Gaussian 09 GINC-KIMIK2032 CBGUSER 000242937 EM64L-G09RevD.01 21-Jan-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 508.1201999999998 0 1 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,11,12,13,14,25,26,15,16,1,2,9,10,5,6,7,8,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:42BrBrSSO1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s9;s10s11;s10s12;s3;s4;s15;s16;s15;s16;s17;s18;s19;s20;s1s21s23;s2s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16834.inp" -scrdir="/scratch/" chk=000242937.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 000242937 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 79 79 32 32 16 16 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 78.9183361 78.9183361 31.9720718 31.9720718 15.9949146 15.9949146 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 3 3 0 0 0 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 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 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 R42 R43 R44 1 2 3 3 3 3 4 4 4 4 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 5 6 9 15 7 8 10 16 11 12 13 14 13 27 28 14 29 30 31 32 33 34 17 19 18 20 21 35 22 36 23 37 24 38 25 39 26 40 25 41 26 42 1.9113 1.9113 1.4486 1.4536 1.7339 1.7352 1.4486 1.4536 1.7339 1.7352 1.4895 1.4885 1.4895 1.4885 1.5449 1.1168 1.1159 1.5459 1.1224 1.1096 1.1168 1.1159 1.1224 1.1096 1.3987 1.3972 1.3987 1.3972 1.398 1.0982 1.398 1.0982 1.3999 1.0952 1.3999 1.0952 1.3976 1.0913 1.3976 1.0913 1.3963 1.0914 1.3963 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 5 5 5 6 6 9 7 7 7 8 8 10 3 3 11 4 4 13 9 9 9 13 13 27 9 9 9 14 14 29 10 10 10 11 11 31 10 10 10 12 12 33 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 1 1 21 2 2 22 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 6 9 15 9 15 15 8 10 16 10 16 16 11 12 12 13 14 14 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 17 19 19 18 20 20 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 25 41 41 26 42 42 21 23 23 22 24 24 119.5257 106.3977 110.0983 109.0989 108.0689 102.281 119.5261 106.3978 110.0981 109.0983 108.0691 102.281 115.0558 115.1733 111.4855 115.0557 115.173 111.4853 113.0295 109.5575 107.5139 109.9482 110.4915 106.0375 111.9842 107.8466 110.1426 109.9249 110.5801 106.1593 113.0293 109.5575 107.5138 109.948 110.4918 106.0378 111.984 107.8465 110.1422 109.9254 110.5799 106.1597 119.3925 120.2062 120.396 119.3926 120.206 120.396 120.1361 120.1381 119.7255 120.1361 120.1381 119.7254 120.0536 120.5782 119.3682 120.0535 120.5782 119.3682 118.8126 120.1855 121.0017 118.8125 120.1855 121.0018 118.8698 120.0988 121.0313 118.8697 120.0988 121.0314 119.1069 119.1618 121.7312 119.1069 119.1618 121.7313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 5 5 6 6 15 15 5 5 6 6 9 9 7 7 8 8 16 16 7 7 8 8 10 10 3 3 3 12 12 12 3 3 3 11 11 11 4 4 4 14 14 14 4 4 4 13 13 13 9 9 9 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 35 35 16 16 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 42 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 11 12 11 12 11 12 17 19 17 19 17 19 13 14 13 14 13 14 18 20 18 20 18 20 13 27 28 13 27 28 14 29 30 14 29 30 11 31 32 11 31 32 12 33 34 12 33 34 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 21 35 21 35 23 37 23 37 22 36 22 36 24 38 24 38 25 39 25 39 26 40 26 40 25 41 25 41 26 42 26 42 1 23 1 23 2 24 2 24 1 21 1 21 2 22 2 22 27.0415 158.8361 -103.1638 28.6308 142.5503 -85.6551 -129.6957 49.4646 2.4773 -178.3625 117.5175 -63.3223 27.0356 158.8296 -103.1698 28.6242 142.5442 -85.6618 -129.7023 49.4581 2.4712 -178.3684 117.5108 -63.3288 82.1722 -40.813 -155.6184 -51.3489 -174.3342 70.8604 -79.8585 159.0727 43.6357 53.6046 -67.4642 177.0988 82.1703 -40.8145 -155.6201 -51.3502 -174.335 70.8593 -79.8567 159.074 43.6368 53.6059 -67.4634 177.0994 50.6759 173.4438 -69.8511 173.4441 -63.788 52.9171 -69.8512 52.9167 169.6218 -55.3699 64.4902 -178.6169 64.4901 -175.6498 -58.7568 -178.6176 -58.7575 58.1355 179.4354 -0.3385 0.2767 -179.4971 -179.4854 0.4506 -0.3337 179.6023 179.4356 -0.338 0.2769 -179.4968 -179.4857 0.4501 -0.3338 179.602 -0.054 -179.884 179.7208 -0.1092 -0.0541 -179.8841 179.7205 -0.1095 0.1665 -179.9374 -179.7703 0.1258 0.1664 -179.9374 -179.7701 0.1261 179.8881 -0.1132 -0.2833 179.7154 179.8881 -0.1132 -0.2833 179.7154 -179.9443 0.0571 0.1606 -179.8381 -179.9442 0.0572 0.1607 -179.838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 252 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 42 42 42 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= 18915 NPrTT= 93227 LenC2= 15519 LenP2D= 46573. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 310 RedAO= T EigKep= 7.29D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00442 0.00670 0.00722 0.00785 0.00867 0.01228 0.01781 0.01786 0.01996 0.02088 0.02104 0.02106 0.02110 0.02112 0.02112 0.02113 0.02117 0.02117 0.02118 0.02119 0.02124 0.02126 0.02130 0.02131 0.02166 0.02437 0.03621 0.03689 0.04137 0.04518 0.05194 0.05547 0.05709 0.05736 0.08122 0.08285 0.09040 0.09631 0.09668 0.09720 0.09870 0.10028 0.10422 0.10740 0.11304 0.12090 0.12220 0.12723 0.13013 0.14740 0.14913 0.15965 0.15993 0.15996 0.16000 0.16000 0.16000 0.16003 0.16054 0.17058 0.17621 0.17712 0.18116 0.18250 0.19103 0.20091 0.20398 0.22000 0.22013 0.23010 0.23124 0.23962 0.23994 0.24478 0.24982 0.24999 0.25000 0.25033 0.26255 0.27109 0.28370 0.31036 0.31320 0.31547 0.31890 0.31969 0.31988 0.32072 0.32152 0.32266 0.32309 0.32647 0.32711 0.33621 0.33877 0.33913 0.34219 0.34221 0.34647 0.34649 0.34665 0.34666 0.35469 0.41878 0.41885 0.41996 0.42029 0.44510 0.45754 0.45918 0.46022 0.46051 0.46057 0.46137 0.46670 0.49734 0.94122 0.94336 0.96558 RFO step: Lambda=-7.67187830D-08. 1 2 0.00104647 0.00000049 0.00000020 0.00000005 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 R42 R43 R44 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 A73 A74 A75 A76 A77 A78 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 D107 D108 D109 D110 D111 D112 D113 D114 3.69788 3.69787 3.08095 3.10616 3.65284 3.55883 3.08095 3.10616 3.65289 3.55883 2.82211 2.82142 2.82215 2.82149 2.92458 2.08634 2.09388 2.93396 2.09251 2.08785 2.08634 2.09388 2.09251 2.08785 2.65170 2.65398 2.65170 2.65398 2.67168 2.06922 2.67168 2.06922 2.66979 2.06706 2.66978 2.06706 2.66786 2.06580 2.66786 2.06580 2.67132 2.06584 2.67132 2.06584 2.10949 1.83099 1.91345 1.97577 1.85423 1.74608 2.10947 1.83099 1.91343 1.97584 1.85421 1.74607 1.91142 1.93085 1.97602 1.91153 1.93101 1.97608 2.00109 1.88473 1.83744 1.92234 1.92693 1.88640 1.99505 1.83943 1.90378 1.91176 1.92249 1.88703 2.00116 1.88477 1.83737 1.92236 1.92687 1.88639 1.99513 1.83939 1.90381 1.91168 1.92252 1.88699 2.04853 2.07487 2.15901 2.04854 2.07486 2.15901 2.06174 2.09820 2.12302 2.06174 2.09821 2.12301 2.05957 2.11354 2.11006 2.05957 2.11354 2.11006 2.07709 2.10013 2.10596 2.07709 2.10013 2.10596 2.07890 2.09907 2.10521 2.07890 2.09907 2.10521 2.07705 2.07612 2.12999 2.07705 2.07612 2.12999 0.61612 2.80608 -1.71856 0.47140 2.59871 -1.49452 -2.40324 0.69750 -0.09659 3.00414 1.96162 -1.22083 0.61579 2.80600 -1.71893 0.47129 2.59835 -1.49462 -2.40327 0.69748 -0.09667 3.00408 1.96160 -1.22084 1.36053 -0.78949 -2.80143 -0.80319 -2.95321 1.31803 -1.33976 2.84334 0.82083 0.81331 -1.28678 2.97389 1.36127 -0.78885 -2.80077 -0.80277 -2.95290 1.31837 -1.34047 2.84271 0.82025 0.81289 -1.28712 2.97361 0.80730 2.93712 -1.26415 2.93700 -1.21637 0.86554 -1.26423 0.86558 2.94750 -0.82939 1.22985 -2.98003 1.22990 -2.99405 -0.92074 -2.97990 -0.92067 1.15264 3.11009 -0.00923 0.01150 -3.10782 -3.11006 0.02433 -0.01208 3.12231 3.11012 -0.00922 0.01151 -3.10782 -3.11008 0.02431 -0.01209 3.12230 -0.00195 -3.13869 3.11704 -0.01970 -0.00196 -3.13870 3.11705 -0.01970 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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 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00050 -0.00034 -0.00056 -0.00040 -0.00052 -0.00036 -0.00029 -0.00027 -0.00033 -0.00030 -0.00029 -0.00026 -0.00034 -0.00034 -0.00038 -0.00038 -0.00034 -0.00034 -0.00029 -0.00027 -0.00029 -0.00027 -0.00030 -0.00028 0.00032 0.00032 0.00023 0.00012 0.00012 0.00003 -0.00026 -0.00023 -0.00024 -0.00003 0.00000 -0.00001 -0.00016 -0.00009 -0.00019 -0.00015 -0.00008 -0.00019 0.00019 0.00018 0.00013 0.00024 0.00022 0.00017 -0.00005 -0.00005 -0.00004 0.00003 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00014 -0.00007 -0.00013 -0.00011 -0.00003 -0.00009 -0.00021 -0.00014 -0.00019 0.00024 0.00002 0.00022 0.00000 -0.00013 -0.00004 -0.00010 -0.00002 0.00023 0.00002 0.00021 0.00000 -0.00012 -0.00003 -0.00010 -0.00002 -0.00018 -0.00017 0.00004 0.00005 -0.00017 -0.00016 0.00004 0.00005 -0.00004 0.00009 -0.00013 0.00001 -0.00004 0.00009 -0.00012 0.00001 0.00003 0.00004 0.00001 0.00003 0.00003 0.00004 0.00001 0.00003 0.00009 0.00007 -0.00004 -0.00006 0.00009 0.00007 -0.00005 -0.00006 0.00001 0.00002 -0.00016 -0.00009 -0.00015 0.00053 -0.00016 -0.00009 -0.00019 0.00053 0.00009 0.00005 0.00004 -0.00003 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00010 -0.00012 -0.00014 -0.00004 0.00011 0.00011 0.00011 -0.00010 -0.00023 0.00000 0.00012 0.00009 0.00020 -0.00002 -0.00004 0.00001 -0.00009 -0.00001 0.00007 -0.00003 0.00004 -0.00003 -0.00006 0.00006 -0.00005 0.00005 -0.00004 0.00000 -0.00003 -0.00010 0.00002 0.00005 0.00002 0.00005 -0.00004 -0.00004 0.00000 0.00002 0.00006 -0.00005 0.00003 -0.00007 0.00001 0.00006 -0.00008 0.00001 0.00006 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00036 -0.00019 -0.00046 -0.00028 -0.00042 -0.00024 -0.00039 -0.00039 -0.00039 -0.00039 -0.00051 -0.00051 -0.00004 -0.00017 -0.00009 -0.00023 -0.00007 -0.00021 -0.00039 -0.00040 -0.00033 -0.00033 -0.00053 -0.00053 0.00039 0.00028 0.00033 0.00008 -0.00003 0.00001 -0.00046 -0.00042 -0.00039 -0.00021 -0.00016 -0.00013 -0.00052 -0.00049 -0.00048 -0.00044 -0.00041 -0.00040 0.00041 0.00036 0.00032 0.00030 0.00025 0.00021 0.00026 0.00024 0.00023 0.00039 0.00036 0.00036 0.00033 0.00031 0.00030 0.00000 0.00002 0.00005 -0.00005 -0.00003 0.00000 -0.00011 -0.00009 -0.00006 0.00006 0.00001 0.00005 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 3.69789 3.69789 3.08079 3.10607 3.65270 3.55935 3.08079 3.10607 3.65270 3.55935 2.82220 2.82147 2.82219 2.82145 2.92453 2.08633 2.09388 2.93393 2.09249 2.08785 2.08633 2.09388 2.09249 2.08785 2.65170 2.65395 2.65170 2.65395 2.67168 2.06922 2.67168 2.06922 2.66982 2.06706 2.66982 2.06706 2.66789 2.06581 2.66789 2.06581 2.67131 2.06584 2.67131 2.06584 2.10957 1.83109 1.91333 1.97564 1.85420 1.74619 2.10958 1.83110 1.91333 1.97561 1.85420 1.74619 1.91151 1.93106 1.97600 1.91149 1.93102 1.97599 2.00108 1.88480 1.83741 1.92239 1.92691 1.88635 1.99511 1.83938 1.90383 1.91172 1.92248 1.88700 2.00107 1.88479 1.83742 1.92238 1.92692 1.88635 1.99509 1.83939 1.90382 1.91174 1.92247 1.88701 2.04846 2.07488 2.15907 2.04846 2.07487 2.15907 2.06171 2.09822 2.12303 2.06171 2.09822 2.12303 2.05953 2.11357 2.11006 2.05953 2.11357 2.11006 2.07709 2.10014 2.10594 2.07709 2.10014 2.10594 2.07890 2.09906 2.10523 2.07890 2.09906 2.10523 2.07704 2.07613 2.13000 2.07704 2.07613 2.13000 0.61576 2.80589 -1.71902 0.47112 2.59829 -1.49476 -2.40363 0.69711 -0.09698 3.00376 1.96111 -1.22134 0.61575 2.80583 -1.71902 0.47106 2.59828 -1.49483 -2.40366 0.69709 -0.09700 3.00375 1.96107 -1.22137 1.36093 -0.78920 -2.80110 -0.80311 -2.95324 1.31805 -1.34022 2.84293 0.82044 0.81310 -1.28694 2.97376 1.36075 -0.78935 -2.80125 -0.80321 -2.95331 1.31797 -1.34006 2.84307 0.82057 0.81319 -1.28687 2.97382 0.80757 2.93736 -1.26392 2.93738 -1.21601 0.86590 -1.26390 0.86589 2.94780 -0.82938 1.22987 -2.97997 1.22985 -2.99408 -0.92074 -2.98001 -0.92076 1.15259 3.11015 -0.00922 0.01155 -3.10781 -3.11009 0.02429 -0.01211 3.12227 3.11015 -0.00921 0.01155 -3.10781 -3.11010 0.02429 -0.01211 3.12227 -0.00198 -3.13872 3.11705 -0.01969 -0.00198 -3.13872 3.11704 -0.01969 0.00310 -3.13970 -3.13130 0.00908 0.00310 -3.13970 -3.13130 0.00908 -3.14140 -0.00656 -0.00468 3.13016 -3.14140 -0.00656 -0.00468 3.13016 3.14084 0.00599 0.00046 -3.13439 3.14084 0.00599 0.00046 -3.13439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000013 0.004201 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.079696e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 3 4 4 4 4 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 5 6 9 15 7 8 10 16 11 12 13 14 13 27 28 14 29 30 31 32 33 34 17 19 18 20 21 35 22 36 23 37 24 38 25 39 26 40 25 41 26 42 1.9568 1.9568 1.6304 1.6437 1.933 1.8833 1.6304 1.6437 1.933 1.8833 1.4934 1.493 1.4934 1.4931 1.5476 1.104 1.108 1.5526 1.1073 1.1048 1.104 1.108 1.1073 1.1048 1.4032 1.4044 1.4032 1.4044 1.4138 1.095 1.4138 1.095 1.4128 1.0938 1.4128 1.0938 1.4118 1.0932 1.4118 1.0932 1.4136 1.0932 1.4136 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 5 5 5 6 6 9 7 7 7 8 8 10 3 3 11 4 4 13 9 9 9 13 13 27 9 9 9 14 14 29 10 10 10 11 11 31 10 10 10 12 12 33 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 1 1 21 2 2 22 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 24 24 24 25 25 25 26 26 26 6 9 15 9 15 15 8 10 16 10 16 16 11 12 12 13 14 14 13 27 28 27 28 28 14 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 17 19 19 18 20 20 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 25 41 41 26 42 42 21 23 23 22 24 24 120.8646 104.9083 109.6326 113.2035 106.2397 100.043 120.864 104.9082 109.6314 113.2072 106.2383 100.0424 109.5165 110.6298 113.2179 109.5224 110.6387 113.221 114.654 107.9869 105.2775 110.1422 110.4052 108.0829 114.3081 105.3917 109.0785 109.5357 110.1503 108.1186 114.6582 107.9892 105.2737 110.1434 110.4018 108.0822 114.3128 105.3894 109.0802 109.5313 110.1524 108.1163 117.3722 118.8812 123.702 117.3727 118.8805 123.7021 118.1291 120.2183 121.6399 118.129 120.2185 121.6398 118.0045 121.0967 120.8974 118.0045 121.0969 120.8973 119.0085 120.3284 120.6625 119.0085 120.3284 120.6625 119.1121 120.268 120.6198 119.1121 120.268 120.6199 119.0064 118.9531 122.0395 119.0064 118.953 122.0395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 5 5 6 6 15 15 5 5 6 6 9 9 7 7 8 8 16 16 7 7 8 8 10 10 3 3 3 12 12 12 3 3 3 11 11 11 4 4 4 14 14 14 4 4 4 13 13 13 9 9 9 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 35 35 16 16 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 9 9 9 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 11 12 11 12 11 12 17 19 17 19 17 19 13 14 13 14 13 14 18 20 18 20 18 20 13 27 28 13 27 28 14 29 30 14 29 30 11 31 32 11 31 32 12 33 34 12 33 34 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 21 35 21 35 23 37 23 37 22 36 22 36 24 38 24 38 25 39 25 39 26 40 26 40 25 41 25 41 26 42 26 42 1 23 1 23 2 24 2 24 1 21 1 21 2 22 2 35.3011 160.7765 -98.4661 27.0093 148.895 -85.6296 -137.6954 39.9638 -5.5344 172.1248 112.3925 -69.9483 35.282 160.772 -98.4872 27.0028 148.8745 -85.6355 -137.6972 39.9627 -5.5388 172.1211 112.3914 -69.9487 77.9528 -45.2342 -160.5101 -46.0194 -169.2064 75.5176 -76.7625 162.9116 47.0299 46.599 -73.7269 170.3914 77.9952 -45.1979 -160.4723 -45.9954 -169.1886 75.5371 -76.8032 162.8752 46.9967 46.5752 -73.7464 170.375 46.2551 168.2844 -72.4304 168.2776 -69.6931 49.592 -72.4351 49.5943 168.8794 -47.5203 70.4651 -170.743 70.4681 -171.5464 -52.7546 -170.7357 -52.7503 66.0416 178.1951 -0.5287 0.6589 -178.0649 -178.1935 1.3941 -0.6923 178.8953 178.1966 -0.5282 0.6597 -178.0651 -178.1947 1.3927 -0.6928 178.8947 -0.1117 -179.8336 178.593 -1.1289 -0.112 -179.8343 178.5936 -1.1287 0.1783 -179.8928 -179.4101 0.5188 0.1782 -179.8929 -179.4101 0.5188 -179.989 -0.3756 -0.268 179.3453 -179.9891 -0.3759 -0.2678 179.3455 179.9551 0.3415 0.0264 -179.5872 179.9555 0.342 0.0268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 508.1201999999998 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,11,12,13,14,25,26,15,16,1,2,9,10,5,6,7,8,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:42BrBrSSO1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s9;s10s11;s10s12;s3;s4;s15;s16;s15;s16;s17;s18;s19;s20;s1s21s23;s2s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.589929 0.000000 6.420192 10.647080 0.000000 10.646939 6.420193 5.463686 0.000000 7.049278 11.409674 1.448628 6.032588 0.000000 7.001846 9.917801 1.453644 5.534950 2.507415 0.000000 11.409497 7.049278 6.032520 1.448628 6.283166 6.303441 0.000000 9.917617 7.001853 5.534943 1.453644 6.303496 5.730527 2.507419 0.000000 7.009391 9.753437 1.733931 4.034990 2.554062 2.601735 4.614008 3.935002 0.000000 9.753355 7.009386 4.035025 1.733928 4.614130 3.935011 2.554061 2.601722 2.953311 0.000000 8.292334 9.509019 2.722609 3.446548 2.846916 3.552374 3.585759 3.713300 1.489485 2.530920 0.000000 7.349632 8.674432 2.723548 3.404610 3.865735 2.921328 4.399003 3.057010 1.488479 2.515547 2.461342 0.000000 9.509039 8.292263 3.446576 2.722605 3.585882 3.713254 2.846883 3.552414 2.530924 1.489483 1.544874 2.905920 0.000000 8.674290 