Gaussian 09 GINC-KIMIK2024 CBGUSER 000257744 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 549.9472219999999 0 1 AuxInfo=1/0/N:24,26,25,27,20,22,21,23,14,15,16,17,28,29,18,19,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,22.1,23.1,28.4,29.4/rA:47BrBrP4P4OOOOO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s18;s19;s18;s19;s20;s21;s22;s23;s1s24s26;s2s25s27;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32714.inp" -scrdir="/scratch/" chk=000257744.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 000257744 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 79 79 31 31 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 30.9737634 30.9737634 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R45 R46 R47 R48 R49 R50 1 2 3 3 3 3 4 4 4 4 5 6 7 8 11 11 12 12 13 13 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 25 26 26 27 27 28 29 5 6 9 11 7 8 10 12 14 15 16 17 18 38 19 39 14 15 16 17 30 31 32 33 34 35 36 37 20 22 21 23 24 40 25 41 26 42 27 43 28 44 29 45 28 46 29 47 1.9063 1.9063 1.6626 1.6478 1.4598 1.7597 1.6626 1.6478 1.4598 1.7597 1.4346 1.4417 1.4346 1.4417 1.4264 1.0397 1.4264 1.0397 1.5474 1.5456 1.5474 1.5456 1.112 1.1086 1.1074 1.1145 1.112 1.1086 1.1074 1.1145 1.4134 1.4099 1.4134 1.4099 1.3936 1.0877 1.3936 1.0877 1.3952 1.0933 1.3952 1.0933 1.3978 1.0922 1.3978 1.0922 1.3974 1.0931 1.3974 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 5 5 5 6 6 9 7 7 7 8 8 10 3 3 4 4 3 3 18 4 4 19 14 14 14 15 15 16 5 5 5 13 13 30 6 6 6 13 13 32 7 7 7 13 13 34 8 8 8 13 13 36 11 11 20 12 12 21 18 18 24 19 19 25 18 18 26 19 19 27 20 20 28 21 21 29 22 22 28 23 23 29 1 1 24 2 2 25 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 27 27 27 28 28 28 29 29 29 6 9 11 9 11 11 8 10 12 10 12 12 14 15 16 17 18 38 38 19 39 39 15 16 17 16 17 17 13 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 13 36 37 36 37 37 20 22 22 21 23 23 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 29 45 45 28 46 46 29 47 47 24 26 26 25 27 27 104.5264 112.8908 100.0839 113.9042 105.0532 118.6255 104.5264 112.8908 100.0838 113.9043 105.0532 118.6255 116.6842 117.0416 116.6843 117.0416 120.9262 116.6727 113.28 120.9264 116.6727 113.28 110.1126 107.438 109.3989 109.3989 110.3322 110.1126 112.7695 101.7505 109.6419 111.8365 111.7309 108.6166 112.177 109.6395 101.4199 112.506 111.5112 109.0083 112.7695 101.7505 109.6419 111.8365 111.7309 108.6166 112.177 109.6395 101.4198 112.506 111.5112 109.0083 118.2077 121.8644 119.8269 118.2077 121.8645 119.8268 120.0774 120.5134 119.4089 120.0775 120.5134 119.4088 119.7056 121.9214 118.3729 119.7056 121.9214 118.3729 119.4723 119.8563 120.671 119.4723 119.8563 120.671 119.8623 119.5297 120.6081 119.8623 119.5297 120.608 119.4354 119.5114 121.0532 119.4354 119.5114 121.0532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 6 9 11 5 9 11 5 5 6 6 9 9 8 10 12 7 10 12 7 7 8 8 10 10 3 3 3 3 3 3 4 4 4 4 4 4 3 3 38 38 4 4 39 39 15 15 15 16 16 16 17 17 17 14 14 14 16 16 16 17 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 11 11 22 22 11 11 20 20 12 12 23 23 12 12 21 21 18 18 40 40 19 19 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 46 23 23 47 47 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 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 