39 1.9113 1.4527 1.4488 1.7336 1.7357 1.4891 1.4887 1.4967 1.4962 1.4269 1.5441 1.1157 1.1157 1.5442 1.1103 1.1169 1.1134 1.1151 1.1135 1.1181 1.4145 1.4145 1.3972 1.3985 1.3936 1.0881 1.3935 1.0881 1.3998 1.0953 1.3981 1.0983 1.3982 1.09 1.3982 1.0899 1.3964 1.0914 1.3976 1.0913 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 5 2 2 7 9 9 10 5 5 5 9 9 23 5 5 5 10 10 25 6 6 6 7 7 27 6 6 6 8 8 29 6 6 13 2 2 15 11 11 17 11 11 18 12 12 19 12 12 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 1 1 19 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 12 5 12 12 7 8 8 10 11 11 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 13 14 14 15 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 21 36 36 22 37 37 22 38 38 18 39 39 19 20 20 119.6941 109.1595 108.0981 106.2099 110.0737 102.1935 115.1564 115.6721 110.475 110.9212 117.1041 117.2493 113.0698 107.4445 109.6113 109.6918 109.8817 106.9322 112.6084 110.0813 107.4426 110.1008 109.6841 106.7187 109.4468 111.792 109.2065 110.7902 108.9037 106.6167 108.7756 109.458 111.9838 109.3413 110.2431 106.9997 120.4672 120.5344 118.7157 120.1411 119.4389 120.4141 120.1892 120.4099 119.3963 120.1927 120.3828 119.421 120.0497 120.5408 119.4092 120.1229 120.1446 119.7316 120.8429 119.4088 119.7481 120.8414 119.415 119.7434 118.8625 120.1133 121.0239 118.8122 120.1811 121.0063 119.2164 120.3911 120.3925 119.152 119.1113 121.7367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 3 4 4 12 12 3 3 4 4 5 5 2 2 2 8 8 8 2 2 2 7 7 7 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 14 14 6 6 13 13 2 2 16 16 2 2 15 15 11 11 31 31 11 11 32 32 12 12 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 8 7 8 7 8 15 16 15 16 15 16 9 23 24 9 23 24 10 25 26 10 25 26 7 27 28 7 27 28 8 29 30 8 29 30 13 14 13 14 6 27 28 6 27 28 6 27 28 6 29 30 6 29 30 6 29 30 17 31 17 31 18 32 18 32 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 22 37 22 37 22 38 22 38 18 39 18 39 17 39 17 39 1 20 1 20 1 19 1 19 100.5893 -30.2937 -29.7367 -160.6198 -145.1097 84.0072 -178.7832 0.3304 -46.3844 132.7292 66.1376 -114.7489 -80.4786 158.3404 42.4886 52.8552 -68.3258 175.8224 78.9923 -44.2799 -160.1238 -54.0806 -177.3528 66.8033 58.4633 -64.6677 177.5957 -163.2647 73.6043 -44.1323 -59.5284 -178.9414 62.568 162.2661 42.8531 -75.6374 25.674 -160.5119 161.3013 -24.8846 -55.1604 68.562 -174.4798 64.741 -171.5366 -54.5784 -177.9776 -54.2551 62.7031 57.5243 177.0101 -65.6223 -179.2144 -59.7286 57.639 -62.0681 57.4177 174.7853 173.5212 -5.6956 -0.4039 -179.6207 -173.5142 5.8109 0.4068 179.7318 179.5967 -0.2243 0.4919 -179.3291 -179.5581 0.1057 -0.447 179.2168 0.3096 -179.8097 179.5344 -0.5849 -0.3153 179.822 -179.6469 0.4905 -0.2051 179.9734 179.6179 -0.2036 0.1162 179.887 -179.549 0.2218 -0.2079 179.788 179.9118 -0.0923 0.2107 -179.7851 -179.9271 0.077 179.8835 -0.127 -0.2968 179.6928 -179.8391 0.1713 0.3921 -179.5975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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 39 39 39 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= 14365 NPrTT= 71750 LenC2= 12255 LenP2D= 38204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 263 RedAO= T EigKep= 7.33D-04 NBF= 263 NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00418 0.00453 0.00527 0.00626 0.00699 0.01046 0.01760 0.01823 0.01853 0.02002 0.02035 0.02070 0.02105 0.02109 0.02113 0.02114 0.02117 0.02122 0.02124 0.02131 0.02135 0.02143 0.02152 0.02223 0.02362 0.02479 0.03985 0.04317 0.04657 0.05315 0.05379 0.05888 0.06069 0.07626 0.07929 0.08594 0.08866 0.09061 0.09649 0.09766 0.09969 0.10250 0.11562 0.12396 0.12765 0.14019 0.14785 0.15231 0.15765 0.15987 0.15992 0.15997 0.16003 0.16009 0.16053 0.16062 0.16239 0.16987 0.17488 0.18428 0.21651 0.21945 0.22002 0.22283 0.22392 0.23102 0.23552 0.24168 0.24588 0.24752 0.25036 0.27057 0.27482 0.29519 0.31227 0.31558 0.31853 0.32029 0.32116 0.32229 0.32431 0.32506 0.32661 0.33594 0.33854 0.34167 0.34221 0.34656 0.34674 0.34817 0.34823 0.34967 0.35350 0.35648 0.36543 0.39478 0.40146 0.41899 0.42093 0.42890 0.45192 0.45579 0.45948 0.46038 0.46169 0.46427 0.47263 0.48777 0.53935 0.94330 RFO step: Lambda=-3.88597918D-08. 1 2 0.00093652 0.00000037 0.00000033 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.69964 3.10003 3.08280 3.65164 3.56337 2.82171 2.82229 2.79758 2.78796 2.68599 2.91248 2.09232 2.08635 2.92746 2.08818 2.09322 2.10740 2.07961 2.08533 2.10197 2.69905 2.69658 2.65371 2.65153 2.66114 2.06965 2.66791 2.06753 2.66960 2.06712 2.67227 2.06935 2.67491 2.07170 2.66871 2.07181 2.67109 2.06586 2.66743 2.06590 2.06894 2.11719 1.98494 1.85284 1.83002 1.90185 1.73968 1.91345 1.93514 1.96502 1.96302 2.09536 2.09204 1.98953 1.83237 1.88349 1.92670 1.92870 1.89886 2.01966 1.90122 1.82517 1.92227 1.90717 1.88186 1.93898 1.92734 1.92332 1.89983 1.90321 1.86959 1.92284 1.90680 1.95519 1.87420 1.91055 1.89224 2.10208 2.12512 2.05548 2.07357 2.05102 2.15775 2.11044 2.09714 2.07512 2.10800 2.10277 2.07198 2.06094 2.11196 2.11023 2.06223 2.09763 2.12307 2.11045 2.07884 2.09378 2.11188 2.07736 2.09381 2.07818 2.09982 2.10518 2.07695 2.10033 2.10589 2.07002 2.10603 2.10713 2.07568 2.07727 2.13022 1.74979 -0.43055 -0.60172 -2.78205 -2.56917 1.53368 -2.97958 0.11950 -0.67236 2.42672 1.23851 -1.94559 -1.37941 2.79318 0.77001 0.78354 -1.32705 2.93296 1.37823 -0.79809 -2.80620 -0.77267 -2.94900 1.32607 1.01010 -1.09969 3.12144 -2.66319 1.51020 -0.55185 -0.97563 -3.03055 1.15562 2.69654 0.64162 -1.45539 0.72314 -2.45365 -2.98918 0.11721 -0.90500 1.22090 -3.02814 1.15217 -3.00511 -0.97097 -3.02964 -0.90373 1.13041 0.86382 2.93878 -1.29361 3.02922 -1.17901 0.87179 -1.18982 0.88513 2.93593 3.10935 0.00157 0.00158 -3.10620 -3.09765 0.07588 0.00965 -3.10001 3.11036 -0.02035 0.01405 -3.11666 -3.11049 0.00749 -0.01363 3.10435 -0.00974 -3.13522 3.09845 -0.02702 -0.01301 -3.13688 3.09720 -0.02667 -0.00310 3.14063 3.12762 -0.01184 0.00227 3.13867 -3.11535 0.02106 0.00653 -3.13661 3.13187 -0.01127 0.00477 -3.13527 3.12848 -0.01157 3.14046 -0.00775 -0.00328 3.13171 -3.14004 0.00817 0.00676 -3.12822 -0.00001 0.00004 -0.00001 0.00001 0.00004 0.00001 -0.00001 0.00004 0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00017 -0.00014 -0.00005 -0.00007 0.00002 0.00012 0.00022 0.00004 0.00015 -0.00004 -0.00011 -0.00004 -0.00011 0.00005 0.00019 0.00004 0.00019 0.00009 -0.00003 0.00001 -0.00011 -0.00005 0.00003 -0.00015 -0.00008 0.00000 -0.00002 0.00007 0.00006 -0.00001 0.00001 -0.00016 -0.00014 -0.00010 -0.00006 0.00003 0.00006 0.00007 0.00004 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00005 0.00001 -0.00003 -0.00001 -0.00005 -0.00006 0.00013 0.00004 0.00000 0.00017 0.00011 0.00000 0.00019 -0.00003 -0.00001 -0.00011 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00009 -0.00001 0.00001 -0.00006 -0.00005 -0.00007 -0.00005 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00010 -0.00003 -0.00004 0.00013 0.00013 -0.00008 0.00003 -0.00009 0.00006 -0.00011 -0.00026 0.00000 -0.00007 -0.00003 0.00000 0.00020 -0.00002 -0.00010 0.00010 0.00001 0.00001 -0.00003 -0.00009 -0.00001 -0.00002 -0.00013 -0.00005 -0.00006 0.00027 0.00000 -0.00018 0.00003 0.00004 -0.00004 0.00015 0.00000 -0.00006 0.00001 0.00004 -0.00008 0.00001 0.00007 -0.00004 -0.00001 0.00005 -0.00001 -0.00004 0.00005 -0.00003 0.00001 0.00002 -0.00005 0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00050 0.00047 0.00054 0.00051 0.00039 0.00036 -0.00084 -0.00082 -0.00090 -0.00088 -0.00075 -0.00073 -0.00021 -0.00040 -0.00027 -0.00026 -0.00045 -0.00033 0.00019 0.00014 0.00014 0.00017 0.00012 0.00013 0.00042 0.00059 0.00071 -0.00026 -0.00008 0.00003 -0.00033 -0.00020 -0.00025 0.00043 0.00057 0.00051 0.00143 0.00140 0.00067 0.00063 -0.00002 -0.00024 -0.00012 0.00004 -0.00017 -0.00006 0.00004 -0.00018 -0.00006 0.00010 0.00002 0.00008 0.00017 0.00009 0.00015 0.00009 0.00000 0.00006 0.00000 0.00018 0.00003 0.00021 0.00003 0.00012 0.00000 0.00009 -0.00001 -0.00008 -0.00003 -0.00010 0.00002 0.00014 0.00004 0.00015 0.00000 -0.00006 -0.00018 -0.00023 -0.00005 -0.00003 -0.00015 -0.00012 0.00000 -0.00001 0.00006 0.00005 -0.00001 0.00000 -0.00013 -0.00012 -0.00006 0.00000 0.00000 0.00006 0.00008 0.00003 0.00006 0.00000 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00002 0.00000 -0.00004 3.69958 3.10016 3.08284 3.65165 3.56353 2.82182 2.82228 2.79777 2.78793 2.68598 2.91237 2.09231 2.08638 2.92745 2.08819 2.09322 2.10741 2.07962 2.08541 2.10196 2.69906 2.69653 2.65366 2.65146 2.66109 2.06964 2.66791 2.06751 2.66962 2.06712 2.67229 2.06935 2.67491 2.07169 2.66866 2.07180 2.67106 2.06585 2.66743 2.06589 2.06892 2.11709 1.98491 1.85280 1.83015 1.90198 1.73960 1.91349 1.93504 1.96507 1.96291 2.09510 2.09203 1.98946 1.83234 1.88350 1.92690 1.92868 1.89876 2.01976 1.90123 1.82518 1.92224 1.90708 1.88185 1.93896 1.92721 1.92327 1.89978 1.90347 1.86959 1.92266 1.90683 1.95522 1.87415 1.91070 1.89224 2.10202 2.12513 2.05552 2.07348 2.05103 2.15783 2.11040 2.09712 2.07517 2.10799 2.10273 2.07203 2.06091 2.11197 2.11025 2.06218 2.09771 2.12305 2.11046 2.07884 2.09378 2.11186 2.07736 2.09384 2.07817 2.09983 2.10518 2.07697 2.10031 2.10589 2.07006 2.10599 2.10714 2.07569 2.07727 2.13021 1.75029 -0.43008 -0.60117 -2.78154 -2.56878 1.53404 -2.98042 0.11869 -0.67327 2.42583 1.23775 -1.94633 -1.37962 2.79278 0.76973 0.78328 -1.32750 2.93263 1.37842 -0.79795 -2.80606 -0.77250 -2.94887 1.32620 1.01052 -1.09909 3.12215 -2.66345 1.51012 -0.55182 -0.97597 -3.03075 1.15537 2.69697 0.64218 -1.45488 0.72457 -2.45225 -2.98852 0.11785 -0.90503 1.22066 -3.02826 1.15221 -3.00529 -0.97103 -3.02960 -0.90391 1.13035 0.86392 2.93879 -1.29353 3.02940 -1.17892 0.87194 -1.18973 0.88514 2.93600 3.10934 0.00175 0.00161 -3.10599 -3.09762 0.07600 0.00964 -3.09992 3.11035 -0.02043 0.01402 -3.11676 -3.11047 0.00763 -0.01359 3.10450 -0.00974 -3.13527 3.09828 -0.02726 -0.01306 -3.13691 3.09705 -0.02679 -0.00310 3.14062 3.12769 -0.01178 0.00226 3.13868 -3.11548 0.02094 0.00647 -3.13661 3.13187 -0.01121 0.00486 -3.13525 3.12853 -0.01157 3.14045 -0.00771 -0.00327 3.13175 -3.14002 0.00814 0.00676 -3.12826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.004530 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.653890e-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 R37 R38 R39 R40 R41 1 2 2 2 2 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 4 5 12 7 8 9 10 11 9 23 24 10 25 26 27 28 29 30 13 14 15 16 17 31 18 32 19 33 20 34 21 35 21 36 22 37 22 38 39 1.9578 1.6405 1.6313 1.9324 1.8857 1.4932 1.4935 1.4804 1.4753 1.4214 1.5412 1.1072 1.104 1.5491 1.105 1.1077 1.1152 1.1005 1.1035 1.1123 1.4283 1.427 1.4043 1.4031 1.4082 1.0952 1.4118 1.0941 1.4127 1.0939 1.4141 1.0951 1.4155 1.0963 1.4122 1.0964 1.4135 1.0932 1.4115 1.0932 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 3 4 4 5 2 2 7 9 9 10 5 5 5 9 9 23 5 5 5 10 10 25 6 6 6 7 7 27 6 6 6 8 8 29 6 6 13 2 2 15 11 11 17 11 11 18 12 12 19 12 12 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 1 1 19 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 12 5 12 12 7 8 8 10 11 11 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 13 14 14 15 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 21 36 36 22 37 37 22 38 38 18 39 39 19 20 20 121.306 113.7289 106.16 104.8522 108.9679 99.6762 109.6328 110.8751 112.5871 112.4727 120.0552 119.8649 113.9916 104.9871 107.9162 110.3918 110.5066 108.7964 115.718 108.9316 104.5745 110.138 109.2726 107.8226 111.0955 110.4282 110.1982 108.8525 109.0457 107.1198 110.1708 109.2514 112.024 107.3835 109.4664 108.4172 120.4402 121.7602 117.7702 118.8067 117.5149 123.6301 120.9195 120.1572 118.8955 120.7795 120.48 118.7158 118.0833 121.0062 120.9075 118.157 120.1856 121.6431 120.9202 119.1086 119.9648 121.0019 119.024 119.9663 119.0707 120.3109 120.6182 119.0002 120.3403 120.6588 118.6036 120.6667 120.7297 118.9275 119.0188 122.0526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 3 4 4 12 12 3 3 4 4 5 5 2 2 2 8 8 8 2 2 2 7 7 7 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 14 14 6 6 13 13 2 2 16 16 2 2 15 15 11 11 31 31 11 11 32 32 12 12 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 12 12 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 7 8 7 8 7 8 15 16 15 16 15 16 9 23 24 9 23 24 10 25 26 10 25 26 7 27 28 7 27 28 8 29 30 8 29 30 13 14 13 14 6 27 28 6 27 28 6 27 28 6 29 30 6 29 30 6 29 30 17 31 17 31 18 32 18 32 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 22 37 22 37 22 38 22 38 18 39 18 39 17 39 17 39 1 20 1 20 1 19 1 100.2553 -24.6686 -34.4757 -159.3996 -147.2028 87.8733 -170.7174 6.847 -38.5236 139.0408 70.9612 -111.4744 -79.0346 160.0373 44.1181 44.8936 -76.0345 168.0464 78.9669 -45.7272 -160.7837 -44.271 -168.965 75.9785 57.8746 -63.0075 178.8456 -152.5897 86.5282 -31.6187 -55.8996 -173.6379 66.2122 154.5003 36.762 -83.3879 41.4326 -140.584 -171.2676 6.7158 -51.8528 69.9526 -173.4995 66.0143 -172.1803 -55.6323 -173.5854 -51.78 64.768 49.4932 168.3795 -74.1184 173.5617 -67.552 49.9501 -68.1718 50.7145 168.2166 178.1525 0.0901 0.0904 -177.9721 -177.4823 4.3477 0.5527 -177.6173 178.2103 -1.1659 0.8048 -178.5715 -178.2177 0.4292 -0.781 177.866 -0.5582 -179.6348 177.5282 -1.5483 -0.7454 -179.7301 177.4564 -1.5283 -0.1774 179.9449 179.1995 -0.6782 0.13 179.8327 -178.4963 1.2065 0.3742 -179.7145 179.4429 -0.6458 0.2733 -179.6379 179.2485 -0.6627 179.9348 -0.4438 -0.1878 179.4336 -179.9109 0.468 0.3873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1523999999998 