7.349753 3.404644 2.723538 4.399102 3.057061 3.865708 2.921268 2.515553 1.488475 2.905920 1.545861 2.461335 0.000000 4.685096 11.840752 1.735176 6.647425 2.614742 2.586226 7.313639 6.378732 2.701347 5.422596 3.975095 3.439442 4.992589 4.541550 0.000000 11.840664 4.685096 6.647491 1.735177 7.313759 6.378819 2.614740 2.586230 5.422620 2.701346 4.992567 4.541608 3.975056 3.439511 7.868484 0.000000 4.169725 12.045780 2.710976 7.408533 3.738534 2.877681 8.254697 7.074011 3.748337 6.147233 5.136765 4.055626 5.960529 5.017488 1.398680 8.427954 0.000000 12.045617 4.169725 7.408551 2.710978 8.254771 7.074038 3.738572 2.877687 6.147240 3.748280 5.960516 5.017511 5.136708 4.055608 8.427898 1.398679 8.837242 0.000000 4.171537 12.778705 2.720770 7.173514 3.129415 3.879469 7.683422 6.775228 3.220330 6.160146 4.282880 4.142034 5.582943 5.450521 1.397223 8.571943 2.426140 9.132767 0.000000 12.778720 4.171538 7.173661 2.720768 7.683615 6.775419 3.129364 3.879473 6.160214 3.220392 5.582912 5.450650 4.282845 4.142214 8.572035 1.397223 9.132921 2.426139 9.361806 0.000000 2.864432 13.157128 4.014757 8.538728 4.913638 4.273365 9.403395 8.039736 4.890222 7.400739 6.291589 5.138661 7.242565 6.231409 2.423669 9.579045 1.398016 9.877139 2.807528 10.371669 0.000000 13.157001 2.864433 8.538780 4.014759 9.403496 8.039806 4.913668 4.273372 7.400771 4.890176 7.242551 6.231473 6.291522 5.138684 9.579028 2.423669 9.877183 1.398016 10.371551 2.807529 10.916913 0.000000 2.864164 13.835758 4.022361 8.335006 4.466291 5.007992 8.903850 7.776777 4.496497 7.412343 5.612785 5.207789 6.934344 6.587696 2.423029 9.707312 2.806012 10.144298 1.399895 10.575785 2.440455 11.369114 0.000000 13.835796 2.864163 8.335173 4.022362 8.904057 7.776993 4.466256 5.007998 7.412428 4.496541 6.934317 6.587849 5.612736 5.207972 9.707427 2.423030 10.144482 2.806012 10.575803 1.399896 11.369264 2.440455 11.758784 0.000000 1.911251 13.993827 4.508949 8.936380 5.186780 5.143359 9.675179 8.339957 5.174048 7.939035 6.470091 5.614131 7.642569 6.904687 2.773848 10.148261 2.406475 10.469511 2.407693 11.017102 1.397617 11.604036 1.396327 12.103859 0.000000 13.993796 1.911252 8.936499 4.508949 9.675339 8.340112 5.186778 5.143364 7.939101 5.174043 7.642547 6.904808 6.470026 5.614242 10.148321 2.773846 10.469640 2.406475 11.017062 2.407692 11.604127 1.397617 12.103795 1.396326 12.356535 0.000000 8.311912 10.439948 2.796507 4.430877 2.347238 3.841142 4.322517 4.775128 2.139988 3.483306 1.116814 3.424584 2.193440 3.901437 4.024305 5.965504 5.309910 7.009062 4.158077 6.421876 6.432723 8.271926 5.515642 7.778786 6.496941 8.587954 0.000000 8.546303 9.563320 3.632669 3.204462 3.798824 4.525731 3.190914 3.227419 2.112851 2.885454 1.115886 2.775506 2.199728 3.380424 4.598513 4.905225 5.777427 5.786015 4.662094 5.660462 6.802177 7.138744 5.879197 7.038025 6.824804 7.659307 1.783554 0.000000 7.632527 8.626688 3.652543 3.092381 4.670683 4.028782 4.073831 2.325757 2.121195 2.818190 2.753609 1.122432 3.319167 2.198218 4.155303 4.353640 4.821060 4.685125 4.570837 5.461632 5.731776 5.987265 5.521715 6.616865 6.020777 6.819194 3.775028 2.596937 0.000000 6.594298 9.103679 2.825547 4.365525 4.187314 2.818663 5.460436 3.863286 2.141064 3.473651 3.424549 1.109562 3.921889 2.196970 3.067620 5.303875 3.337756 5.579810 3.901001 6.229680 4.320561 6.694729 4.771582 7.248776 4.929100 7.433756 4.261594 3.773691 1.784432 0.000000 10.440001 8.311759 4.430900 2.796512 4.322632 4.775070 2.347230 3.841216 3.483307 2.139985 2.193437 3.901437 1.116814 3.424577 5.965539 4.024224 7.009082 5.309843 6.421934 4.157937 8.271955 6.432624 7.778846 5.515486 8.588002 6.496803 2.559783 2.497534 4.115534 4.962956 0.000000 9.563350 8.546221 3.204503 3.632670 3.191095 3.227342 3.798829 4.525749 2.885463 2.112848 2.199732 3.380417 1.115886 2.775488 4.905260 4.598476 5.786004 5.777342 5.660541 4.662094 7.138740 6.802082 7.038093 5.879172 7.659340 6.824733 2.497545 3.121801 4.061819 4.223673 1.783556 0.000000 8.626562 7.632649 3.092434 3.652538 4.073964 2.325812 4.670675 4.028723 2.818205 2.121191 3.319164 2.198224 2.753593 1.122432 4.353597 4.155366 4.685083 4.821014 5.461550 4.571044 5.987188 5.731773 6.616755 5.521925 6.819089 6.020887 4.115529 4.061822 3.128571 2.535848 3.775011 2.596905 0.000000 9.103468 6.594487 4.365558 2.825538 5.460530 3.863364 4.187304 2.818560 3.473656 2.141056 3.921889 2.196968 3.424541 1.109563 5.303793 3.067729 5.579777 3.337749 6.229500 3.901248 6.694636 4.320618 7.248558 4.771842 7.433580 4.929277 4.962956 4.223680 2.535834 2.535481 4.261586 3.773672 1.784437 0.000000 5.028432 11.458499 2.857527 7.312916 3.986853 2.445505 8.250514 7.090292 3.990034 5.946648 5.353432 4.070751 5.906421 4.726505 2.169093 8.139902 1.098248 8.527137 3.421065 8.750857 2.164072 9.459604 3.904248 9.663058 3.404310 9.974761 5.620218 6.098982 4.971475 3.300923 6.995658 5.608612 4.206416 5.202286 0.000000 11.458245 5.028431 7.312869 2.857530 8.250532 7.090241 3.986918 2.445511 5.946619 3.989942 5.906417 4.726458 5.353379 4.070638 8.139770 2.169092 8.527055 1.098248 8.750628 3.421064 9.459473 2.164072 9.662791 3.904248 9.974545 3.404309 6.995658 5.608663 4.206415 5.202221 5.620191 6.098881 4.971327 3.300771 8.304176 0.000000 5.023448 12.802649 2.881652 6.888738 2.913323 4.255568 7.206410 6.553944 3.066090 5.977891 3.791611 4.228115 5.215522 5.522171 2.169931 8.410203 3.421421 9.070876 1.095200 9.179408 3.902713 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0.000000 7.301519 11.862759 1.630366 6.255228 0.000000 7.215994 10.151780 1.643708 5.773258 2.847710 0.000000 11.864155 7.301496 6.255090 1.630366 6.520749 6.626011 0.000000 10.154626 7.215971 5.774398 1.643709 6.627281 6.142270 2.847701 0.000000 7.232086 9.931932 1.933002 4.046988 2.831286 2.990313 4.763837 3.985495 0.000000 9.931466 7.232044 4.046031 1.933024 4.763076 3.983746 2.831303 2.990394 2.990179 0.000000 8.565532 9.711464 2.809897 3.462391 2.995660 3.791221 3.701722 3.820252 1.493396 2.560069 0.000000 7.518239 8.798075 2.828302 3.467298 4.108236 3.181928 4.639492 3.200316 1.493030 2.559020 2.493468 0.000000 9.711139 8.565335 3.461632 2.810032 3.701068 3.819031 2.995681 3.791613 2.559991 1.493417 1.547622 2.936036 0.000000 8.797285 7.518423 3.466482 2.828498 4.638925 3.198965 4.108363 3.182230 2.558923 1.493066 2.936029 1.552585 2.493560 0.000000 4.716809 12.087837 1.883251 6.856314 2.875404 2.824849 7.672494 6.628648 2.924515 5.547048 4.184423 3.572981 5.141591 4.650188 0.000000 12.088667 4.716805 6.855717 1.883251 7.671961 6.626715 2.875385 2.824824 5.547783 2.924519 5.142133 4.651052 4.184389 3.573222 8.126982 0.000000 4.239012 12.120033 2.818800 7.504991 4.025436 3.009515 8.518304 7.220778 3.897927 6.145782 5.266543 4.085254 6.014404 5.003593 1.403218 8.536471 0.000000 12.121463 4.239011 7.504764 2.818809 8.518139 7.219195 4.025436 3.009498 6.146786 3.897926 6.015099 5.004683 5.266593 4.085519 8.536912 1.403219 8.787884 0.000000 4.239580 13.099562 2.841475 7.459824 3.262475 4.120136 8.121760 7.084030 3.454326 6.370896 4.549715 4.346775 5.787184 5.624795 1.404426 8.918628 2.475566 9.337126 0.000000 13.099571 4.239577 7.458575 2.841466 8.120504 7.081399 3.262428 4.120108 6.371241 3.454317 5.787450 5.625409 4.549506 4.346967 8.917902 1.404426 9.335924 2.475568 9.775955 0.000000 2.915730 13.205215 4.139756 8.661828 5.187113 4.413247 9.710757 8.189539 5.050168 7.437026 6.455615 5.196359 7.328936 6.241015 2.416288 9.699029 1.413792 9.829376 2.850155 10.580740 0.000000 13.206298 2.915729 8.661273 4.139762 9.710227 8.187554 5.187108 4.413230 7.437878 5.050149 7.329522 6.242030 6.455586 5.196598 9.699107 2.416287 9.828962 1.413792 10.581614 2.850156 10.857359 0.000000 2.916441 14.106870 4.153535 8.621205 4.619659 5.231437 9.363859 8.067811 4.714943 7.622250 5.884716 5.402313 7.142388 6.746907 2.414887 10.034983 2.847558 10.321106 1.412790 10.968883 2.471594 11.540666 0.000000 14.106667 2.916438 8.619767 4.153528 9.362374 8.064908 4.619618 5.231409 7.622561 4.714918 7.142620 6.747551 5.884478 5.402499 10.034042 2.414885 10.319629 2.847559 10.968705 1.412789 11.539516 2.471595 12.121131 0.000000 1.956832 14.136370 4.642653 9.143591 5.406010 5.326735 10.069434 8.554217 5.362474 8.067332 6.693251 5.742216 7.794385 6.989757 2.759978 10.368935 2.434692 10.526804 2.436702 11.313945 1.411768 11.648268 1.413600 12.361708 0.000000 14.136668 1.956830 9.142484 4.642652 10.068307 8.551623 5.405987 5.326711 8.067880 5.362445 7.794773 6.990580 