27 27 27 27 5 5 5 6 6 6 11 11 11 11 11 11 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 14 14 14 15 15 15 18 38 18 38 18 38 16 16 16 17 17 17 19 39 19 39 19 39 13 30 31 13 32 33 13 34 35 13 36 37 20 22 20 22 21 23 21 23 5 30 31 5 30 31 5 30 31 6 32 33 6 32 33 6 32 33 7 34 35 7 34 35 7 34 35 8 36 37 8 36 37 8 36 37 24 40 24 40 26 42 26 42 25 41 25 41 27 43 27 43 28 44 28 44 29 45 29 45 28 46 28 46 29 47 29 47 1 26 1 26 2 27 2 27 1 24 1 24 2 25 2 25 44.7348 169.0522 -63.8423 -45.2634 -168.9305 59.6279 171.0737 -44.1848 62.9154 -152.3431 -65.7541 78.9874 44.7347 169.0521 -63.8424 -45.2633 -168.9304 59.6279 171.0735 -44.1847 62.9153 -152.343 -65.7543 78.9875 -54.1227 -174.079 71.0579 54.9644 -70.7932 174.063 -54.1226 -174.0789 71.058 54.9644 -70.7933 174.0629 151.0437 -32.6192 5.2073 -178.4556 151.0443 -32.6186 5.2075 -178.4554 57.4688 171.4305 -66.5686 176.5322 -69.506 52.4948 -63.9473 50.0144 172.0152 -57.4706 66.7075 -170.4551 -175.3293 -51.1513 71.6861 63.3873 -172.4346 -49.5972 176.5324 -69.506 52.4949 -63.9473 50.0144 172.0153 57.4689 171.4305 -66.5686 -175.3294 -51.1513 71.6861 63.3873 -172.4347 -49.5973 -57.4706 66.7074 -170.4552 175.9759 -4.2201 -0.4383 179.3657 -176.1207 4.0262 0.1584 -179.6946 175.976 -4.2202 -0.4382 179.3656 -176.1208 4.0262 0.1584 -179.6946 0.2682 -179.947 -179.5379 0.2469 0.268 -179.9471 -179.5379 0.247 0.2867 -179.7079 -179.855 0.1504 0.2868 -179.7078 -179.8551 0.1503 -179.9272 0.1826 0.2898 -179.6004 -179.9272 0.1827 0.2898 -179.6004 179.6468 -0.463 -0.3586 179.5316 179.6468 -0.4631 -0.3586 179.5314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 282 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 47 47 47 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= 23436 NPrTT= 116071 LenC2= 18348 LenP2D= 54271. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 344 RedAO= T EigKep= 6.58D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00505 0.00587 0.00633 0.01118 0.01139 0.01301 0.01325 0.01343 0.01429 0.01489 0.01764 0.01882 0.01958 0.01960 0.02029 0.02034 0.02056 0.02071 0.02107 0.02118 0.02120 0.02131 0.02132 0.02132 0.02139 0.02140 0.02149 0.02150 0.02219 0.02601 0.03981 0.04094 0.04442 0.04526 0.04992 0.05345 0.05578 0.05718 0.05720 0.06060 0.07349 0.08444 0.08706 0.08722 0.09130 0.10369 0.11617 0.11649 0.11708 0.11866 0.11930 0.13127 0.13570 0.13794 0.13918 0.14177 0.15308 0.15310 0.15505 0.15518 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16309 0.17947 0.17983 0.18345 0.19708 0.19872 0.20458 0.21998 0.22000 0.22155 0.22679 0.22980 0.23021 0.23999 0.24417 0.24996 0.25000 0.25001 0.26541 0.27054 0.27442 0.27466 0.28064 0.29571 0.30234 0.32059 0.32133 0.32300 0.32389 0.32548 0.32746 0.32787 0.32873 0.32980 0.34437 0.34461 0.34468 0.34561 0.34571 0.34595 0.35080 0.35090 0.37859 0.37899 0.39322 0.39931 0.40305 0.40940 0.41009 0.41217 0.41340 0.41430 0.41510 0.41555 0.41753 0.42037 0.43430 0.44501 0.45164 0.45582 0.45785 0.46133 0.46146 0.46580 0.47566 0.79804 0.91680 RFO step: Lambda=-5.62277449D-07. 