AuxInfo=1/0/N:21,17,18,13,14,19,20,15,16,9,10,7,8,22,11,12,1,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1,21.1/rA:39BrSO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s5;s5;s6s7;s6s8;s6;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420451 0.000000 7.002925 1.452728 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2.513889 2.507041 0.000000 4.718324 1.885653 2.822888 2.866483 2.917981 5.564932 4.170867 3.598148 5.134657 4.722164 6.942199 0.000000 12.347546 6.358771 6.362485 6.700027 5.212227 2.473317 4.276481 4.884917 3.020551 3.815740 1.428274 7.952797 0.000000 11.753339 6.144412 5.612753 6.980382 5.266875 2.488316 4.975342 4.380688 3.742596 2.911532 1.426970 7.569958 2.444467 0.000000 4.239739 2.842465 4.115509 3.238494 3.456710 6.352923 4.529004 4.387352 5.769748 5.690167 7.769961 1.404285 8.637592 8.551030 0.000000 4.240106 2.822956 3.013375 4.027060 3.883898 6.190994 5.255498 4.101545 6.015796 5.087389 7.485299 1.403130 8.646111 7.874725 2.474533 0.000000 13.675218 7.690812 7.552193 8.036236 6.593556 3.764151 5.684013 6.156133 4.393793 4.969416 2.467794 9.297931 1.408216 2.817254 10.025816 9.922843 0.000000 13.146014 7.520772 6.942442 8.276566 6.638853 3.775805 6.226748 5.766899 4.919740 4.319546 2.468054 8.978338 2.815391 1.411797 9.954942 9.265965 2.431471 0.000000 2.916816 4.155521 5.228884 4.598001 4.713472 7.600747 5.860051 5.446081 7.123645 6.818684 9.013187 2.415679 9.925391 9.721390 1.412693 2.847531 11.305586 11.130485 0.000000 2.916573 4.143919 4.416912 5.184433 5.036445 7.467798 6.438968 5.220619 7.325759 6.326772 8.770960 2.416834 9.934442 9.134591 2.849266 1.414106 11.216121 10.521206 2.471448 0.000000 14.060236 8.217538 7.822469 8.758856 7.224875 4.290315 6.541476 6.544831 5.200409 5.190456 2.869503 9.772454 2.456672 2.457925 10.637599 10.217242 1.415502 1.412223 11.871747 11.498713 0.000000 1.957763 4.645680 5.327190 5.393532 5.353433 8.067737 6.670253 5.778074 7.781796 7.070020 9.437700 2.760565 10.490918 9.960373 2.435996 2.434666 11.828084 11.365293 1.413478 1.411544 12.243544 0.000000 8.850696 3.743611 4.805348 3.930995 2.076194 2.805393 1.107207 2.805493 2.188707 3.378964 3.950944 4.818845 4.258603 5.211266 4.974528 5.911694 5.634874 6.382093 6.201013 6.975921 6.578451 7.076882 0.000000 8.513749 2.798494 4.021094 2.361709 2.112534 3.445487 1.104050 3.410334 2.187798 3.904238 4.648047 4.155249 4.993796 5.877912 4.323373 5.391128 6.376113 7.090196 5.694879 6.543011 7.320313 6.646683 1.797934 0.000000 6.772953 2.858687 2.981790 4.374641 2.126603 3.434349 3.421272 1.105018 3.873983 2.190803 4.645185 3.143847 5.860036 5.013987 4.084833 3.310981 7.075418 6.396877 4.964918 4.353147 7.322194 5.054315 3.804188 4.205073 0.000000 7.828238 3.757682 4.283962 4.891997 2.071244 2.794186 2.799331 1.107685 3.352536 2.181641 3.949873 4.290811 4.912301 4.604199 4.831952 4.829445 6.145976 5.901995 5.777286 5.776828 6.584041 6.173240 2.667279 3.793406 1.788099 0.000000 9.645033 3.111499 3.229610 3.242850 2.877728 2.141902 2.174801 3.313754 1.115187 2.753137 3.018974 4.951871 3.624994 4.011975 5.727941 5.761136 4.879223 5.178493 7.107587 7.135974 5.555106 7.694243 3.097268 2.463580 4.091488 4.037382 0.000000 10.628232 4.411634 4.870108 4.347860 3.471361 2.127838 2.166413 3.894041 1.100480 3.408516 2.651917 6.089575 2.589878 4.017327 6.596877 7.050440 3.907330 4.968732 7.964847 8.345524 4.943101 8.722669 2.483277 2.542661 4.920440 4.171812 1.782478 0.000000 9.288796 4.490603 4.126003 5.739905 3.475739 2.113734 3.893332 2.153844 3.402029 1.103507 2.652184 5.470993 4.008744 2.612604 6.448799 5.649324 4.963490 3.928363 7.459386 6.782714 4.948752 7.583556 4.140156 4.923211 2.540728 2.417723 3.773622 4.225968 0.000000 8.802893 3.233830 2.528310 4.428772 2.955030 2.155126 3.408011 2.187594 2.800009 1.112314 3.008486 4.540934 4.345642 3.177297 5.687782 4.755727 5.422398 4.549796 6.823800 6.071538 5.524576 6.963731 4.110657 4.187558 2.463169 3.092449 2.633075 3.796419 1.797374 0.000000 12.221959 6.234253 6.498722 6.360877 5.011842 2.712928 3.847862 4.967448 2.781790 4.174339 2.193432 7.825022 1.095211 3.445004 8.354869 8.672795 2.161730 3.909902 9.664090 9.941506 3.438268 10.364328 3.706616 4.430793 6.024594 4.933607 3.520999 2.037626 4.551371 4.767657 0.000000 11.140701 5.827441 5.095942 6.860738 5.122804 2.744179 5.137890 4.064063 4.048615 2.575875 2.194792 7.115261 3.446166 1.094091 8.199961 7.243429 3.910504 2.162057 9.296291 8.467303 3.436301 9.393036 5.480395 6.062581 4.479092 4.408945 4.178432 4.572344 2.090963 2.639879 4.367122 0.000000 5.103025 2.963965 4.482280 2.892161 3.324677 6.214875 4.086180 4.520873 5.443473 5.800109 7.626398 2.179719 8.336490 8.560450 1.093875 3.459519 9.742362 9.936873 2.186268 3.942912 10.484370 3.436374 4.453755 3.693855 4.482248 4.879563 5.474784 6.135021 6.641405 5.896936 7.925463 8.346090 0.000000 5.112782 2.916625 2.488048 4.278483 4.063002 5.912820 5.393888 4.018198 5.882384 4.708007 7.100661 2.170951 8.343677 7.325221 3.454852 1.095052 9.547176 8.680599 3.941899 2.196275 9.714535 3.440766 6.139161 5.635154 3.166510 4.874737 5.522287 6.954632 5.203509 4.194046 8.495853 6.604323 4.346023 0.000000 14.493304 8.463767 8.436627 8.654402 7.331336 4.636330 6.277393 7.025104 5.056708 5.935092 3.453104 10.095360 2.164944 3.913477 10.735905 10.806667 1.096298 3.429217 12.034605 12.099313 2.180750 12.641437 6.138484 6.868424 7.995712 6.955666 5.570082 4.374210 5.983144 6.414981 2.470886 5.006787 10.363570 10.483618 0.000000 13.591216 8.181598 7.435482 9.043540 7.403636 4.652650 7.136832 6.409999 5.854682 4.944104 3.452918 9.562178 3.911653 2.167278 10.616042 9.706779 3.429790 1.096353 11.739018 10.926285 2.177862 11.858508 7.331031 8.018913 6.901356 6.572799 6.026167 5.992983 4.403503 5.056548 5.006240 2.469526 10.686876 9.034812 4.342925 0.000000 3.017844 5.021542 6.222252 5.236873 5.419211 8.348752 6.431954 6.244884 7.797549 7.670504 9.767681 3.414306 10.590758 10.557629 2.179371 3.940676 11.985065 11.958175 1.093206 3.458656 12.629963 2.183352 6.653164 6.178391 5.855501 6.454522 7.849961 8.556004 8.317542 7.756900 10.242618 10.193683 2.526328 5.035041 12.656395 12.611060 0.000000 3.018987 5.003693 4.989549 6.125535 5.909424 8.134556 7.343123 5.896284 8.120655 6.887657 9.370921 3.415216 10.605728 9.589518 3.942422 2.180978 11.835970 10.942727 3.459244 1.093229 12.006165 2.182058 7.891234 7.514293 4.923946 6.454932 7.894446 9.173052 7.224964 6.562338 10.700459 8.829058 5.036062 2.540929 12.764702 11.250172 4.357451 0.000000 15.129530 9.296734 8.856166 9.816971 8.319103 5.385092 7.616568 7.621112 6.268230 6.258093 3.964338 10.857829 3.449383 3.451302 11.731983 11.277778 2.187048 2.184759 12.963720 12.556298 1.094836 13.321349 7.626883 8.374218 8.377380 7.633955 6.595132 5.950763 5.957599 6.561673 4.339797 4.338066 11.576267 10.746488 2.521515 2.519329 13.722838 13.037934 0.000000 0.6999066 0.0637130 0.0618432 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= 247 248 248 249 249 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14365 NPrTT= 71750 LenC2= 12131 LenP2D= 37549. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 263 RedAO= T EigKep= 8.60D-04 NBF= 263 NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263 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= 248 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1289.20185672281 -1289.17975208716 0.022104635644 -1289.59116824988 -0.411416162719 -1289.64461668050 -0.053448430618 -1289.79729900210 -0.152682321595 -1289.80047822971 -0.003179227611 -1289.80157735419 -0.001099124480 -1289.80193764913 -0.000360294941 -1289.80195617230 -0.000018523170 -1289.80195783141 -0.000001659115 -1289.80195832313 -0.000000491715 -1289.80195833532 -0.000000012190 -1289.80195834047 -0.000000005152 -1289.80195834088 -0.000000000413 -1289.80195834098 -0.000000000095 -1289.80195834098 -0.000000000006 -1289.80195834 16 1.277226643044e+03 -6.807435032434e+03 2.344793348823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 229291 IEndB= 229291 NGot= 402653184 MDV= 402509966 LenX= 402509966 LenY= 402440356 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. Fock matrices will be formed incrementally for 20 cycles. -5.92149228e-01 1.11524446e+00 5.17667025e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 8 8 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 1 1 1 1 1 -0.014969117 0.004972355 0.006306742 -0.020630907 0.107793635 0.037422008 0.067419621 -0.124520857 0.116434920 -0.019035508 -0.042946218 -0.177757345 0.028396713 0.041914984 -0.001335106 -0.004773139 -0.015336357 -0.000575845 -0.002080965 0.002280661 -0.014007281 -0.003501947 0.003805249 0.008811567 0.005369752 0.008485977 -0.001651110 0.004593630 0.003777124 0.003248399 -0.013068177 0.009582245 -0.002083944 -0.046351040 0.016301029 0.022620239 -0.003380851 -0.000318640 -0.003797882 -0.004327741 -0.000146542 0.002825350 0.001845763 0.005962347 -0.012968055 0.010012773 -0.010368536 0.008903160 0.006274224 -0.001748489 -0.007850064 0.004157500 -0.001097427 0.009205089 -0.000358009 0.005230750 -0.009059632 -0.001426822 -0.004117249 0.006647469 0.010678128 -0.001164272 0.001541463 -0.001533036 -0.000554619 0.002748353 -0.001644192 -0.005665352 0.003472361 0.001825493 0.000220733 0.007715406 0.000949107 -0.001172019 -0.002912031 -0.001295728 -0.006900226 -0.002351428 -0.000848620 -0.000278830 0.001690411 -0.009026819 0.000789910 0.005560665 -0.006594923 0.001357997 -0.007466136 0.001178189 0.004693755 -0.002025048 0.001818857 -0.000572108 -0.002741688 0.001076297 -0.000317772 0.003155296 0.000789531 -0.000314782 0.000301361 0.000023923 0.001326650 -0.002232100 0.002329843 -0.000485507 -0.003535077 0.001316674 -0.000192974 0.004095083 -0.000902172 0.000745908 -0.000216543 -0.000748935 -0.000132834 0.000954482 0.006442629 -0.000889698 0.000906495 0.177757345 0.027613052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1289.87731387435 -1289.87733048208 -0.000016607733 -1289.87732861986 0.000001862224 -1289.87733061780 -0.000001997936 -1289.87733064954 -0.000000031739 -1289.87733066495 -0.000000015411 -1289.87733066747 -0.000000002524 -1289.87733066752 -0.000000000047 -1289.87733066748 0.000000000035 -1289.87733067 9 1.275529181245e+03 -6.698832627195e+03 2.291943296168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 229291 IEndB= 229291 NGot= 402653184 MDV= 402509966 LenX= 402509966 LenY= 402440356 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.301141 -18.774549 -18.773034 -14.052116 -14.019819 -9.993368 -9.975089 -9.955039 -9.953499 -9.951909 -9.951774 -9.951769 -9.944709 -9.944105 -9.939635 -9.937528 -9.902135 -9.901749 -9.899074 -9.898067 -9.893920 -7.892467 -5.912428 -5.910672 -5.909422 -0.978096 -0.885959 -0.883314 -0.843292 -0.833519 -0.779219 -0.763051 -0.723545 -0.719217 -0.715985 -0.682169 -0.670644 -0.649108 -0.612542 -0.608814 -0.596035 -0.567018 -0.546414 -0.538894 -0.522632 -0.495035 -0.487671 -0.459292 -0.456481 -0.444358 -0.436935 -0.433689 -0.429728 -0.424495 -0.420577 -0.420071 -0.405985 -0.398471 -0.386821 -0.382386 -0.376924 -0.374384 -0.359549 -0.357227 -0.352702 -0.350404 -0.338496 -0.328220 -0.322444 -0.311654 -0.306683 -0.294167 -0.274350 -0.271760 -0.266166 -0.256498 -0.253013 -0.250924 -0.247583 -0.245298 -0.221320 -0.217126 -0.166811 -0.105774 -0.092060 -0.079648 -0.065957 -0.033671 -0.032670 -0.022646 -0.016100 0.002688 0.032665 0.040156 0.046137 0.061566 0.065491 0.080015 0.089517 0.090841 0.095824 0.099353 0.102453 0.112073 0.121497 0.127132 0.132901 0.135581 0.138582 0.141735 0.143912 0.150874 0.157145 0.165600 0.170901 0.175761 0.177255 0.183267 0.185608 0.189251 0.202041 0.212205 0.216583 0.222632 0.225365 0.239957 0.249696 0.268159 0.269785 0.275401 0.279201 0.288711 0.295248 0.302292 0.304376 0.306618 0.316252 0.319236 0.323387 0.326816 0.332959 0.340984 0.346000 0.348894 0.351628 0.357357 0.359277 0.365439 0.369089 0.376346 0.377257 0.382229 0.383544 0.388802 0.395199 0.398840 0.401427 0.405665 0.414926 0.424299 0.427987 0.433460 0.438449 0.445532 0.450598 0.461512 0.463824 0.471561 0.490602 0.496603 0.507943 0.509341 0.518147 0.543662 0.564609 0.573585 0.580700 0.586287 0.596329 0.612244 0.626295 0.629132 0.638355 0.639544 0.655071 0.659061 0.694071 0.706280 0.708992 0.713770 0.731446 0.749359 0.763432 0.776113 0.786686 0.813869 0.830113 0.846771 0.869029 0.878858 0.901855 0.910423 0.918252 0.933233 0.944168 0.953524 0.962539 0.965980 0.976181 0.996042 1.002820 1.009015 1.013217 1.038586 1.043193 1.066432 1.091157 1.118051 1.128451 1.134332 1.152843 1.160299 1.166660 1.178940 1.196914 1.232376 1.270672 1.293600 1.322760 1.332663 1.368207 1.410198 1.458158 1.482481 1.490053 1.549500 1.602426 5.077641 5.151384 5.181701 7.269058 7.545397 22.243786 22.298514 22.476647 22.491175 22.529519 22.544394 22.561230 22.571366 22.590381 22.608316 22.642202 22.649926 22.662271 22.685260 22.735520 22.777515 31.455319 31.563651 41.429801 41.443137 191.652217 121.098036 29.118826 29.118824 22.048415 22.047339 15.957608 15.953421 15.954729 15.954602 15.954997 15.955147 15.956994 15.957236 15.956848 15.957340 15.957276 15.956118 15.955922 15.954969 15.954930 15.956194 18.406890 17.468818 17.474887 17.476754 2.548693 2.842186 1.736455 1.936475 1.432237 1.001612 1.533135 1.633020 1.499316 1.601126 1.676020 1.590734 2.205954 1.730621 1.568413 1.492697 1.585109 1.548852 1.477891 1.340495 1.399383 1.399059 1.418597 1.388075 1.518767 1.242806 1.426035 1.334572 1.487672 1.281885 1.220373 1.444271 2.206130 1.369121 1.230601 1.167337 1.144545 1.291419 1.362679 