6.693098 5.742423 10.368373 2.759976 10.525697 2.434692 11.314180 2.436701 11.647526 1.411769 12.362164 1.413600 12.495506 0.000000 8.554025 10.671519 2.806860 4.451815 2.376669 4.010240 4.418524 4.866428 2.113630 3.489741 1.104045 3.418570 2.188789 3.905146 4.181602 6.130548 5.412606 7.074559 4.361168 6.654310 6.571390 8.373426 5.736260 8.020571 6.683905 8.765446 0.000000 8.897998 9.696988 3.747542 3.160478 3.938239 4.787153 3.269220 3.248187 2.080866 2.933962 1.108035 2.815545 2.195142 3.400668 4.844320 5.002589 5.939528 5.804471 5.005271 5.783418 7.012013 7.181569 6.240062 7.163116 7.118400 7.746229 1.790552 0.000000 7.842438 8.682282 3.767688 3.133153 4.902644 4.283671 4.340274 2.395123 2.081554 2.903493 2.801074 1.107308 3.370466 2.187790 4.303657 4.423991 4.856240 4.632369 4.828768 5.576804 5.801812 5.948818 5.777137 6.707826 6.186869 6.842958 3.796100 2.671028 0.000000 6.700136 9.231580 2.866213 4.451171 4.380153 3.017640 5.714896 4.027512 2.127951 3.493533 3.430384 1.104841 3.920150 2.193861 3.104258 5.421076 3.290090 5.579716 4.013745 6.411809 4.311660 6.713203 4.883712 7.416642 4.986644 7.527222 4.214001 3.809637 1.791012 0.000000 10.671423 8.553808 4.451148 2.806764 4.417952 4.865192 2.376467 4.010266 3.489699 2.113676 2.188803 3.905123 1.104043 3.418641 6.130151 4.181446 7.073967 5.412487 6.654263 4.360941 8.372975 6.571238 8.020583 5.736026 8.765260 6.683703 2.594204 2.472380 4.141967 4.943224 0.000000 9.696121 8.897303 3.159407 3.747497 3.268113 3.246814 3.938013 4.787527 2.933789 2.080830 2.195094 3.400744 1.108031 2.815753 5.001632 4.843954 5.803414 5.939304 5.782643 5.004589 7.180563 7.011635 7.162338 6.239305 7.745336 7.117791 2.472292 3.107559 4.093559 4.198384 1.790539 0.000000 8.680723 7.841965 3.132012 3.767724 4.339503 2.393334 4.902682 4.283928 2.903302 2.081555 3.370545 2.187734 2.801308 1.107310 4.422546 4.303459 4.630609 4.856042 5.575606 4.828460 5.947087 5.801499 6.706511 5.776735 6.841411 6.186465 4.142099 4.093568 3.096883 2.481956 3.796342 2.671428 0.000000 9.230822 6.700653 4.450433 2.866217 5.714365 4.026192 4.380176 3.017430 3.493480 2.128004 3.920123 2.193888 3.430455 1.104842 5.420271 3.104603 5.578629 3.290369 6.411269 4.014226 6.712182 4.312040 7.416066 4.884257 7.526435 4.987142 4.943225 4.198267 2.482084 2.575205 4.214042 3.809848 1.790988 0.000000 5.111559 11.451343 2.912201 7.316815 4.267812 2.480231 8.411638 7.170250 4.079621 5.835001 5.397433 4.016532 5.870853 4.621757 2.171322 8.145083 1.094984 8.381627 3.455828 8.859577 2.195900 9.320119 3.941899 9.750021 3.440737 9.942842 5.646787 6.159608 4.909516 3.183504 6.962669 5.555620 4.070550 5.119693 0.000000 11.453544 5.111558 7.317149 2.912221 8.412048 7.169302 4.267835 2.480229 5.836309 4.079632 5.871731 4.623026 5.397604 4.016807 8.146176 2.171326 8.382333 1.094985 8.861423 3.455833 9.321279 2.195900 9.752195 3.941901 9.944692 3.440737 6.963509 5.556765 4.072480 5.121007 5.646724 6.159605 4.909426 3.183575 8.066439 0.000000 5.102602 13.213398 2.965956 7.239679 2.929720 4.490656 7.698696 6.926592 3.311950 6.252694 4.106829 4.475599 5.466779 5.746185 2.180772 8.838889 3.460924 9.367809 1.093840 9.663324 3.943817 10.670852 2.186221 10.929334 3.436857 11.365555 3.735499 4.477651 4.861320 4.406917 6.205533 5.531804 5.796200 6.616873 4.347589 8.919610 0.000000 13.213013 5.102597 7.238169 2.965943 7.697137 6.923784 2.929653 4.490627 6.252799 3.311953 5.466875 5.746599 4.106533 4.475754 8.837860 2.180773 9.366336 3.460926 9.662974 1.093840 10.669672 3.943818 10.929132 2.186219 11.364958 3.436855 6.205379 5.532430 5.797114 6.617206 3.735239 4.476830 4.861048 4.407382 8.917554 4.347595 9.465227 0.000000 3.018298 13.421110 4.999075 9.325984 6.123850 4.983726 10.473044 8.834196 5.925722 8.089635 7.358065 5.877530 8.119545 6.798867 3.414672 10.208118 2.180524 10.237604 3.943264 11.082425 1.093176 11.169560 3.459410 11.946082 2.182256 11.968003 7.539896 7.927494 6.486125 4.895085 9.191533 7.934829 6.439906 7.145614 2.540296 9.728714 5.036932 11.236872 0.000000 13.422580 3.018298 9.325648 4.999085 10.472732 8.832450 6.123855 4.983715 8.090614 5.925701 8.120203 6.799961 7.358077 5.877766 10.208460 3.414671 10.237469 2.180524 11.083577 3.943265 11.169873 1.093176 11.947554 3.459410 11.969084 2.182256 9.192087 7.935874 6.441722 7.146754 7.539762 7.927194 6.485820 4.895395 9.727814 2.540294 11.238306 5.036933 11.407102 0.000000 3.017971 14.950429 5.020139 9.258486 5.263945 6.225997 9.899836 8.632858 5.416568 8.387872 6.459123 6.195374 7.821218 7.602739 3.413491 10.764511 3.940697 11.056602 2.178990 11.728380 3.458862 12.317067 1.093194 12.921160 2.183470 13.170402 6.223769 6.693412 6.445671 5.763994 8.619975 7.906515 7.642959 8.281247 5.035049 10.445256 2.525520 11.668037 4.357742 12.719216 0.000000 14.949725 3.017968 9.256707 5.020129 9.897949 8.629613 5.263895 6.225967 8.387985 5.416541 7.821309 7.603259 6.458808 6.195533 10.763166 3.413490 11.054697 3.940698 11.727788 2.178989 12.315454 3.458863 12.920712 1.093194 13.169476 2.183471 8.619776 7.907195 7.644152 8.281684 6.223510 6.692513 6.445232 5.764574 10.442667 5.035052 11.667849 2.525517 12.717265 4.357743 13.734974 0.000000 0.2526012 0.0332498 0.0313564 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= 289 289 290 290 291 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 18915 NPrTT= 93227 LenC2= 15320 LenP2D= 45518. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 310 RedAO= T EigKep= 8.66D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 290 290 290 290 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1849.70024149459 -1849.57972493882 0.120516555775 -1850.28459333519 -0.704868396369 -1850.34695069778 -0.062357362589 -1850.61756228421 -0.270611586437 -1850.62299319002 -0.005430905807 -1850.62491825794 -0.001925067920 -1850.62545318481 -0.000534926865 -1850.62548936139 -0.000036176580 -1850.62549214883 -0.000002787448 -1850.62549315605 -0.000001007218 -1850.62549318288 -0.000000026832 -1850.62549319242 -0.000000009540 -1850.62549319336 -0.000000000938 -1850.62549319349 -0.000000000133 -1850.62549319 15 1.828908866717e+03 -9.668902989487e+03 3.324689257455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310654 IEndB= 310654 NGot= 939524096 MDV= 939326493 LenX= 939326493 LenY= 939229952 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. -5.69026732e-05 -4.65506359e-05 1.18972651e+00 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 35 35 16 16 8 8 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 0.013859427 0.005726852 0.007949624 -0.013859494 -0.005727420 0.007948625 0.009374591 0.108179728 0.042332155 -0.009380553 -0.108183125 0.042319127 0.040444774 -0.037101330 -0.176360971 -0.070590971 -0.131540865 0.105697778 -0.040443072 0.037124785 -0.176356578 0.070594016 0.131524013 0.105715427 -0.029630767 0.037376595 -0.003519012 0.029630299 -0.037377731 -0.003525753 0.004736137 0.007069099 -0.012883783 0.002830198 0.011833813 0.009078057 -0.004736454 -0.007068651 -0.012883724 -0.002828882 -0.011834546 0.009079323 0.042529283 0.018669289 0.028091511 -0.042530504 -0.018670207 0.028087412 -0.009862654 -0.011898137 0.007074688 0.009863636 0.011895940 0.007077875 -0.001151943 0.006540721 -0.012833851 0.001150433 -0.006538284 -0.012834105 0.001222797 -0.004342578 0.006502993 -0.001222296 0.004340317 0.006503055 0.000617256 0.005991403 -0.008631103 -0.000616098 -0.005988990 -0.008633736 0.001371433 -0.000739525 0.002871265 -0.001371830 0.000739418 0.002872894 -0.003625958 -0.000756372 0.007491055 0.000820062 -0.005104677 0.003200109 0.002925124 -0.010569763 -0.002592748 -0.000829843 -0.002355935 -0.002667896 0.003627009 0.000755782 0.007490350 -0.000819886 0.005104744 0.003200264 -0.002924935 0.010569886 -0.002591499 0.000830542 0.002355492 -0.002667568 0.000096229 0.001454765 -0.002009443 -0.000096488 -0.001454066 -0.002010002 -0.000813146 -0.000303936 0.000261021 0.000812969 0.000303611 0.000260456 0.000687218 -0.000157251 0.001017286 -0.000687331 0.000157328 0.001017843 0.000803653 0.000791425 -0.000069064 -0.000803982 -0.000791619 -0.000069356 0.176360971 0.037392295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1850.76693239189 -1850.76698187614 -0.000049484247 -1850.76697862850 0.000003247636 -1850.76698225202 -0.000003623514 -1850.76698236906 -0.000000117048 -1850.76698242326 -0.000000054194 -1850.76698243180 -0.000000008544 -1850.76698243256 -0.000000000762 -1850.76698243265 -0.000000000086 -1850.76698243261 