1 2 3 0.00204976 0.00000237 0.00000000 0.00000190 0.00000183 0.00000183 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 R45 R46 R47 R48 R49 R50 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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.70824 3.70824 3.30774 3.28617 2.97496 3.30280 3.30774 3.28617 2.97495 3.30280 2.80800 2.81347 2.80800 2.81346 2.69462 1.93534 2.69462 1.93534 2.93623 2.93268 2.93623 2.93267 2.08589 2.09714 2.09499 2.07871 2.08589 2.09714 2.09499 2.07871 2.68220 2.68228 2.68220 2.68228 2.66545 2.07243 2.66545 2.07243 2.66572 2.06929 2.66572 2.06929 2.66375 2.06683 2.66375 2.06683 2.66382 2.06674 2.66382 2.06674 1.80797 1.99061 1.72478 1.95563 1.84030 2.10901 1.80797 1.99062 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0.00170 -0.00040 -0.00029 -0.00040 -0.00033 -0.00022 -0.00033 -0.00015 -0.00004 -0.00016 0.00024 0.00026 0.00012 0.00008 0.00009 -0.00005 0.00011 0.00012 -0.00001 -0.00033 -0.00022 -0.00034 -0.00015 -0.00004 -0.00016 -0.00040 -0.00029 -0.00041 0.00008 0.00009 -0.00004 0.00012 0.00013 -0.00001 0.00025 0.00026 0.00013 -0.00031 -0.00020 0.00023 0.00034 0.00050 0.00037 -0.00006 -0.00018 -0.00031 -0.00019 0.00022 0.00034 0.00049 0.00037 -0.00006 -0.00018 -0.00020 -0.00003 -0.00031 -0.00014 -0.00020 -0.00003 -0.00031 -0.00015 -0.00013 -0.00013 -0.00001 -0.00001 -0.00013 -0.00013 -0.00001 -0.00001 0.00027 0.00001 0.00010 -0.00016 0.00027 0.00001 0.00010 -0.00016 -0.00010 0.00016 -0.00010 0.00016 -0.00010 0.00016 -0.00010 0.00016 3.70853 3.70853 3.30738 3.28578 2.97518 3.30303 3.30739 3.28578 2.97518 3.30303 2.80764 2.81305 2.80764 2.81304 2.69454 1.93529 2.69454 1.93529 2.93616 2.93276 2.93616 2.93275 2.08589 2.09713 2.09497 2.07872 2.08589 2.09713 2.09497 2.07872 2.68223 2.68234 2.68223 2.68234 2.66550 2.07245 2.66550 2.07245 2.66578 2.06928 2.66578 2.06928 2.66373 2.06681 2.66374 2.06681 2.66377 2.06672 2.66377 2.06672 1.80813 1.99101 1.72464 1.95570 1.84019 2.10865 1.80813 1.99102 1.72463 1.95570 1.84020 2.10865 2.04172 2.04197 2.04170 2.04200 2.21352 1.99539 2.02727 2.21352 1.99539 2.02727 1.92136 1.85018 1.91226 1.91225 1.94415 1.92136 1.97913 1.80624 1.91072 1.94836 1.90970 1.90667 1.94631 1.91149 1.81062 1.92588 1.95120 1.91512 1.97912 1.80625 1.91071 1.94836 1.90971 1.90667 1.94632 1.91150 1.81062 1.92589 1.95118 1.91511 2.07246 2.12599 2.08460 2.07246 2.12600 2.08460 2.10323 2.09953 2.08041 2.10323 2.09953 2.08041 2.09584 2.10844 2.07890 2.09584 2.10845 2.07889 2.08285 2.09512 2.10519 2.08285 2.09512 2.10519 2.09010 2.08931 2.10378 2.09010 2.08931 2.10378 2.08574 2.08773 2.10971 2.08574 2.08773 2.10971 0.67316 2.80397 -1.21769 -0.71818 -2.87236 1.08505 2.91444 -0.56689 1.04979 -2.43154 -1.18753 1.61431 0.67320 2.80401 -1.21765 -0.71817 -2.87236 1.08505 2.91441 -0.56691 1.04977 -2.43155 -1.18756 1.61430 -0.90183 -3.01582 1.23611 0.98003 -1.15676 3.08283 -0.90191 -3.01590 1.23604 0.97998 -1.15684 3.08276 2.90661 -0.25214 0.11012 -3.04863 2.90671 -0.25203 0.11020 -3.04854 1.07035 3.10235 -1.06816 3.13705 -1.11414 0.99855 -1.07339 0.95860 3.07128 -1.09942 1.02909 -3.11760 -3.12755 -0.99905 1.13745 1.02547 -3.12921 -0.99271 3.13711 -1.11408 0.99861 -1.07335 0.95864 3.07134 1.07039 3.10238 -1.06811 -3.12752 -0.99899 1.13749 1.02550 -3.12916 -0.99268 -1.09938 1.02915 -3.11756 3.11630 -0.02883 -0.00855 3.12951 -3.12080 0.01586 0.00352 3.14018 3.11631 -0.02882 -0.00855 3.12951 -3.12081 0.01586 0.00352 3.14019 0.00640 -3.14132 -3.13170 0.00377 0.00639 -3.14132 -3.13170 0.00377 0.00357 -3.13779 -3.13318 0.00865 0.00357 -3.13779 -3.13318 0.00864 3.13977 0.00082 0.00434 -3.13462 3.13977 0.00082 0.00433 -3.13462 3.13843 -0.00580 -0.00339 3.13556 3.13844 -0.00580 -0.00339 3.13556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000036 0.006458 0.002050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.777262e-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 R45 R46 R47 R48 R49 R50 1 2 3 3 3 3 4 4 4 4 5 6 7 8 11 11 12 12 13 13 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 25 26 26 27 27 28 29 5 6 9 11 7 8 10 12 14 15 16 17 18 38 19 39 14 15 16 17 30 31 32 33 34 35 36 37 20 22 21 23 24 40 25 41 26 42 27 43 28 44 29 45 28 46 29 47 1.9623 1.9623 1.7504 1.739 1.5743 1.7478 1.7504 1.739 1.5743 1.7478 1.4859 1.4888 1.4859 1.4888 1.4259 1.0241 1.4259 1.0241 1.5538 1.5519 1.5538 1.5519 1.1038 1.1098 1.1086 1.1 1.1038 1.1098 1.1086 1.1 1.4194 1.4194 1.4194 1.4194 1.4105 1.0967 1.4105 1.0967 1.4106 1.095 1.4106 1.095 1.4096 1.0937 1.4096 1.0937 1.4096 1.0937 1.4096 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 5 5 5 6 6 9 7 7 7 8 8 10 3 3 4 4 3 3 18 4 4 19 14 14 14 15 15 16 5 5 5 13 13 30 6 6 6 13 13 32 7 7 7 13 13 34 8 8 8 13 13 36 11 11 20 12 12 21 18 18 24 19 19 25 18 18 26 19 19 27 20 20 28 21 21 29 22 22 28 23 23 29 1 1 24 2 2 25 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 27 27 27 28 28 28 29 29 29 6 9 11 9 11 11 8 10 12 10 12 12 14 15 16 17 18 38 38 19 39 39 15 16 17 16 17 17 13 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 13 36 37 36 37 37 20 22 22 21 23 23 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 29 45 45 28 46 46 29 47 47 24 26 26 25 27 27 103.5893 114.0537 98.8225 112.0492 105.4413 120.8373 103.589 114.0542 98.8218 112.049 105.4417 120.8374 116.9446 116.9575 116.943 116.959 126.8282 114.3356 116.1458 126.8284 114.3355 116.146 110.0789 106.0017 109.5669 109.5662 111.4054 110.079 113.3896 103.4809 109.4809 111.6471 109.4147 109.2439 111.5167 109.5122 103.7269 110.3575 111.81 109.719 113.3891 103.4811 109.4804 111.6472 109.4153 109.2439 111.5172 109.5125 103.7271 110.3581 111.809 109.7186 118.748 121.8016 119.4436 118.748 121.8016 119.4436 120.5024 120.2963 119.201 120.5024 120.2963 119.201 120.0793 120.806 119.1141 120.0793 120.8062 119.1139 119.343 120.0374 120.6186 119.343 120.0373 120.6187 119.7576 119.7069 120.5355 119.7576 119.7069 120.5355 119.5084 119.6195 120.8719 119.5084 119.6195 120.8718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 6 9 11 5 9 11 5 5 6 6 9 9 8 10 12 7 10 12 7 7 8 8 10 10 3 3 3 3 3 3 4 4 4 4 4 4 3 3 38 38 4 4 39 39 15 15 15 16 16 16 17 17 17 14 14 14 16 16 16 17 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 11 11 22 22 11 11 20 20 12 12 23 23 12 12 21 21 18 18 40 40 19 19 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 46 23 23 47 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 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 27 27 27 5 5 5 6 6 6 11 11 11 11 11 11 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 14 14 14 15 15 15 18 38 18 38 18 38 16 16 16 17 17 17 19 39 19 39 19 39 13 30 31 13 32 33 13 34 35 13 36 37 20 22 20 22 21 23 21 23 5 30 31 5 30 31 5 30 31 6 32 33 6 32 33 6 32 33 7 34 35 7 34 35 7 34 35 8 36 37 8 36 37 8 36 37 24 40 24 40 26 42 26 42 25 41 25 41 27 43 