1.377773 1.427070 1.306743 1.288962 1.025616 1.411789 0.952837 1.397705 0.765214 1.397165 1.848656 1.947455 1.565097 1.793413 2.028221 1.754055 1.191284 1.809057 1.608993 2.934924 1.989317 1.419519 1.453442 1.485603 2.623184 1.584447 2.663152 2.802394 0.309205 0.450828 0.433662 1.575882 1.633049 1.237629 1.306362 1.262827 1.335529 1.458713 1.360278 1.461766 1.335948 1.375589 1.324300 1.341153 1.338358 1.264040 1.200155 1.318545 1.385276 1.442009 1.452247 1.425626 1.336600 1.045920 1.256054 1.341782 1.340175 1.450812 1.388236 1.700634 1.166019 1.305792 1.210821 1.446484 1.414591 1.455250 1.489393 1.389830 1.799594 1.434328 1.445803 1.518615 1.586775 1.733254 1.664716 1.778567 1.734019 1.355397 1.649668 1.506280 1.579179 1.918679 1.610030 2.150835 2.022844 1.798968 2.111572 1.681070 1.635946 1.670865 1.883678 1.888262 1.946256 2.015531 1.734368 2.072990 1.914623 1.882340 2.156750 1.300047 1.737849 1.844921 2.126209 2.094751 1.766129 2.189788 1.970756 2.014012 1.997117 2.109190 2.371574 3.340678 2.729856 2.260460 2.313329 2.149409 2.796572 2.613480 2.021012 2.378542 2.180705 1.874328 2.430753 2.532699 2.134999 2.762870 2.614057 2.432581 2.695069 2.610071 2.320497 2.751300 2.628860 2.548743 2.553416 2.787150 2.856542 2.910323 2.901088 3.014214 2.910403 3.052255 2.972679 2.906421 3.025950 2.770925 2.971528 3.001451 3.017125 2.983260 2.954886 2.967237 2.908585 2.689035 2.712076 2.690591 2.625780 2.679965 2.785501 2.739963 2.660493 3.023756 2.978486 2.748412 2.987680 2.780887 3.473442 3.282361 4.144567 3.372559 2.924029 4.316976 4.560548 13.872760 13.838416 13.837690 16.406781 16.710832 57.401418 57.409514 57.401451 57.408058 57.407589 57.411422 57.406138 57.408256 57.394255 57.378227 57.391153 57.392900 57.392344 57.396728 57.383226 57.380955 80.071644 80.070140 105.854261 105.851879 495.425264 1.275529181245D+03 PT24003S 2018-02-21T03:21:33.000+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 34 35 36 37 38 39 Br S O O 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 H H H H H 0.055749 1.074915 -0.557039 -0.549211 -0.351293 -0.173577 -0.424673 -0.423015 -0.359906 -0.357109 0.515136 -0.027493 -0.375337 -0.376567 -0.203023 -0.275138 -0.247975 -0.247336 -0.157185 -0.150926 -0.267716 -0.225932 0.237781 0.264328 0.235863 0.241729 0.243699 0.207260 0.200920 0.272724 0.211635 0.211075 0.274237 0.295980 0.224375 0.224057 0.263765 0.264806 0.230420 0.00000 -9.99337 -9.97509 -9.95504 -9.95350 -9.95191 -9.95177 -9.95177 -9.94471 -9.94411 -9.93963 -9.93753 -9.90214 -9.90175 -9.89907 -9.89807 -9.89392 -7.89247 -5.91243 -5.91067 -5.90942 -0.97810 -0.88596 -0.88331 -0.84329 -0.83352 -0.77922 -0.76305 -0.72354 -0.71922 -0.71599 -0.68217 -0.67064 -0.64911 -0.61254 -0.60881 -0.59604 -0.56702 -0.54641 -0.53889 -0.52263 -0.49504 -0.48767 -0.45929 -0.45648 -0.44436 -0.43693 -0.43369 -0.42973 -0.42449 -0.42058 -0.42007 -0.40598 -0.39847 -0.38682 -0.38239 -0.37692 -0.37438 -0.35955 -0.35723 -0.35270 -0.35040 -0.33850 -0.32822 -0.32244 -0.31165 -0.30668 -0.29417 -0.27435 -0.27176 -0.26617 -0.25650 -0.25301 -0.25092 -0.24758 -0.24530 -0.22132 -0.21713 -0.16681 -0.10577 -0.09206 -0.07965 -0.06596 -0.03367 -0.03267 -0.02265 -0.01610 0.00269 0.03267 0.04016 0.04614 0.06157 0.06549 0.08001 0.08952 0.09084 0.09582 0.09935 0.10245 0.11207 0.12150 0.12713 0.13290 0.13558 0.13858 0.14173 0.14391 0.15087 0.15714 0.16560 0.17090 0.17576 0.17725 0.18327 0.18561 0.18925 0.20204 0.21220 0.21658 0.22263 0.22536 0.23996 0.24970 0.26816 0.26978 0.27540 0.27920 0.28871 0.29525 0.30229 0.30438 0.30662 0.31625 0.31924 0.32339 0.32682 0.33296 0.34098 0.34600 0.34889 0.35163 0.35736 0.35928 0.36544 0.36909 0.37635 0.37726 0.38223 0.38354 0.38880 0.39520 0.39884 0.40143 0.40567 0.41493 0.42430 0.42799 0.43346 0.43845 0.44553 0.45060 0.46151 0.46382 0.47156 0.49060 0.49660 0.50794 0.50934 0.51815 0.54366 0.56461 0.57358 0.58070 0.58629 0.59633 0.61224 0.62629 0.62913 0.63835 0.63954 0.65507 0.65906 0.69407 0.70628 0.70899 0.71377 0.73145 0.74936 0.76343 0.77611 0.78669 0.81387 0.83011 0.84677 0.86903 0.87886 0.90185 0.91042 0.91825 0.93323 0.94417 0.95352 0.96254 0.96598 0.97618 0.99604 1.00282 1.00901 1.01322 1.03859 1.04319 1.06643 1.09116 1.11805 1.12845 1.13433 1.15284 1.16030 1.16666 1.17894 1.19691 1.23238 1.27067 1.29360 1.32276 1.33266 1.36821 1.41020 1.45816 1.48248 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2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21527 0.78597 1.01719 1.31428 1.32491 0.24738 0.50552 0.49546 0.00935 0.01832 0.02230 0.74108 1.22730 0.97877 1.00420 1.14374 0.61289 1.79779 1.79594 1.79609 0.20988 0.20982 0.20809 0.70044 0.67894 0.69967 0.54532 0.47099 0.27794 1.13286 0.85891 0.97861 1.01503 1.19461 1.05274 1.01234 0.48368 0.40870 0.39364 1.13287 0.85888 0.98026 1.01958 1.22678 1.19161 0.84005 0.50213 0.47867 0.29766 1.15992 0.83027 0.87037 0.83398 1.04455 0.88452 0.92519 0.31223 0.31605 0.06611 1.15915 0.83110 0.80969 0.75110 0.92754 1.21768 0.93063 0.06712 0.41895 0.06828 1.17430 0.81416 0.73262 0.64254 0.84879 0.93949 0.85303 0.09783 0.22347 0.12775 1.17432 0.81413 0.73089 0.65564 0.88849 0.92462 0.82081 0.12174 0.20026 0.11264 1.17429 0.81420 0.73116 0.63731 0.89390 0.91652 0.83439 0.09645 0.17096 0.10420 1.17427 0.81422 0.72954 0.64754 0.85081 0.94842 0.85034 0.05684 0.20198 0.10342 1.17442 0.81409 0.76745 0.30584 0.82866 0.79910 0.93582 -0.10040 0.16138 -0.16245 1.17445 0.81391 0.75143 0.56280 0.79913 0.85604 0.91611 0.01020 0.13420 -0.02120 1.17433 0.81413 0.74773 0.52945 0.91342 0.80429 0.91115 0.06623 0.25558 0.16064 1.17433 0.81413 0.74667 0.53827 0.92439 0.80288 0.90463 0.05464 0.26418 0.15467 1.17440 0.81405 0.75906 0.53121 0.87548 0.79523 0.93831 0.02034 0.12144 0.18987 1.17439 0.81405 0.75671 0.54913 0.89422 0.81917 0.89839 0.08398 0.21235 0.06598 1.17443 0.81414 0.75588 0.52321 0.91989 0.76389 0.91657 0.03795 0.23318 0.08310 1.17442 0.81411 0.75509 0.53221 0.91496 0.76365 0.92175 0.00064 0.23746 0.11474 1.17440 0.81410 0.75780 0.51974 0.89306 0.82517 0.89269 0.05773 0.20676 0.01870 1.17440 0.81409 0.75708 0.52171 0.87486 0.80841 0.92809 -0.01359 0.12495 0.16952 1.17438 0.81421 0.75122 0.52768 0.93218 0.78901 0.89303 0.14859 0.23700 -0.00155 1.17456 0.81401 0.75284 0.65768 0.77771 0.82869 0.90934 0.04146 0.19100 0.06381 0.50721 0.24066 0.50535 0.21552 0.51201 0.24574 0.50724 0.24339 0.50891 0.24630 0.51535 0.26422 0.51417 0.26185 0.50687 0.23504 0.51770 0.26574 0.51827 0.24858 0.50727 0.21086 0.50405 0.19417 0.51662 0.26256 0.51664 0.26300 0.51032 0.22620 0.51035 0.22545 0.51598 0.25700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br S O O 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 H H H H H 0.044068 0.901121 -0.531124 -0.528502 -0.243195 -0.181243 -0.453987 -0.443536 -0.373373 -0.377385 0.476082 0.002917 -0.376959 -0.378781 -0.219386 -0.268354 -0.222236 -0.229027 -0.160142 -0.159519 -0.265750 -0.211105 0.252133 0.279127 0.242245 0.249370 0.244786 0.220435 0.223975 0.258089 0.216566 0.233154 0.281869 0.301785 0.220815 0.220355 0.263482 0.264205 0.227027 0.00000 -2.70972409e-01 1.35592542e+00 4.38747371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6887 3.4464 1.1152 3.6872 -144.7463 -158.9349 -137.7064 -4.5087 -4.2835 -8.3766 2.3829 -11.8057 9.4228 -4.5087 -4.2835 -8.3766 253.8666 35.1207 -22.4902 71.6170 10.6492 -22.2254 92.0862 14.5653 -11.3015 12.7410 -15444.8917 -837.0215 -1383.1392 223.6102 684.7529 356.3556 -73.8650 584.6737 -136.1274 -2909.1885 -2665.7849 -388.8845 -182.6495 218.1589 109.0341 0 -1289.8773307 7.839E-9 1.718E-5 1.7716196,-8.777266,7.0056465,-3.3520803,-3.1847133,-6.2278291 C01 [X(C16H17Br1N2O2S1)] -0.2709724 1.3559254 0.4387474 @ 0.000011085 -0.000002074 0.000002026 0.000005352 0.000009122 -0.000076222 0.000014999 -0.000021342 0.000033136 0.000004323 -0.000015608 0.000020791 -0.000008396 0.000033801 0.000027528 -0.000017620 0.000037776 0.000034380 0.000042048 -0.000022570 0.000010877 0.000009275 -0.000022476 -0.000015563 -0.000034200 -0.000003065 -0.000060286 -0.000011268 -0.000015292 -0.000002362 0.000000335 -0.000009039 0.000005747 -0.000066942 0.000023958 0.000043418 0.000025975 -0.000002212 -0.000020156 0.000006093 -0.000003353 -0.000003025 0.000023774 -0.000002787 -0.000002289 0.000020978 -0.000011602 -0.000020308 -0.000010907 0.000003311 0.000004082 0.000011001 0.000003248 -0.000016171 -0.000005023 -0.000001754 0.000012188 -0.000004955 0.000006323 -0.000000016 -0.000012050 -0.000003011 0.000005213 -0.000007708 0.000005188 0.000003781 -0.000016185 0.000003923 -0.000006843 -0.000000353 -0.000000422 -0.000005974 0.000006358 0.000001625 0.000003486 -0.000001514 0.000005262 -0.000003146 -0.000002737 0.000000465 0.000009126 -0.000000270 -0.000009159 0.000004301 -0.000008182 0.000012953 0.000011530 0.000007677 -0.000003598 0.000002011 0.000010627 -0.000000907 0.000005952 0.000013874 -0.000002044 -0.000011200 -0.000001404 0.000000962 0.000004734 -0.000000005 0.000005486 0.000009212 -0.000002504 -0.000003514 -0.000002824 -0.000000752 0.000002688 -0.000006099 0.000000293 -0.000001057 0.000004619 0.000002781 0.000000967 0.000002404 -0.000003872 -0.000000171 -0.000008058 364.1523999999998 AuxInfo=1/0/N:21,17,18,13,14,19,20,15,16,9,10,7,8,22,11,12,1,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1,21.1/rA:39BrSO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s5;s5;s6s7;s6s8;s6;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000259481 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H17BrN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.1523999999998 0 1 AuxInfo=1/0/N:21,17,18,13,14,19,20,15,16,9,10,7,8,22,11,12,1,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1,21.1/rA:39BrSO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s5;s5;s6s7;s6s8;s6;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29590.inp" -scrdir="/scratch/" chk=000259481-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 000259481 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 79 32 16 16 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 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000323 0.000067 0.078911 0.027485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.884114e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1841.4828154689 263 603 263 83 83 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1523999999998 AuxInfo=1/0/N:21,17,18,13,14,19,20,15,16,9,10,7,8,22,11,12,1,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1,21.1/rA:39BrSO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s5;s5;s6s7;s6s8;s6;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.603376 0.000000 7.218123 1.640465 0.000000 7.289377 1.631349 2.851937 0.000000 7.222452 1.932366 2.996068 2.830442 0.000000 9.924673 4.088423 4.122860 4.793557 2.937650 0.000000 8.539504 2.811149 3.815674 2.990519 1.493184 2.491872 0.000000 7.556192 2.832185 3.187078 4.106475 1.493489 2.480440 2.484589 0.000000 9.696566 3.462392 3.855902 3.700434 2.544877 1.480418 1.541217 2.896198 0.000000 8.879097 3.519988 3.289652 4.673211 2.576492 1.475322 2.931974 1.549143 2.457219 0.000000 11.281375 5.419149 5.233339 6.047844 4.358343 1.421365 3.777304 3.775312 2.513889 2.507041 0.000000 4.718324 1.885653 2.822887 2.866483 2.917981 5.564932 4.170866 3.598147 5.134656 4.722164 6.942199 0.000000 12.347546 6.358771 6.362486 6.700027 5.212227 2.473317 4.276481 4.884918 3.020552 3.815739 1.428274 7.952797 0.000000 11.753339 6.144412 5.612754 6.980382 5.266875 2.488316 4.975342 4.380689 3.742597 2.911532 1.426970 7.569959 2.444468 0.000000 4.239740 2.842466 4.115509 3.238494 3.456710 6.352923 4.529004 4.387352 5.769747 5.690167 7.769961 1.404285 8.637592 8.551030 0.000000 4.240106 2.822957 3.013375 4.027060 3.883898 6.190995 5.255498 4.101544 6.015796 5.087390 7.485299 1.403130 8.646112 7.874726 2.474533 0.000000 13.675218 7.690811 7.552193 8.036235 6.593556 3.764151 5.684014 6.156133 4.393794 4.969415 2.467794 9.297931 1.408216 2.817254 10.025816 9.922844 0.000000 13.146015 7.520772 6.942442 8.276566 6.638853 3.775805 6.226748 5.766900 4.919741 4.319546 2.468054 8.978338 2.815392 1.411797 9.954942 9.265965 2.431471 0.000000 2.916817 4.155521 5.228883 4.598001 4.713472 7.600746 5.860051 5.446080 7.123645 6.818684 9.013187 2.415678 9.925391 9.721390 1.412692 2.847531 11.305585 11.130485 0.000000 2.916573 4.143920 4.416912 5.184434 5.036446 7.467798 6.438968 5.220619 7.325759 6.326772 8.770961 2.416834 9.934443 9.134592 2.849266 1.414106 11.216121 10.521207 2.471448 0.000000 14.060237 8.217538 7.822469 8.758856 7.224875 4.290315 6.541476 6.544832 5.200409 5.190457 2.869503 9.772454 2.456673 2.457925 10.637600 10.217243 1.415502 1.412223 11.871747 11.498713 0.000000 1.957764 4.645680 5.327190 5.393533 5.353433 8.067737 6.670253 5.778074 7.781796 7.070021 9.437701 2.760565 10.490919 9.960373 2.435996 2.434665 11.828084 11.365294 1.413478 1.411544 12.243545 0.000000 8.850696 3.743611 4.805347 3.930995 2.076194 2.805392 1.107207 2.805492 2.188706 3.378963 3.950943 4.818845 4.258603 5.211266 4.974528 5.911694 5.634873 6.382093 6.201013 6.975922 6.578451 7.076882 0.000000 8.513749 2.798494 4.021094 2.361709 2.112534 3.445488 1.104049 3.410334 2.187797 3.904238 4.648048 4.155249 4.993796 5.877913 4.323373 5.391128 6.376114 7.090197 5.694879 6.543011 7.320314 6.646683 1.797935 0.000000 6.772953 2.858687 2.981790 4.374641 2.126603 3.434348 3.421272 1.105018 3.873983 2.190803 4.645185 3.143847 5.860036 5.013988 4.084833 3.310981 7.075418 6.396878 4.964917 4.353148 7.322194 5.054315 3.804188 