0.000000000042 -1850.76698243 10 1.825927158221e+03 -9.471487900221e+03 3.228535019707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310654 IEndB= 310654 NGot= 939524096 MDV= 939326493 LenX= 939326493 LenY= 939229952 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.305218 -88.305200 -18.779338 -18.779324 -18.777749 -18.777733 -14.057313 -14.057300 -9.995830 -9.995818 -9.978880 -9.978866 -9.958012 -9.957999 -9.956536 -9.956523 -9.954316 -9.954304 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0.039028 0.039039 0.044830 0.045320 0.052964 0.062613 0.062942 0.082202 0.089193 0.092043 0.094900 0.095616 0.108676 0.117772 0.125908 0.128451 0.129004 0.130591 0.140835 0.141634 0.149151 0.153458 0.154493 0.171756 0.178538 0.179698 0.182080 0.182999 0.186852 0.193362 0.198493 0.207941 0.209185 0.219192 0.242397 0.252684 0.264818 0.268125 0.269499 0.272197 0.282630 0.296572 0.297292 0.301637 0.302948 0.307949 0.308410 0.314734 0.314891 0.322252 0.322997 0.331143 0.335183 0.340294 0.344537 0.347047 0.348175 0.350318 0.354777 0.355036 0.369457 0.371130 0.371828 0.377048 0.379275 0.381069 0.382401 0.388074 0.390968 0.395291 0.398999 0.415270 0.418325 0.426462 0.437332 0.444146 0.448113 0.458573 0.460177 0.461748 0.475565 0.485215 0.501492 0.507968 0.512536 0.523747 0.557165 0.569712 0.570575 0.573015 0.577279 0.582003 0.586814 0.590345 0.600121 0.609928 0.628595 0.632617 0.634709 0.671505 0.691209 0.694790 0.702353 0.707064 0.708107 0.721282 0.722304 0.743366 0.768997 0.770343 0.778311 0.797898 0.808184 0.811025 0.827397 0.834250 0.837884 0.864991 0.871667 0.876992 0.881461 0.902879 0.907799 0.929925 0.930483 0.939619 0.954882 0.963371 0.974708 0.981703 1.004741 1.009778 1.016099 1.030354 1.058007 1.060507 1.095292 1.099232 1.132387 1.135712 1.148833 1.160458 1.174921 1.181539 1.205887 1.228662 1.231771 1.301576 1.329013 1.343900 1.375148 1.406286 1.411820 1.430982 1.464316 1.469838 1.575503 1.610459 5.069004 5.076492 5.130507 5.160138 5.181462 5.185979 7.264938 7.268532 7.536068 7.553215 22.240806 22.242069 22.442638 22.473795 22.473814 22.526572 22.526887 22.547413 22.585893 22.587934 22.596368 22.642394 22.651802 22.655695 22.732070 22.732903 31.441644 31.459861 41.420582 41.426894 41.438547 41.440573 191.639283 191.654108 121.098007 121.098008 29.118818 29.118828 29.118902 29.118904 22.048430 22.048439 15.957607 15.957607 15.953404 15.953405 15.954738 15.954738 15.954583 15.954583 15.954400 15.954405 15.955680 15.955674 15.958253 15.955793 15.958186 15.955844 18.406713 18.406713 17.468739 17.468742 17.474673 17.474674 17.476516 17.476564 2.527906 2.565802 2.834033 2.842993 1.787796 1.859121 1.438680 1.611741 1.013308 0.999988 1.633344 1.633429 1.493239 1.643499 1.606693 2.121415 2.388491 1.524940 1.863148 1.493726 1.505898 1.552373 1.701070 1.413632 1.359000 1.648263 1.708600 1.438550 1.444183 1.418847 1.407590 1.483951 1.246241 1.577149 1.321962 1.661368 1.192261 1.193792 1.605450 2.095302 1.709500 2.383198 0.989702 1.077671 1.199402 1.355486 1.360397 1.399680 1.374188 1.372294 1.202698 1.483333 0.955371 0.956815 1.989227 0.768336 0.768864 1.310938 1.221961 1.996707 2.153861 2.021266 1.843341 2.208455 1.835580 2.004068 2.202106 1.448676 1.770723 2.030392 3.066316 2.733033 1.892403 2.227598 1.418313 1.422009 1.455195 1.455354 2.723630 2.748782 2.734818 2.771057 2.778291 2.866806 0.310901 0.311408 0.482943 0.486640 0.569971 0.398902 1.542941 1.534744 1.557201 1.129694 1.234538 1.266321 1.386873 1.410119 1.329304 1.471148 1.399954 1.567118 1.371043 1.516362 1.202954 1.364552 1.321432 1.434591 1.416582 1.407912 1.140089 1.081878 1.151608 1.082862 1.513234 1.404811 1.626586 1.445477 1.547911 1.636909 1.305143 1.216049 1.469304 1.383198 1.458462 1.277682 1.562683 1.516431 1.535234 1.441186 1.461360 1.643661 1.543472 1.708444 1.513282 1.774630 1.703644 1.548056 1.950470 1.602661 1.885271 1.616702 1.904991 1.744529 1.832513 1.863672 2.098810 2.359648 2.137680 1.642555 1.774064 1.522448 1.906366 1.700879 1.719106 2.119924 2.079406 1.929379 1.840481 1.835427 1.673234 1.263498 1.321291 2.080259 1.559775 2.074372 1.996297 2.281600 2.019573 1.925183 2.220900 2.091271 2.246070 3.373335 3.318776 2.870005 2.803199 2.396559 2.312121 2.290333 2.228135 2.416591 2.016036 2.017646 2.476780 2.412044 2.539993 2.520201 2.447548 2.439040 2.523531 2.100694 2.173361 2.659435 2.657268 2.753602 2.524317 2.647961 2.778979 2.622083 2.563255 2.717187 2.617368 2.854638 2.442257 2.746786 2.743393 2.828021 2.871127 3.018707 2.874106 2.985259 3.023890 2.970140 3.065016 3.184049 3.023718 3.051410 3.082950 3.139226 2.879535 3.079216 3.053827 2.841416 2.644766 2.603642 2.816477 2.674505 2.927842 2.734897 2.916069 2.799629 3.483470 3.152704 2.913131 3.299392 3.954190 3.262244 3.431313 3.427604 3.916937 4.561888 4.740199 4.548922 13.875039 13.873393 13.824308 13.871775 13.851048 13.804973 16.494259 17.123039 15.992591 16.628903 57.401434 57.401346 57.409320 57.401259 57.401430 57.407782 57.407300 57.411903 57.393189 57.394382 57.377006 57.390386 57.395877 57.393750 57.383070 57.383268 80.071441 80.071285 105.855066 105.853657 105.852080 105.851248 495.415571 495.431901 1.825927158221D+03 PT10384.700S 2018-01-21T15:37:38.000+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 40 41 42 Br Br S S O O 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 0.056184 0.056184 1.073486 1.073486 -0.548077 -0.562751 -0.548077 -0.562750 -0.356572 -0.356572 -0.396911 -0.393854 -0.396913 -0.393853 -0.022870 -0.022852 -0.277571 -0.277569 -0.198240 -0.198249 -0.150118 -0.150119 -0.157097 -0.157097 -0.225672 -0.225670 0.270497 0.262321 0.294659 0.235159 0.270494 0.262321 0.294656 0.235159 0.295368 0.295366 0.273257 0.273254 0.264666 0.264666 0.264136 0.264136 0.00000 -18.77773 -14.05731 -14.05730 -9.99583 -9.99582 -9.97888 -9.97887 -9.95801 -9.95800 -9.95654 -9.95652 -9.95432 -9.95430 -9.95430 -9.95428 -9.95279 -9.95272 -9.94889 -9.94882 -7.89667 -7.89665 -5.91661 -5.91659 -5.91487 -5.91485 -5.91361 -5.91360 -0.98326 -0.98192 -0.89021 -0.89010 -0.88388 -0.83843 -0.83642 -0.83517 -0.78193 -0.78154 -0.72632 -0.72630 -0.72569 -0.72032 -0.71841 -0.66437 -0.64859 -0.61655 -0.60623 -0.59885 -0.59851 -0.57218 -0.56278 -0.53944 -0.51019 -0.49449 -0.48145 -0.46111 -0.46050 -0.45700 -0.44945 -0.44938 -0.43996 -0.43891 -0.43630 -0.42699 -0.42332 -0.42327 -0.42082 -0.40644 -0.40340 -0.40332 -0.38218 -0.37737 -0.37619 -0.36059 -0.35983 -0.35908 -0.35523 -0.35521 -0.34159 -0.34114 -0.30967 -0.30907 -0.28565 -0.27609 -0.27607 -0.27397 -0.27196 -0.26825 -0.26413 -0.25872 -0.25574 -0.25377 -0.25341 -0.25157 -0.25035 -0.24848 -0.24348 -0.20211 -0.11308 -0.10628 -0.09604 -0.09485 -0.08233 -0.08216 -0.06763 -0.06760 -0.03816 -0.03669 -0.02050 -0.01868 -0.00429 0.00025 0.03163 0.03168 0.03903 0.03904 0.04483 0.04532 0.05296 0.06261 0.06294 0.08220 0.08919 0.09204 0.09490 0.09562 0.10868 0.11777 0.12591 0.12845 0.12900 0.13059 0.14084 0.14163 0.14915 0.15346 0.15449 0.17176 0.17854 0.17970 0.18208 0.18300 0.18685 0.19336 0.19849 0.20794 0.20919 0.21919 0.24240 0.25268 0.26482 0.26813 0.26950 0.27220 0.28263 0.29657 0.29729 0.30164 0.30295 0.30795 0.30841 0.31473 0.31489 0.32225 0.32300 0.33114 0.33518 0.34029 0.34454 0.34705 0.34818 0.35032 0.35478 0.35504 0.36946 0.37113 0.37183 0.37705 0.37928 0.38107 0.38240 0.38807 0.39097 0.39529 0.39900 0.41527 0.41833 0.42646 0.43733 0.44415 0.44811 0.45857 0.46018 0.46175 0.47556 0.48521 0.50149 0.50797 0.51254 0.52375 0.55716 0.56971 0.57057 0.57302 0.57728 0.58200 0.58681 0.59034 0.60012 0.60993 0.62860 0.63262 0.63471 0.67151 0.69121 0.69479 0.70235 0.70706 0.70811 0.72128 0.72230 0.74337 0.76900 0.77034 0.77831 0.79790 0.80818 0.81102 0.82740 0.83425 0.83788 0.86499 0.87167 0.87699 0.88146 0.90288 0.90780 0.92993 0.93048 0.93962 0.95488 0.96337 0.97471 0.98170 1.00474 1.00978 1.01610 1.03035 1.05801 1.06051 1.09529 1.09923 1.13239 1.13571 1.14883 1.16046 1.17492 1.18154 1.20589 1.22866 1.23177 1.30158 1.32901 1.34390 1.37515 1.40629 1.41182 1.43098 1.46432 1.46984 1.57550 1.61046 5.06900 5.07649 5.13051 5.16014 5.18146 5.18598 7.26494 7.26853 7.53607 7.55321 22.24081 22.24207 22.44264 22.47379 22.47381 22.52657 22.52689 22.54741 22.58589 22.58793 22.59637 22.64239 22.65180 22.65570 22.73207 22.73290 31.44164 31.45986 41.42058 41.42689 41.43855 41.44057 191.63928 191.65411 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 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-0.06150 