27 43 28 44 28 44 29 45 29 45 28 46 28 46 29 47 29 47 1 26 1 26 2 27 2 27 1 24 1 24 2 25 2 38.6734 160.7354 -69.6704 -41.2399 -164.6293 62.0848 166.9688 -32.4883 60.1378 -139.3193 -68.0681 92.4747 38.6757 160.7375 -69.6683 -41.239 -164.6288 62.085 166.9675 -32.4886 60.1369 -139.3191 -68.0693 92.4747 -51.7437 -172.8742 70.7466 56.2036 -66.237 176.6948 -51.7478 -172.8783 70.7425 56.2003 -66.2415 176.6906 166.4193 -14.532 6.1806 -174.7708 166.425 -14.5263 6.1851 -174.7662 61.3493 177.7678 -61.1776 179.7586 -63.823 57.2316 -61.4924 54.9261 175.9807 -63.0061 58.9476 -178.6326 -179.1999 -57.2462 65.1736 58.749 -179.2973 -56.8775 179.7617 -63.8199 57.2353 -61.4898 54.9286 175.9838 61.3515 177.77 -61.1749 -179.1981 -57.2433 65.1756 58.7505 -179.2948 -56.8759 -63.0038 58.951 -178.6302 178.5688 -1.6404 -0.5028 179.288 -178.8374 0.8876 0.2049 179.9298 178.569 -1.6402 -0.5025 179.2882 -178.8374 0.8877 0.2048 179.9299 0.378 -179.9823 -179.4152 0.2246 0.3777 -179.9826 -179.4153 0.2244 0.2123 -179.7744 -179.5173 0.496 0.2121 -179.7743 -179.5177 0.4959 179.8804 0.0462 0.2428 -179.5913 179.88 0.0463 0.2424 -179.5913 179.8249 -0.3412 -0.1886 179.6454 179.8254 -0.341 -0.1882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 549.9472219999999 AuxInfo=1/0/N:24,26,25,27,20,22,21,23,14,15,16,17,28,29,18,19,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,22.1,23.1,28.4,29.4/rA:47BrBrP4P4OOOOO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s18;s19;s18;s19;s20;s21;s22;s23;s1s24s26;s2s25s27;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.516132 0.000000 7.242092 10.919665 0.000000 10.919658 7.242097 5.897172 0.000000 8.637602 9.854811 1.662577 5.403046 0.000000 7.190674 10.409476 1.647808 4.749470 2.617969 0.000000 9.854807 8.637604 5.403044 1.662577 4.955244 4.358784 0.000000 10.409471 7.190679 4.749471 1.647808 4.358785 3.639650 2.617969 0.000000 7.536143 11.323295 1.459833 6.951353 2.604501 2.606887 6.679925 5.599521 0.000000 11.323284 7.536151 6.951350 1.459831 6.679924 5.599518 2.604500 2.606887 7.938744 0.000000 6.119715 12.253123 1.759653 6.678321 2.623931 2.705139 5.762644 5.867124 2.772873 7.721426 0.000000 12.253119 6.119716 6.678324 1.759654 5.762648 5.867125 2.623931 2.705139 7.721431 2.772873 7.458082 0.000000 8.895579 8.895579 3.080137 3.080136 2.484141 2.479818 2.484141 2.479817 4.346751 4.346749 3.735926 3.735926 0.000000 8.910518 9.453109 2.639020 4.478952 1.434598 2.946465 3.796602 3.817921 3.885912 5.828028 3.086148 4.727440 1.547431 0.000000 7.561680 10.017940 2.637041 3.695019 2.954640 1.441724 3.004092 3.008197 3.895363 4.597424 3.154211 4.852142 1.545552 2.535365 0.000000 9.453107 8.910518 4.478950 2.639021 3.796602 3.817921 1.434598 2.946465 5.828028 3.885912 4.727436 3.086148 1.547431 2.494844 2.524282 0.000000 10.017937 7.561684 3.695021 2.637042 3.004093 3.008198 2.954639 1.441724 4.597428 3.895362 4.852142 3.154212 1.545550 2.524282 2.537212 2.535364 0.000000 4.695955 13.404756 2.776857 7.444110 3.985436 3.284320 6.456857 6.697851 3.470019 8.307134 1.426405 8.435628 4.746109 4.382744 3.777445 5.617557 5.887906 0.000000 13.404752 4.695956 7.444113 2.776860 6.456860 6.697852 3.985436 3.284321 8.307140 3.470022 8.435628 1.426404 4.746108 5.617558 5.887906 4.382743 3.777446 9.478762 