4.205073 0.000000 7.828239 3.757682 4.283962 4.891998 2.071244 2.794186 2.799332 1.107685 3.352537 2.181641 3.949873 4.290812 4.912301 4.604199 4.831952 4.829446 6.145976 5.901996 5.777286 5.776829 6.584041 6.173241 2.667279 3.793407 1.788099 0.000000 9.645034 3.111499 3.229610 3.242850 2.877728 2.141903 2.174801 3.313754 1.115186 2.753137 3.018973 4.951871 3.624994 4.011975 5.727941 5.761137 4.879222 5.178493 7.107587 7.135975 5.555105 7.694244 3.097267 2.463580 4.091488 4.037383 0.000000 10.628232 4.411633 4.870108 4.347859 3.471361 2.127838 2.166413 3.894042 1.100480 3.408515 2.651917 6.089575 2.589879 4.017328 6.596877 7.050440 3.907330 4.968733 7.964846 8.345524 4.943101 8.722669 2.483277 2.542661 4.920440 4.171813 1.782477 0.000000 9.288797 4.490602 4.126003 5.739905 3.475739 2.113733 3.893332 2.153845 3.402029 1.103507 2.652184 5.470993 4.008744 2.612604 6.448799 5.649325 4.963490 3.928364 7.459386 6.782715 4.948752 7.583556 4.140156 4.923211 2.540728 2.417723 3.773622 4.225968 0.000000 8.802893 3.233830 2.528310 4.428772 2.955029 2.155125 3.408011 2.187594 2.800009 1.112314 3.008486 4.540934 4.345642 3.177297 5.687782 4.755727 5.422398 4.549796 6.823799 6.071538 5.524577 6.963731 4.110656 4.187558 2.463169 3.092448 2.633075 3.796418 1.797374 0.000000 12.221960 6.234252 6.498721 6.360876 5.011842 2.712927 3.847862 4.967448 2.781790 4.174338 2.193431 7.825022 1.095210 3.445003 8.354869 8.672795 2.161730 3.909902 9.664089 9.941506 3.438268 10.364328 3.706615 4.430793 6.024593 4.933606 3.520998 2.037626 4.551370 4.767656 0.000000 11.140701 5.827440 5.095942 6.860737 5.122804 2.744178 5.137889 4.064063 4.048615 2.575874 2.194792 7.115260 3.446166 1.094091 8.199960 7.243429 3.910504 2.162058 9.296290 8.467303 3.436302 9.393036 5.480393 6.062581 4.479092 4.408944 4.178431 4.572344 2.090962 2.639879 4.367121 0.000000 5.103025 2.963966 4.482280 2.892162 3.324677 6.214875 4.086180 4.520873 5.443473 5.800110 7.626399 2.179720 8.336490 8.560450 1.093875 3.459519 9.742362 9.936873 2.186268 3.942912 10.484371 3.436374 4.453755 3.693855 4.482248 4.879564 5.474785 6.135022 6.641406 5.896936 7.925463 8.346089 0.000000 5.112782 2.916624 2.488048 4.278483 4.063002 5.912820 5.393888 4.018198 5.882384 4.708007 7.100661 2.170951 8.343677 7.325221 3.454853 1.095052 9.547176 8.680599 3.941899 2.196275 9.714535 3.440766 6.139160 5.635154 3.166510 4.874737 5.522287 6.954631 5.203509 4.194046 8.495852 6.604323 4.346024 0.000000 14.493304 8.463766 8.436626 8.654402 7.331336 4.636329 6.277393 7.025104 5.056708 5.935091 3.453104 10.095360 2.164943 3.913476 10.735905 10.806667 1.096297 3.429217 12.034605 12.099314 2.180750 12.641437 6.138483 6.868424 7.995711 6.955666 5.570082 4.374210 5.983143 6.414981 2.470886 5.006787 10.363570 10.483617 0.000000 13.591216 8.181597 7.435482 9.043539 7.403635 4.652650 7.136832 6.409999 5.854682 4.944104 3.452918 9.562178 3.911654 2.167278 10.616042 9.706778 3.429790 1.096353 11.739017 10.926285 2.177862 11.858508 7.331030 8.018913 6.901356 6.572799 6.026167 5.992983 4.403503 5.056548 5.006239 2.469526 10.686877 9.034811 4.342925 0.000000 3.017845 5.021542 6.222252 5.236873 5.419210 8.348752 6.431954 6.244883 7.797548 7.670504 9.767680 3.414305 10.590757 10.557629 2.179370 3.940676 11.985064 11.958175 1.093206 3.458656 12.629963 2.183353 6.653163 6.178390 5.855500 6.454522 7.849961 8.556004 8.317542 7.756899 10.242617 10.193682 2.526327 5.035041 12.656394 12.611059 0.000000 3.018987 5.003694 4.989549 6.125536 5.909424 8.134556 7.343123 5.896284 8.120656 6.887658 9.370922 3.415217 10.605729 9.589518 3.942423 2.180978 11.835971 10.942727 3.459244 1.093229 12.006166 2.182058 7.891234 7.514293 4.923947 6.454932 7.894447 9.173053 7.224965 6.562338 10.700459 8.829058 5.036062 2.540930 12.764703 11.250173 4.357452 0.000000 15.129530 9.296733 8.856166 9.816970 8.319103 5.385092 7.616568 7.621112 6.268230 6.258092 3.964338 10.857829 3.449383 3.451301 11.731983 11.277778 2.187048 2.184758 12.963720 12.556299 1.094835 13.321349 7.626882 8.374219 8.377380 7.633954 6.595132 5.950764 5.957598 6.561673 4.339796 4.338066 11.576267 10.746488 2.521515 2.519329 13.722837 13.037934 0.000000 C16H17BrN2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1523999999998 AuxInfo=1/0/N:21,17,18,13,14,19,20,15,16,9,10,7,8,22,11,12,1,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,20.1,21.1/rA:39BrSO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s5;s5;s6s7;s6s8;s6;s2;s11;s11;s12;s12;s13;s14;s15;s16;s17s18;s1s19s20;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6999065 0.0637130 0.0618432 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= 14365 NPrTT= 71750 LenC2= 12131 LenP2D= 37549. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 263 RedAO= T EigKep= 8.60D-04 NBF= 263 NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263 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= 247 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1289.23607637698 -1288.73821737909 0.497858997894 -1289.43469645548 -0.696479076391 -1289.64588795411 -0.211191498624 -1289.80497744125 -0.159089487146 -1289.86602092526 -0.061043484009 -1289.87051174541 -0.004490820152 -1289.87592310652 -0.005411361110 -1289.87719996185 -0.001276855329 -1289.87726891163 -0.000068949775 -1289.87728032213 -0.000011410501 -1289.87728158828 -0.000001266152 -1289.87728203503 -0.000000446750 -1289.87728209050 -0.000000055469 -1289.87728210048 -0.000000009983 -1289.87728210180 -0.000000001317 -1289.87728210190 -0.000000000097 -1289.87728210187 0.000000000025 -1289.87728210 18 1.275529477137e+03 -6.698833571697e+03 2.291943996989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=612047149. IVT= 229723 IEndB= 229723 NGot= 939524096 MDV= 336676688 LenX= 336676688 LenY= 336607078 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= 34716 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523439 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=611829277. 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= 34716 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 119 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 7.15D+02 1.21D+01. AX will form 119 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.46D+02 3.17D+00. 117 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 8.38D-01 1.68D-01. 117 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 8.53D-04 4.78D-03. 92 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 2.02D-07 6.05D-05. 10 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.92D-11 7.45D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 5.11D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 575 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.527 -5.347 198.006 -4.159 -27.333 152.048 588.223 -11.569 453.599 -13.566 -91.822 354.