0.57232 0.59793 -0.30248 0.04476 0.35477 0.14173 -0.21594 0.20258 -0.17683 0.54924 -0.30054 -0.30675 -0.57429 0.99247 -0.30685 -1.30635 0.72061 -0.40237 -0.30180 -0.17749 -0.25084 -0.36403 -0.38321 -0.50986 -0.39073 0.54479 0.10359 -0.92471 0.01414 -1.11996 -0.81775 0.06795 -0.75652 -0.30904 0.39506 -0.41822 0.45226 0.25696 -0.13513 0.13331 0.02219 0.66913 -0.12131 0.01473 -0.30160 -0.13254 -0.63475 0.92451 0.00370 -0.91086 0.33419 -0.76309 -0.56644 1.12317 1.41379 -1.45352 0.87523 0.58103 -0.64802 0.07335 1.17448 1.17377 0.59858 -0.57568 0.78511 0.23538 -0.14276 -0.47213 0.61142 0.26618 0.96149 -0.30495 0.00815 -0.19022 -0.50354 0.35979 -0.16153 0.17343 -0.13063 -0.19858 -0.21920 -0.05444 -0.03044 0.51520 -0.22584 0.16798 0.22666 -1.04428 -0.40074 -1.07263 -0.36413 0.09671 0.09156 -0.24539 1.16619 1.08825 -0.09407 -0.09433 0.17498 -0.11792 0.12965 0.15541 1.49261 -1.43391 1.74004 1.60649 -0.14277 -0.88807 0.03032 -0.45023 0.55965 1.50212 1.52661 -0.79389 1.13315 -1.43073 1.21514 0.76414 0.74731 0.74820 -0.23103 0.21195 -0.01990 0.03627 -0.07953 -0.10375 0.06579 0.02603 -0.42013 -0.41344 -0.34142 -0.32303 0.04093 -0.04503 -0.00196 0.03796 -0.09399 -0.08572 -0.08573 -0.00553 0.02087 -0.02015 -0.00655 0.01255 -0.02107 -0.01477 0.05411 0.05643 -0.00601 0.00748 0.02814 0.03220 0.00483 0.01511 -0.01368 0.01405 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.21539 0.78631 1.07977 1.32205 1.25421 0.30123 0.50522 0.43865 0.01112 0.01933 0.01872 1.21539 0.78631 1.07992 1.32193 1.25419 0.30137 0.50510 0.43864 0.01112 0.01933 0.01872 0.74108 1.22730 0.97877 1.00420 1.14357 0.61248 1.79779 1.79582 1.79626 0.20983 0.20965 0.20831 0.70072 0.67959 0.69932 0.53124 0.45168 0.31286 0.74108 1.22730 0.97877 1.00420 1.14357 0.61247 1.79779 1.79582 1.79626 0.20983 0.20965 0.20831 0.70071 0.67960 0.69931 0.53129 0.45159 0.31286 1.13287 0.85888 0.98065 1.02022 1.19995 1.21679 0.84085 0.48871 0.49176 0.29443 1.13285 0.85892 0.97776 1.01495 1.17393 0.98633 1.10043 0.47605 0.37582 0.43987 1.13287 0.85888 0.98065 1.02022 1.19991 1.21684 0.84084 0.48870 0.49180 0.29442 1.13285 0.85892 0.97777 1.01495 1.17409 0.98608 1.10050 0.47616 0.37569 0.43991 1.15992 0.83027 0.87040 0.83522 1.02123 0.91357 0.91850 0.29039 0.34357 0.05523 1.15992 0.83027 0.87040 0.83522 1.02101 0.91380 0.91849 0.29028 0.34374 0.05525 1.17430 0.81421 0.73230 0.63878 0.87457 0.93206 0.83761 0.12440 0.19849 0.11365 1.17430 0.81419 0.73182 0.64001 0.86621 0.94627 0.82837 0.11652 0.19696 0.10607 1.17430 0.81421 0.73230 0.63879 0.87460 0.93205 0.83759 0.12440 0.19846 0.11366 1.17430 0.81419 0.73182 0.64005 0.86616 0.94633 0.82836 0.11649 0.19697 0.10610 1.17445 0.81392 0.75136 0.56281 0.80978 0.87723 0.88574 0.05340 0.07871 -0.01140 1.17445 0.81392 0.75136 0.56281 0.80978 0.87726 0.88571 0.05357 0.07852 -0.01132 1.17439 0.81405 0.75681 0.54891 0.87878 0.85584 0.87719 0.12535 0.21276 0.02343 1.17439 0.81405 0.75681 0.54891 0.87865 0.85600 0.87717 0.12533 0.21275 0.02345 1.17440 0.81405 0.75921 0.53263 0.85373 0.82478 0.93017 0.03411 0.09547 0.20090 1.17440 0.81405 0.75921 0.53262 0.85366 0.82488 0.93014 0.03429 0.09528 0.20089 1.17440 0.81409 0.75715 0.52181 0.85598 0.83324 0.92215 0.00506 0.09199 0.18273 1.17440 0.81409 0.75715 0.52181 0.85592 0.83332 0.92212 0.00528 0.09176 0.18273 1.17440 0.81409 0.75802 0.52027 0.87990 0.85566 0.87501 0.10173 0.19733 -0.01835 1.17440 0.81409 0.75801 0.52027 0.87979 0.85580 0.87499 0.10174 0.19730 -0.01833 1.17456 0.81401 0.75290 0.65845 0.78783 0.85335 0.87448 0.07496 0.15553 0.06573 1.17456 0.81401 0.75290 0.65844 0.78781 0.85340 0.87446 0.07511 0.15536 0.06575 0.50479 0.20760 0.50502 0.21609 0.50078 0.19960 0.51187 0.24414 0.50478 0.20759 0.50502 0.21607 0.50076 0.19953 0.51187 0.24415 0.50400 0.19350 0.50400 0.19351 0.50711 0.20981 0.50711 0.20981 0.51026 0.22488 0.51027 0.22488 0.51008 0.22516 0.51008 0.22516 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 40 41 42 Br Br S S O O 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 0.047986 0.047975 0.899552 0.899595 -0.525119 -0.536917 -0.525141 -0.536916 -0.238323 -0.238375 -0.440365 -0.420730 -0.440363 -0.420761 0.004001 0.003955 -0.267517 -0.267509 -0.219438 -0.219410 -0.158583 -0.158583 -0.158071 -0.158072 -0.211793 -0.211791 0.287616 0.278885 0.299623 0.243987 0.287622 0.278913 0.299710 0.243978 0.302497 0.302494 0.283082 0.283077 0.264860 0.264857 0.264757 0.264753 0.00000 1.40643439e-03 -2.11093146e-05 1.41337610e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0036 -0.0001 3.5924 3.5924 -178.3447 -202.0295 -185.8494 16.4625 -0.0057 0.0012 10.3965 -13.2882 2.8918 16.4625 -0.0057 0.0012 0.1245 0.0772 -78.7008 0.0012 0.0185 -14.2907 0.0219 0.0426 -28.3107 -73.2780 -24400.3439 -1543.3792 -2969.9894 205.0264 -0.2160 -155.1591 0.4815 0.0338 0.4447 -4307.8864 -4526.3237 -742.2220 0.2250 0.0380 -68.3481 0 -1850.7669824 6.165E-9 2.686E-5 7.7295253,-9.8794837,2.1499584,12.2394671,-0.0042709,0.000912 C01 [X(C16H16Br2N2O4S2)] 0.0014064 -0.0000211 1.4133761 @ -0.000000217 0.000001520 0.000000818 -0.000000958 -0.000001946 0.000001606 -0.000058184 -0.000050766 -0.000124959 0.000074888 0.000057862 -0.000115629 -0.000022738 0.000009842 0.000079504 0.000015671 0.000009270 -0.000008132 0.000021073 -0.000011592 0.000075512 -0.000001927 -0.000020151 -0.000009338 0.000025883 -0.000010679 0.000009622 -0.000008539 0.000017321 0.000015445 -0.000014046 0.000001439 -0.000012057 -0.000024218 -0.000000862 -0.000005983 0.000004768 -0.000001996 0.000000213 -0.000007362 -0.000002005 -0.000014876 0.000093329 0.000046990 0.000055834 -0.000091956 -0.000048430 0.000053606 -0.000016417 -0.000007694 -0.000005425 0.000018005 0.000006338 -0.000005204 -0.000017050 -0.000007233 -0.000012229 0.000016589 0.000008032 -0.000010662 -0.000001686 -0.000001872 0.000002310 0.000001458 0.000001113 0.000001853 0.000003985 0.000001758 0.000007479 -0.000005218 -0.000002093 0.000007281 0.000007362 0.000009185 -0.000001855 -0.000006490 -0.000008186 -0.000002400 -0.000007330 0.000002766 0.000000829 0.000001337 0.000000371 0.000002156 -0.000000912 -0.000000509 0.000003823 -0.000002059 0.000007715 0.000005753 0.000001943 -0.000001508 0.000002292 0.000001225 -0.000004742 -0.000002448 -0.000000917 0.000001714 -0.000000126 0.000000653 -0.000000966 0.000001172 0.000002516 0.000001647 0.000001933 -0.000003197 -0.000001930 0.000000824 0.000002020 0.000002631 0.000000969 -0.000001125 -0.000002461 0.000001052 0.000001134 0.000001767 0.000000878 -0.000001452 -0.000001620 0.000000829 -0.000000170 0.000002506 -0.000001261 0.000000328 -0.000002545 -0.000001008 508.1201999999998 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,11,12,13,14,25,26,15,16,1,2,9,10,5,6,7,8,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:42BrBrSSO1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s9;s10s11;s10s12;s3;s4;s15;s16;s15;s16;s17;s18;s19;s20;s1s21s23;s2s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000242937 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H16Br2N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 508.1201999999998 0 1 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,11,12,13,14,25,26,15,16,1,2,9,10,5,6,7,8,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:42BrBrSSO1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s9;s10s11;s10s12;s3;s4;s15;s16;s15;s16;s17;s18;s19;s20;s1s21s23;s2s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17722.inp" -scrdir="/scratch/" chk=000242937-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 000242937 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 79 79 32 32 16 16 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 78.9183361 78.9183361 31.9720718 31.9720718 15.9949146 15.9949146 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 3 3 0 0 0 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 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 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| 0.000289 0.000071 0.045240 0.016210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.680027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2566.2586515509 310 702 310 102 102 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 42 42 42 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 0 0 0 508.1201999999998 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,11,12,13,14,25,26,15,16,1,2,9,10,5,6,7,8,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:42BrBrSSO1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s9;s10s11;s10s12;s3;s4;s15;s16;s15;s16;s17;s18;s19;s20;s1s21s23;s2s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.721152 