0.000000 4.168784 14.652738 4.014124 8.675045 5.037706 4.687535 7.554846 8.025865 4.561631 9.552692 2.436862 9.591055 5.936997 5.393652 5.076699 6.651358 7.168209 1.413422 10.681194 0.000000 14.652732 4.168784 8.675043 4.014128 7.554843 8.025864 5.037705 4.687535 9.552693 4.561640 9.591050 2.436862 5.936992 6.651353 7.168206 5.393648 5.076697 10.681190 1.413422 11.826009 0.000000 4.173503 13.430572 3.181749 7.226282 4.629117 3.046473 6.358222 6.467419 3.750914 7.875864 2.479077 8.458803 4.923476 4.983002 3.615168 5.804939 5.926267 1.409906 9.491795 2.442939 10.773590 0.000000 13.430572 4.173503 7.226292 3.181752 6.358231 6.467426 4.629120 3.046477 7.875877 3.750915 8.458809 2.479079 4.923481 5.804946 5.926272 4.983006 3.615175 9.491801 1.409907 10.773599 2.442939 9.419218 0.000000 2.864758 15.803971 5.172768 9.567683 6.338319 5.610396 8.418570 8.978038 5.608907 10.303474 3.717615 10.619381 7.028824 6.657217 5.988672 7.664841 8.260292 2.431896 11.751244 1.393572 12.924942 2.813167 11.840866 0.000000 15.803967 2.864757 9.567683 5.172773 8.418568 8.978039 6.338319 5.610399 10.303478 5.608916 10.619378 3.717615 7.028820 7.664837 8.260292 6.657214 5.988671 11.751242 2.431897 12.924943 1.393572 11.840859 2.813168 14.054671 0.000000 2.865483 14.683963 4.557526 8.284300 6.019272 4.338440 7.370775 7.623862 4.970888 8.780200 3.743340 9.615659 6.201165 6.331108 4.818272 6.948428 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4.047660 3.406528 6.675701 6.784948 3.688072 8.440441 1.425930 8.710495 4.885168 4.485142 3.921819 5.820576 5.985113 0.000000 13.730191 4.784008 7.633733 2.841779 6.675748 6.784945 4.047648 3.406534 8.440484 3.688084 8.710503 1.425929 4.885138 5.820542 5.985100 4.485064 3.921839 9.740038 0.000000 4.246908 14.906390 4.105106 8.737938 5.052242 4.775337 7.598952 8.028440 4.903954 9.565593 2.448403 9.743024 5.949464 5.379395 5.095289 6.683369 7.178568 1.419357 10.832128 0.000000 14.906341 4.246908 8.737900 4.105118 7.598924 8.028393 5.052224 4.775324 9.565574 4.904008 9.742972 2.448403 5.949382 6.683260 7.178512 5.379273 5.095264 10.832078 1.419357 11.849922 0.000000 4.251119 13.860124 3.244011 7.572128 4.765617 3.248728 6.785001 6.690442 3.835704 8.142446 2.486194 8.863433 5.220152 5.204584 3.942383 6.202156 6.160504 1.419402 9.882110 2.451516 11.084618 0.000000 13.860145 4.251118 7.572224 3.244001 6.785124 6.690494 4.765613 3.248757 8.142566 3.835670 8.863509 2.486193 5.220170 6.202185 6.160544 5.204547 3.942442 9.882170 1.419402 11.084718 2.451516 9.895351 0.000000 2.926173 16.092174 5.290048 9.655949 6.389086 5.732831 8.494233 9.021380 5.962199 10.324171 3.746491 10.785641 7.078842 6.672208 6.047648 7.732908 8.315496 2.456907 11.925329 1.410495 12.984538 2.833115 12.165440 0.000000 16.092133 2.926173 9.655921 5.290057 8.494210 9.021341 6.389068 5.732817 10.324164 5.962248 10.785601 3.746491 7.078760 7.732797 8.315448 6.672088 6.047619 11.925289 2.456907 12.984541 1.410495 12.165355 2.833115 14.152179 0.000000 2.927799 15.128861 4.650470 8.617084 6.163267 4.538680 7.776932 7.854975 5.115004 9.023603 3.768110 10.000091 6.478479 6.531956 5.114379 7.322801 7.454432 2.451871 11.071072 2.824166 12.291857 1.410640 11.093511 2.452175 13.406026 0.000000 15.128883 2.927799 8.617172 4.650463 7.777039 