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3957.200S 2018-02-21T03:38:13.000+01:00 -88.30114 -18.77454 -18.77304 -14.05210 -14.01982 -9.99336 -9.97508 -9.95503 -9.95349 -9.95190 -9.95176 -9.95176 -9.94470 -9.94411 -9.93965 -9.93752 -9.90213 -9.90174 -9.89906 -9.89806 -9.89391 -7.89246 -5.91242 -5.91067 -5.90942 -0.97809 -0.88596 -0.88331 -0.84329 -0.83351 -0.77921 -0.76304 -0.72354 -0.71921 -0.71598 -0.68217 -0.67064 -0.64911 -0.61254 -0.60881 -0.59603 -0.56701 -0.54641 -0.53889 -0.52263 -0.49503 -0.48767 -0.45929 -0.45648 -0.44435 -0.43693 -0.43369 -0.42973 -0.42449 -0.42057 -0.42007 -0.40598 -0.39847 -0.38682 -0.38238 -0.37692 -0.37438 -0.35954 -0.35722 -0.35270 -0.35040 -0.33849 -0.32822 -0.32243 -0.31165 -0.30668 -0.29416 -0.27435 -0.27176 -0.26616 -0.25649 -0.25301 -0.25092 -0.24758 -0.24529 -0.22132 -0.21712 -0.16681 -0.10577 -0.09206 -0.07964 -0.06595 -0.03367 -0.03267 -0.02264 -0.01609 0.00270 0.03267 0.04025 0.04620 0.06157 0.06550 0.08002 0.08952 0.09085 0.09583 0.09936 0.10244 0.11207 0.12150 0.12714 0.13290 0.13558 0.13859 0.14174 0.14391 0.15088 0.15714 0.16560 0.17089 0.17575 0.17725 0.18328 0.18561 0.18925 0.20204 0.21220 0.21662 0.22264 0.22539 0.23997 0.24971 0.26820 0.26979 0.27542 0.27922 0.28874 0.29526 0.30231 0.30439 0.30664 0.31632 0.31925 0.32341 0.32685 0.33297 0.34101 0.34600 0.34890 0.35163 0.35737 0.35931 0.36544 0.36910 0.37635 0.37727 0.38222 0.38354 0.38881 0.39524 0.39888 0.40148 0.40568 0.41502 0.42432 0.42800 0.43349 0.43845 0.44552 0.45062 0.46152 0.46386 0.47155 0.49062 0.49661 0.50794 0.50934 0.51814 0.54366 0.56460 0.57358 0.58070 0.58629 0.59633 0.61225 0.62629 0.62913 0.63836 0.63953 0.65508 0.65901 0.69405 0.70629 0.70898 0.71378 0.73146 0.74936 0.76344 0.77614 0.78669 0.81386 0.83011 0.84677 0.86902 0.87884 0.90187 0.91042 0.91825 0.93324 0.94417 0.95355 0.96255 0.96601 0.97621 0.99607 1.00282 1.00901 1.01322 1.03862 1.04319 1.06644 1.09118 1.11804 1.12846 1.13435 1.15287 1.16031 1.16669 1.17896 1.19692 1.23239 1.27070 1.29361 1.32278 1.33270 1.36822 1.41020 1.45817 1.48249 1.49007 1.54952 1.60245 5.07764 5.15139 5.18172 7.26907 7.54541 22.24380 22.29852 22.47666 22.49118 22.52953 22.54440 22.56124 22.57137 22.59039 22.60832 22.64221 22.64993 22.66228 22.68527 22.73553 22.77752 31.45533 31.56365 41.42980 41.44314 191.65222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Br S O O 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 H H H H H 0.044083 0.901261 -0.531127 -0.528564 -0.243066 -0.181361 -0.454036 -0.443649 -0.373815 -0.377034 0.476267 0.002717 -0.377020 -0.378755 -0.219201 -0.268370 -0.222256 -0.229035 -0.160040 -0.159477 -0.265746 -0.211147 0.252164 0.279158 0.242255 0.249337 0.244875 0.220526 0.223912 0.258024 0.216601 0.233107 0.281822 0.301767 0.220835 0.220339 0.263446 0.264179 0.227024 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 S O O N N C C C C C C C C C C C C C C C C 0.044083 0.901261 -0.531127 -0.528564 -0.243066 -0.181361 0.077286 0.047943 0.091585 0.104903 0.476267 0.002717 -0.160419 -0.145647 0.062621 0.033397 -0.001421 -0.008696 0.103406 0.104702 -0.038722 -0.211147 0.00000 4.21359377e-01 -6.58647036e-01 -1.22191200e+00 3.96527256e+02 -5.34652448e+00 1.98006319e+02 -4.15912438e+00 -2.73328870e+01 1.52047986e+02 -9.3710 -0.0008 -0.0001 0.0014 2.4184 5.3905 10.2443 18.0115 30.0759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9699 17.8698 30.0601 41.1690 54.4203 91.0729 93.0079 107.1702 120.9554 176.8551 182.2669 208.3640 220.5154 230.7711 262.0463 267.0275 303.4226 317.6977 320.7010 345.3295 384.4521 393.8610 406.5519 408.5001 414.8606 428.1647 463.7810 483.2048 507.6306 515.7696 561.7612 610.8382 613.6481 634.9702 687.7423 692.4883 703.3117 711.8097 757.0458 790.0000 799.4820 815.5870 819.7809 823.8410 844.0809 876.2305 913.9179 919.6470 928.2162 957.2780 958.5431 977.8860 978.5466 978.8625 982.6626 1016.4487 1021.1177 1031.8778 1041.8858 1047.8371 1054.6265 1087.6564 1089.6066 1104.9101 1123.8194 1171.4684 1174.6563 1177.7041 1197.7706 1198.2878 1226.8529 1265.6309 1282.2541 1291.8459 1321.4749 1336.3427 1342.6273 1352.2085 1360.2059 1373.6149 1375.4279 1376.9119 1384.1901 1422.6336 1429.9937 1445.5249 1446.6168 1466.1018 1474.3604 1494.7292 1562.8487 1580.4922 1590.7212 1616.7827 2912.3140 2940.1814 2991.1897 3000.4211 3057.4479 3062.5138 3073.8841 3093.0899 3122.3742 3128.3849 3146.6110 3153.9616 3155.8188 3163.0504 3168.3774 3177.2812 3182.1283 6.2978 6.6491 3.9853 5.7729 4.6352 5.8767 9.2764 3.6616 7.8815 5.6549 11.8479 4.9255 5.2363 6.6091 4.3410 4.3498 3.1132 3.9909 4.9630 5.4831 3.8580 3.0049 2.9340 2.9144 4.4140 3.3591 3.5092 5.2231 3.7641 2.9483 7.1859 7.1042 6.2128 2.2661 6.9083 1.8244 4.0921 3.9385 1.8655 13.2639 3.3951 1.5862 1.4250 1.3439 1.3314 1.4921 3.8238 6.1842 3.7027 1.3858 1.3536 1.3893 4.7173 4.1726 1.4992 2.3429 1.8539 2.1510 2.4553 7.4114 1.7917 1.8075 1.9311 1.3473 5.6115 1.0703 3.0757 1.1386 1.1144 1.1663 1.3831 1.2968 1.2293 1.2192 1.3457 1.2925 1.3310 1.4170 1.7886 2.7974 1.6189 10.6501 3.3468 1.0841 1.0845 2.5118 2.1012 1.0954 1.1202 2.2781 6.1203 5.9916 8.1959 6.0587 1.0724 1.0678 1.0611 1.0619 1.0930 1.1022 1.1010 1.0890 1.0842 1.0879 1.0925 1.0898 1.0939 1.0891 1.1006 1.0961 1.0977 0.0001 0.0013 0.0021 0.0058 0.0081 0.0287 0.0473 0.0248 0.0679 0.1042 0.2319 0.1260 0.1500 0.2074 0.1756 0.1827 0.1689 0.2373 0.3007 0.3852 0.3360 0.2746 0.2857 0.2865 0.4476 0.3628 0.4447 0.7185 0.5715 0.4621 1.3361 1.5618 1.3784 0.5383 1.9252 0.5155 1.1926 1.1757 0.6299 4.8773 1.2786 0.6217 0.5642 0.5374 0.5589 0.6749 1.8818 3.0816 1.8796 0.7482 0.7328 0.7827 2.6614 2.3556 0.8529 1.4262 1.1389 1.3494 1.5704 4.7944 1.1742 1.2598 1.3508 0.9691 4.1756 0.8654 2.5005 0.9304 0.9419 0.9867 1.2266 1.2239 1.1909 1.1988 1.3846 1.3599 1.4136 1.5266 1.9498 3.1098 1.8044 11.8964 3.7780 1.2927 1.3067 3.0923 2.5908 1.3873 1.4347 2.9988 8.8075 8.8181 12.2190 9.3312 5.3591 5.4385 5.5938 5.6325 6.0198 6.0905 6.1293 6.1386 6.2279 6.2728 6.3735 6.3871 6.4188 6.4200 6.5095 6.5192 6.5491 0.0565 0.1427 0.0785 0.2062 1.7937 0.8596 2.2588 2.1756 1.9639 5.4762 2.3268 1.4790 9.1982 1.6117 0.5512 21.9793 4.5313 37.8740 17.7814 23.7178 0.6699 4.0710 0.4037 1.5125 5.0694 0.4450 15.5210 42.4759 57.1390 30.9595 62.0670 0.7146 0.6798 67.3789 68.4933 40.3394 8.8610 9.8399 73.4143 96.0672 21.8304 0.9075 5.3785 20.5572 32.7134 4.1028 56.9374 57.5333 23.6895 0.1358 0.0454 0.7662 60.8723 2.9354 6.9723 24.9175 7.4066 11.6684 1.6740 80.5262 0.9496 2.1624 9.3734 6.2162 14.7924 0.3038 5.0641 16.9174 21.1813 13.2552 189.8701 35.0395 1.7406 5.9277 0.8096 1.7428 4.9829 6.0989 37.3540 20.0162 39.6899 2.4303 20.8072 28.1230 9.2609 2.0358 66.2203 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