0.000000 6.599386 10.896806 0.000000 10.898133 6.599383 5.592813 0.000000 7.301519 11.862758 1.630366 6.255228 0.000000 7.215994 10.151780 1.643708 5.773259 2.847709 0.000000 11.864156 7.301495 6.255091 1.630367 6.520749 6.626011 0.000000 10.154627 7.215970 5.774398 1.643708 6.627282 6.142270 2.847702 0.000000 7.232086 9.931931 1.933003 4.046988 2.831287 2.990313 4.763837 3.985495 0.000000 9.931467 7.232044 4.046031 1.933024 4.763076 3.983746 2.831303 2.990395 2.990180 0.000000 8.565533 9.711463 2.809898 3.462390 2.995661 3.791221 3.701722 3.820253 1.493397 2.560069 0.000000 7.518239 8.798075 2.828303 3.467298 4.108236 3.181927 4.639492 3.200316 1.493030 2.559020 2.493469 0.000000 9.711140 8.565335 3.461632 2.810032 3.701068 3.819031 2.995682 3.791613 2.559992 1.493417 1.547622 2.936036 0.000000 8.797286 7.518422 3.466483 2.828498 4.638925 3.198966 4.108364 3.182231 2.558924 1.493066 2.936029 1.552586 2.493560 0.000000 4.716808 12.087837 1.883251 6.856315 2.875405 2.824849 7.672495 6.628648 2.924516 5.547048 4.184424 3.572982 5.141591 4.650189 0.000000 12.088668 4.716805 6.855718 1.883251 7.671962 6.626715 2.875384 2.824824 5.547783 2.924520 5.142133 4.651052 4.184389 3.573223 8.126983 0.000000 4.239012 12.120034 2.818800 7.504991 4.025436 3.009515 8.518305 7.220779 3.897927 6.145782 5.266543 4.085255 6.014404 5.003594 1.403217 8.536472 0.000000 12.121464 4.239010 7.504765 2.818809 8.518139 7.219196 4.025437 3.009498 6.146786 3.897927 6.015099 5.004684 5.266594 4.085520 8.536913 1.403219 8.787885 0.000000 4.239581 13.099562 2.841475 7.459824 3.262475 4.120136 8.121760 7.084030 3.454326 6.370895 4.549715 4.346775 5.787184 5.624795 1.404426 8.918628 2.475566 9.337126 0.000000 13.099572 4.239576 7.458576 2.841466 8.120505 7.081399 3.262428 4.120108 6.371241 3.454317 5.787450 5.625409 4.549506 4.346967 8.917903 1.404426 9.335924 2.475569 9.775955 0.000000 2.915730 13.205214 4.139756 8.661828 5.187113 4.413247 9.710758 8.189539 5.050168 7.437026 6.455616 5.196359 7.328936 6.241015 2.416288 9.699029 1.413792 9.829377 2.850155 10.580740 0.000000 13.206299 2.915728 8.661273 4.139762 9.710227 8.187554 5.187108 4.413230 7.437878 5.050150 7.329521 6.242030 6.455586 5.196598 9.699107 2.416288 9.828963 1.413792 10.581613 2.850156 10.857359 0.000000 2.916441 14.106870 4.153535 8.621205 4.619659 5.231437 9.363859 8.067812 4.714943 7.622250 5.884717 5.402314 7.142388 6.746907 2.414886 10.034984 2.847558 10.321107 1.412790 10.968883 2.471595 11.540666 0.000000 14.106668 2.916437 8.619768 4.153528 9.362374 8.064908 4.619618 5.231409 7.622561 4.714919 7.142620 6.747551 5.884478 5.402499 10.034042 2.414885 10.319629 2.847559 10.968705 1.412789 11.539517 2.471595 12.121131 0.000000 1.956832 14.136369 4.642653 9.143591 5.406010 5.326735 10.069434 8.554216 5.362474 8.067332 6.693251 5.742215 7.794385 6.989757 2.759977 10.368936 2.434692 10.526804 2.436702 11.313945 1.411768 11.648267 1.413600 12.361708 0.000000 14.136669 1.956829 9.142485 4.642652 10.068307 8.551624 5.405987 5.326712 8.067880 5.362446 7.794773 6.990580 6.693098 5.742423 10.368374 2.759976 10.525698 2.434692 11.314180 2.436701 11.647527 1.411769 12.362165 1.413599 12.495506 0.000000 8.554026 10.671518 2.806860 4.451815 2.376669 4.010240 4.418524 4.866428 2.113631 3.489741 1.104045 3.418570 2.188789 3.905146 4.181604 6.130547 5.412606 7.074559 4.361168 6.654310 6.571390 8.373426 5.736261 8.020571 6.683905 8.765446 0.000000 8.897999 9.696987 3.747542 3.160478 3.938240 4.787153 3.269220 3.248187 2.080866 2.933962 1.108035 2.815546 2.195142 3.400669 4.844320 5.002589 5.939528 5.804471 5.005271 5.783418 7.012013 7.181570 6.240062 7.163116 7.118400 7.746229 1.790551 0.000000 7.842438 8.682282 3.767689 3.133153 4.902644 4.283671 4.340275 2.395123 2.081554 2.903494 2.801075 1.107308 3.370467 2.187790 4.303657 4.423991 4.856240 4.632369 4.828767 5.576804 5.801812 5.948819 5.777137 6.707827 6.186868 6.842959 3.796100 2.671029 0.000000 6.700136 9.231580 2.866213 4.451171 4.380152 3.017639 5.714896 4.027513 2.127950 3.493533 3.430384 1.104841 3.920150 2.193861 3.104258 5.421076 3.290090 5.579717 4.013744 6.411810 4.311660 6.713203 4.883712 7.416642 4.986643 7.527223 4.214001 3.809637 1.791012 0.000000 10.671424 8.553807 4.451148 2.806764 4.417952 4.865192 2.376467 4.010266 3.489700 2.113676 2.188803 3.905123 1.104044 3.418642 6.130152 4.181446 7.073967 5.412487 6.654263 4.360941 8.372976 6.571238 8.020583 5.736026 8.765260 6.683703 2.594204 2.472380 4.141968 4.943223 0.000000 9.696122 8.897302 3.159407 3.747497 3.268114 3.246814 3.938013 4.787527 2.933790 2.080829 2.195094 3.400745 1.108031 2.815753 5.001633 4.843954 5.803414 5.939304 5.782643 5.004588 7.180564 7.011635 7.162339 6.239305 7.745337 7.117791 2.472292 3.107559 4.093559 4.198384 1.790540 0.000000 8.680724 7.841964 3.132013 3.767724 4.339503 2.393334 4.902683 4.283928 2.903302 2.081555 3.370545 2.187734 2.801308 1.107309 4.422547 4.303459 4.630610 4.856042 5.575606 4.828460 5.947088 5.801498 6.706511 5.776735 6.841411 6.186465 4.142100 4.093568 3.096883 2.481956 3.796343 2.671428 0.000000 9.230822 6.700653 4.450433 2.866217 5.714365 4.026192 4.380177 3.017430 3.493480 2.128005 3.920122 2.193887 3.430455 1.104841 5.420271 3.104604 5.578629 3.290370 6.411268 4.014227 6.712181 4.312041 7.416066 4.884257 7.526434 4.987143 4.943225 4.198267 2.482084 2.575204 4.214042 3.809848 1.790987 0.000000 5.111560 11.451342 2.912200 7.316814 4.267812 2.480231 8.411638 7.170250 4.079621 5.835000 5.397433 4.016532 5.870852 4.621757 2.171321 8.145083 1.094984 8.381627 3.455828 8.859577 2.195901 9.320119 3.941899 9.750021 3.440737 9.942843 5.646787 6.159607 4.909515 3.183503 6.962669 5.555619 4.070549 5.119692 0.000000 11.453545 5.111558 7.317149 2.912221 8.412049 7.169302 4.267835 2.480229 5.836309 4.079632 5.871731 4.623026 5.397604 4.016807 8.146177 2.171326 8.382334 1.094985 8.861423 3.455833 9.321279 2.195900 9.752196 3.941902 9.944692 3.440737 6.963509 5.556765 4.072481 5.121008 5.646724 6.159605 4.909426 3.183576 8.066439 0.000000 5.102602 13.213398 2.965956 7.239680 2.929721 4.490655 7.698696 6.926592 3.311951 6.252694 4.106830 4.475600 5.466780 5.746186 2.180772 8.838890 3.460924 9.367810 1.093841 9.663325 3.943817 10.670852 2.186221 10.929335 3.436857 11.365556 3.735500 4.477651 4.861320 4.406917 6.205533 5.531805 5.796201 6.616873 4.347590 8.919611 0.000000 13.213013 5.102597 7.238169 2.965943 7.697137 6.923785 2.929653 4.490627 6.252799 3.311952 5.466874 5.746599 4.106532 4.475754 8.837860 2.180773 9.366336 3.460927 9.662973 1.093840 10.669672 3.943818 10.929132 2.186220 11.364958 3.436855 6.205378 5.532429 5.797115 6.617206 3.735239 4.476829 4.861047 4.407382 8.917554 4.347595 9.465227 0.000000 3.018298 13.421110 4.999075 9.325984 6.123850 4.983726 10.473045 8.834196 5.925722 8.089635 7.358065 5.877530 8.119545 6.798868 3.414671 10.208119 2.180524 10.237605 3.943264 11.082425 1.093176 11.169560 3.459410 11.946082 2.182255 11.968004 7.539897 7.927495 6.486124 4.895085 9.191534 7.934829 6.439906 7.145614 2.540296 9.728714 5.036933 11.236871 0.000000 13.422581 3.018298 9.325648 4.999084 10.472732 8.832450 6.123855 4.983714 8.090614 5.925701 8.120203 6.799961 7.358077 5.877766 10.208460 3.414671 10.237470 2.180523 11.083577 3.943265 11.169873 1.093176 11.947555 3.459410 11.969083 2.182256 9.192086 7.935873 6.441722 7.146754 7.539762 7.927194 6.485820 4.895396 9.727814 2.540293 11.238306 5.036933 11.407102 0.000000 3.017972 14.950428 5.020138 9.258485 5.263945 6.225996 9.899836 8.632858 5.416567 8.387871 6.459123 6.195374 7.821218 7.602739 3.413490 10.764511 3.940696 11.056602 2.178990 11.728380 3.458862 12.317067 1.093194 12.921159 2.183470 13.170403 6.223769 6.693412 6.445670 5.763994 8.619975 7.906515 7.642959 8.281246 5.035049 10.445256 2.525519 11.668036 4.357742 12.719216 0.000000 14.949725 3.017968 9.256707 5.020128 9.897949 8.629613 5.263894 6.225966 8.387985 5.416540 7.821309 7.603258 6.458808 6.195533 10.763166 3.413489 11.054697 3.940697 11.727788 2.178988 12.315454 3.458862 12.920712 1.093194 13.169475 2.183470 8.619776 7.907194 7.644152 8.281683 6.223510 6.692513 6.445232 5.764575 10.442667 5.035051 11.667849 2.525517 12.717264 4.357743 13.734973 0.000000 C16H16Br2N2O4S2 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 0 0 0 508.1201999999998 AuxInfo=1/0/N:21,23,22,24,17,19,18,20,11,12,13,14,25,26,15,16,1,2,9,10,5,6,7,8,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:42BrBrSSO1O1O1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s9;s10s11;s10s12;s3;s4;s15;s16;s15;s16;s17;s18;s19;s20;s1s21s23;s2s22s24;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2526012 0.0332498 0.0313564 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= 18915 NPrTT= 93227 LenC2= 15320 LenP2D= 45518. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 310 RedAO= T EigKep= 8.66D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 291 292 292 292 292 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1849.74530560494 -1848.70598215227 1.039323452676 -1849.41544038343 -0.709458231167 -1849.08929336970 0.326147013734 -1850.71571100916 -1.626417639463 -1850.52139089629 0.194320112872 -1850.74178548038 -0.220394584088 -1850.76533330989 -0.023547829505 -1850.76670274144 -0.001369431549 -1850.76694332725 -0.000240585817 -1850.76695135044 -0.000008023184 -1850.76695227724 -0.000000926802 -1850.76695314031 -0.000000863075 -1850.76695324707 -0.000000106755 -1850.76695327579 -0.000000028720 -1850.76695328866 -0.000000012871 -1850.76695328995 -0.000000001293 -1850.76695329035 -0.000000000393 -1850.76695329032 0.000000000025 -1850.76695329 19 1.825927363645e+03 -9.471488007348e+03 3.228535038861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311158 IEndB= 311158 NGot= 939524096 MDV= 939325989 LenX= 939325989 LenY= 939229448 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. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523362 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 127 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 7.14D+02 1.28D+01. AX will form 127 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 4.34D+02 3.69D+00. 126 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.73D+00 1.75D-01. 126 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.74D-03 4.50D-03. 112 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 3.67D-07 5.82D-05. 16 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 6.58D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.08D-14 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 636 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.576 0.026 267.262 28.678 -0.018 199.593 625.334 0.071 620.734 70.352 -0.043 521.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6996.400S 2018-01-21T16:07:10.000+01:00 -88.30521 -88.30520 -18.77935 -18.77933 -18.77774 -18.77773 -14.05731 -14.05729 -9.99583 -9.99582 -9.97888 -9.97887 -9.95801 -9.95800 -9.95654 -9.95652 -9.95432 -9.95430 -9.95430 -9.95428 -9.95278 -9.95271 -9.94889 -9.94882 -7.89666 -7.89664 -5.91661 -5.91659 -5.91486 -5.91484 -5.91361 -5.91359 -0.98326 -0.98193 -0.89021 -0.89010 -0.88387 -0.83844 -0.83642 -0.83518 -0.78192 -0.78154 -0.72632 -0.72630 -0.72569 -0.72032 -0.71840 -0.66436 -0.64859 -0.61655 -0.60623 -0.59885 -0.59851 -0.57218 -0.56278 -0.53944 -0.51019 -0.49449 -0.48145 -0.46111 -0.46050 -0.45700 -0.44945 -0.44937 -0.43996 -0.43891 -0.43629 -0.42698 -0.42332 -0.42326 -0.42082 -0.40644 -0.40340 -0.40332 -0.38218 -0.37737 -0.37618 -0.36059 -0.35983 -0.35907 -0.35523 -0.35521 -0.34159 -0.34114 -0.30967 -0.30907 -0.28565 -0.27609 -0.27607 -0.27397 -0.27196 -0.26825 -0.26413 -0.25872 -0.25575 -0.25377 -0.25341 -0.25157 -0.25035 -0.24848 -0.24348 -0.20211 -0.11308 -0.10628 -0.09604 -0.09485 -0.08232 -0.08216 -0.06763 -0.06760 -0.03815 -0.03668 -0.02049 -0.01867 -0.00430 0.00024 0.03163 0.03168 0.03903 0.03904 0.04483 0.04532 0.05297 0.06262 0.06295 0.08220 0.08919 0.09204 0.09490 0.09563 0.10867 0.11777 0.12591 0.12845 0.12901 0.13059 0.14084 0.14163 0.14915 0.15346 0.15449 0.17176 0.17854 0.17970 0.18208 0.18300 0.18685 0.19336 0.19851 0.20794 0.20920 0.21920 0.24245 0.25270 0.26485 0.26813 0.26951 0.27221 0.28264 0.29658 0.29730 0.30164 0.30295 0.30795 0.30842 0.31473 0.31491 0.32226 0.32301 0.33115 0.33518 0.34030 0.34455 0.34704 0.34817 0.35033 0.35478 0.35505 0.36948 0.37113 0.37182 0.37704 0.37928 0.38106 0.38241 0.38808 0.39098 0.39528 0.39900 0.41527 0.41833 0.42645 0.43734 0.44415 0.44811 0.45857 0.46017 0.46176 0.47557 0.48523 0.50149 0.50796 0.51254 0.52375 0.55719 0.56971 0.57057 0.57300 0.57727 0.58202 0.58681 0.59035 0.60012 0.60994 0.62859 0.63261 0.63474 0.67150 0.69121 0.69481 0.70237 0.70707 0.70811 0.72128 0.72232 0.74339 0.76900 0.77034 0.77833 0.79789 0.80819 0.81104 0.82740 0.83426 0.83787 0.86501 0.87167 0.87698 0.88149 0.90288 0.90781 0.92994 0.93052 0.93963 0.95490 0.96337 0.97469 0.98172 1.00474 1.00978 1.01611 1.03036 1.05800 1.06052 1.09528 1.09922 1.13239 1.13571 1.14883 1.16045 1.17492 1.18155 1.20588 1.22867 1.23173 1.30157 1.32902 1.34390 1.37516 1.40628 1.41182 1.43098 1.46432 1.46983 1.57549 1.61046 5.06901 5.07650 5.13052 5.16012 5.18144 5.18599 7.26494 7.26853 7.53607 7.55321 22.24081 22.24207 22.44264 22.47379 22.47381 22.52657 22.52689 22.54742 22.58589 22.58793 22.59637 22.64240 22.65180 22.65570 22.73207 22.73290 31.44165 31.45987 41.42058 41.42690 41.43854 41.44057 191.63929 191.65411 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 40 41 42 Br Br S S O O 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 0.047993 0.047981 0.899526 0.899568 -0.525106 -0.536971 -0.525129 -0.536969 -0.238430 -0.238481 -0.440308 -0.420601 -0.440310 -0.420628 0.004113 0.004066 -0.267447 -0.267436 -0.219546 -0.219518 -0.158570 -0.158571 -0.158084 -0.158086 -0.211799 -0.211797 0.287616 0.278844 0.299583 0.243960 0.287622 0.278874 0.299668 0.243951 0.302504 0.302500 0.283096 0.283092 0.264858 0.264855 0.264762 0.264759 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 24 25 26 Br Br S S O O O O N N C C C C C C C C C C C C C C C C 0.047993 0.047981 0.899526 0.899568 -0.525106 -0.536971 -0.525129 -0.536969 -0.238430 -0.238481 0.126152 0.122941 0.126186 0.122991 0.004113 0.004066 0.035056 0.035064 0.063550 0.063573 0.106288 0.106284 0.106678 0.106673 -0.211799 -0.211797 0.00000 1.39752775e-03 -1.41326573e+00 7.26509260e-04 4.36575781e+02 2.58505399e-02 2.67261844e+02 2.86780304e+01 -1.83396951e-02 1.99593163e+02 -3.7463 -2.0611 -0.0019 -0.0007 0.0010 7.7795 8.7943 15.4663 23.5605 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6677 15.3641 23.5441 29.2123 30.8944 44.2593 64.9686 74.6736 80.4378 99.4545 105.9688 128.4406 140.0305 179.5004 181.3352 196.5031 206.4715 226.5814 231.7495 244.2000 250.3145 270.2705 277.3272 300.9106 318.6021 332.8136 336.6406 358.5712 378.7495 382.0203 394.9435 406.5172 406.8205 412.4794 431.3967 453.4947 469.0298 501.5651 502.9631 511.9350 554.2416 610.8758 610.8837 646.8291 687.9365 688.3705 702.8501 703.0572 772.7936 787.6069 788.5805 793.7527 820.7605 823.5148 823.6065 843.3941 843.5468 879.1668 920.3085 920.3646 958.3057 958.3282 978.0197 978.3244 981.3146 981.8276 986.9543 999.5056 1008.8157 1047.3009 1047.7643 1054.7221 1054.7608 1086.7131 1105.2478 1105.2945 1113.5514 1118.9870 1177.8554 1178.4072 1196.2500 1251.2707 1258.9297 1283.0121 1283.0256 1304.1428 1320.6768 1329.7895 1335.5482 1365.7934 1373.9268 1373.9441 1377.3074 1377.3165 1427.8571 1428.9947 1438.5248 1439.7627 1447.2118 1447.4682 1562.8927 1562.9154 1590.4977 1590.5141 2989.6174 2993.1028 2993.2394 2998.7783 3060.1528 3066.6273 3068.4362 3073.3423 3154.8962 3154.9275 3163.9875 3163.9956 3178.3010 3178.3149 3182.8833 3182.8892 17.5822 11.3200 7.1468 4.2591 5.3365 4.2543 7.7831 6.6371 9.5439 12.0045 8.6193 7.3802 8.8156 17.0615 15.4446 8.0971 5.9700 8.3466 7.3189 6.1184 4.4751 5.3185 5.9945 4.7568 3.5595 6.3352 6.5125 3.6019 4.4588 3.9398 4.8012 2.9437 2.9128 7.4620 2.8179 8.4399 4.3577 3.4215 4.1106 4.5390 8.5216 7.1042 7.1043 2.0901 6.9473 7.0386 4.0453 4.0826 5.2839 4.4604 14.2435 2.3226 3.3390 1.3425 1.3587 1.3366 1.3346 3.2604 17.2315 16.0392 1.3545 1.3546 4.0001 3.8437 1.6446 1.5948 1.9407 2.7169 2.3639 6.9275 6.9554 1.8227 1.8234 2.1881 1.3533 1.3451 3.8155 5.7196 1.1277 1.1266 1.1733 1.1698 1.2190 1.2300 1.2299 1.1474 1.1753 1.3205 1.2537 1.2606 2.8288 2.8333 11.1135 11.0374 1.0735 1.0782 1.0784 1.0811 2.0984 2.0831 6.1133 6.1140 8.1792 8.1766 1.0637 1.0587 1.0654 1.0610 1.0999 1.1047 1.0976 1.1027 1.0899 1.0899 1.0892 1.0892 1.0961 1.0961 1.0978 1.0978 0.0006 0.0016 0.0023 0.0021 0.0030 0.0049 0.0194 0.0218 0.0364 0.0700 0.0570 0.0717 0.1018 0.3239 0.2992 0.1842 0.1499 0.2525 0.2316 0.2150 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