7.855021 6.163260 4.538697 9.023721 5.114985 10.000163 3.768109 6.478479 7.322805 7.454464 6.531902 5.114414 11.071129 2.451871 12.291949 2.824166 11.093516 1.410640 13.406105 2.452175 12.317274 0.000000 1.962315 16.185278 5.499397 9.591742 6.848105 5.624439 8.564925 8.934270 6.039200 10.068208 4.247070 10.892742 7.296510 7.157238 6.044782 8.007211 8.425081 2.821694 12.024435 2.434143 13.178330 2.439438 12.159178 1.409593 14.337157 1.409632 13.407390 0.000000 16.185270 1.962314 9.591771 5.499399 8.564964 8.934272 6.848092 5.624438 10.068263 6.039219 10.892758 4.247069 7.296464 8.007152 8.425072 7.157148 6.044779 12.024445 2.821694 13.178377 2.434144 12.159142 2.439438 14.337196 1.409593 13.407354 1.409632 14.432640 0.000000 10.111917 9.124447 3.652959 4.793969 2.047214 4.013839 4.156571 4.156306 4.804433 6.306640 4.173164 4.739103 2.213136 1.103804 3.519162 2.764075 2.760543 5.490549 5.454248 6.297004 6.132840 6.278716 5.927744 7.627075 7.115796 7.612037 6.942023 8.194049 7.468763 0.000000 8.471300 10.675024 3.077470 5.188698 2.130591 3.415878 4.081945 4.689173 4.553244 6.517275 2.894406 5.592976 2.189098 1.109757 2.788972 2.676052 3.500373 4.027690 6.600389 4.697904 7.405082 4.919920 7.113036 5.975134 8.534601 6.151474 8.284241 6.591533 8.919517 1.804829 0.000000 7.038495 11.169063 3.032833 4.439709 3.390213 2.132656 3.357543 4.012989 4.497133 5.273436 2.922987 5.594071 2.198743 2.784070 1.108619 2.760182 3.527175 3.341031 6.773270 4.331441 7.886767 3.501407 7.096237 5.228917 9.095524 4.565829 8.419515 5.316974 9.320402 3.813950 2.567669 0.000000 8.054004 10.059760 3.646082 3.201021 4.041175 2.050331 2.758840 2.662283 4.782218 3.772845 4.251620 4.683404 2.210635 3.517495 1.100007 2.843589 2.811336 4.682913 5.759064 5.867688 7.036377 4.414318 5.861951 6.660632 8.176520 5.424805 7.189909 6.459916 8.231945 4.386400 3.807210 1.806096 0.000000 9.124555 10.111806 4.793963 3.652956 4.156540 4.156327 2.047218 4.013843 6.306632 4.804463 4.739106 4.173092 2.213141 2.764051 2.760557 1.103805 3.519165 5.454294 5.490459 6.132966 6.296857 5.927741 6.278675 7.115936 7.626929 6.942056 7.611977 7.468860 8.193942 3.175814 2.489584 2.521260 3.159839 0.000000 10.675136 8.471129 5.188734 3.077403 4.081996 4.689184 2.130585 3.415816 6.517296 4.553193 5.593050 2.894282 2.189108 2.676093 3.500377 1.109757 2.788960 6.600480 4.027536 7.405257 4.697699 7.113052 4.919810 8.534774 5.974930 8.284278 6.151345 8.919627 6.591362 2.489655 2.967659 3.763212 3.865700 1.804830 0.000000 11.169085 7.038461 4.439696 3.032898 3.357566 4.012961 3.390294 2.132655 5.273398 4.497180 5.594090 2.923084 2.198747 2.760175 3.527180 2.784107 1.108619 6.773290 3.341078 7.886837 4.331431 7.096203 3.501470 9.095589 5.228886 8.419493 4.565848 9.320425 5.316955 2.521233 3.763193 4.372685 3.836698 3.813973 2.567694 0.000000 10.059715 8.054063 3.201015 3.646092 2.758897 2.662225 4.041169 2.050329 3.772834 4.782204 4.683405 4.251680 2.210619 2.843599 2.811307 3.517489 1.100008 5.759045 4.682978 7.036388 5.867710 5.861884 4.414435 8.176518 6.660658 7.189842 5.424906 8.231908 6.459976 3.159831 3.865712 3.836658 3.121000 4.386392 3.807211 1.806092 0.000000 6.706497 12.736317 2.361941 7.332094 2.661716 3.603377 6.359293 6.446410 3.415845 8.462432 1.024140 8.025980 4.204485 3.195487 3.931622 5.150364 5.285612 2.090256 8.951644 2.583009 9.873579 3.376537 9.197313 3.989034 10.905923 4.540673 10.300011 4.772991 11.091769 3.968617 2.707403 3.519236 4.974608 4.870248 5.628313 5.787797 5.114054 0.000000 12.736279 6.706500 7.332097 2.361941 6.359331 6.446388 2.661702 3.603385 8.462450 3.415846 8.025966 1.024140 4.204468 5.150350 5.285577 3.195423 3.931663 8.951623 2.090257 9.873624 2.583015 9.197218 3.376535 10.905957 3.989040 10.299921 4.540673 11.091740 4.772994 4.870263 5.628222 5.787756 5.114026 3.968524 2.707292 3.519354 4.974667 8.204506 0.000000 5.094168 14.976132 4.401772 9.039297 5.009572 5.297854 7.822992 8.368701 5.252127 9.998555 2.675838 9.875763 6.107877 5.295832 5.506581 6.758820 7.379006 2.188103 10.949951 1.096684 11.870412 3.449043 11.286620 2.168310 12.997367 3.920781 12.468610 3.424726 13.264679 6.083326 4.513437 4.729937 6.389376 6.162971 7.347937 7.958240 7.288944 2.367339 9.936403 0.000000 14.976056 5.094168 9.039213 4.401791 7.822911 8.368621 5.009549 5.297832 9.998488 5.252205 9.875663 2.675839 6.107765 6.758668 7.378918 5.295686 5.506536 10.949859 2.188103 11.870374 1.096684 11.286481 3.449043 12.997331 2.168310 12.468484 3.920782 13.264600 3.424727 6.162809 7.347707 7.958134 7.288905 6.083143 4.513207 4.729916 6.389369 9.936304 2.367350 11.827398 0.000000 5.093419 13.069880 2.859973 6.916082 4.491020 2.507944 6.348940 5.915531 3.327518 7.419474 2.745129 8.269727 4.777296 4.979928 3.430816 5.884431 5.506263 2.192205 9.213569 3.450879 10.473156 1.095021 9.111002 3.928020 11.502593 2.166127 10.278453 3.426359 11.404191 6.054871 4.919418 3.282743 3.768043 5.791311 6.814592 6.504206 5.121443 3.752147 8.703076 4.365220 10.762217 0.000000 13.069934 5.093416 6.916247 2.859954 6.349139 5.915640 4.491028 2.508012 7.419665 3.327430 8.269866 2.745132 4.777377 5.884535 5.506357 4.979941 3.430934 9.213683 2.192208 10.473307 3.450880 9.111050 1.095021 11.502721 3.928020 10.278489 2.166124 11.404267 3.426357 5.791388 6.814659 6.504297 5.121551 6.054889 4.919367 3.282861 3.768220 8.703238 3.752145 10.762407 4.365223 8.268971 0.000000 3.031700 17.002346 6.246058 10.555701 7.218116 6.765888 9.303894 9.991820 6.918679 11.246141 4.621627 11.629176 7.952600 7.453072 7.000180 8.506032 9.246397 3.446985 12.796026 2.174891 13.805022 3.926831 13.101462 1.093721 14.993109 3.444304 14.349566 2.180280 15.236508 8.349299 6.666641 6.121735 7.634311 7.806557 9.260134 9.976598 9.148618 4.684308 11.684733 2.493043 13.758670 5.021732 12.476373 0.000000 17.002285 3.031702 10.555639 6.246069 9.303831 9.991758 7.218094 6.765866 11.246098 6.918744 11.629101 4.621625 7.952494 8.505884 9.246327 7.452932 7.000133 12.795956 3.446984 13.804995 2.174890 13.101353 3.926830 14.993082 1.093721 14.349466 3.444304 15.236447 2.180281 7.806379 9.259917 9.976506 9.148604 8.349125 6.666418 6.121684 7.634317 11.684661 4.684314 13.758674 2.493042 12.476222 5.021732 15.799862 0.000000 3.032927 15.354665 5.267654 8.818268 6.862059 4.902103 8.115848 8.058197 5.589061 9.047161 4.653500 10.309669 6.986943 7.230176 5.525623 7.836373 7.837418 3.441149 11.353912 3.917827 12.631023 2.171430 11.289198 3.443692 13.723864 1.093672 12.500205 2.179391 13.653519 8.325782 6.945939 5.095089 5.638912 7.524065 8.848017 8.862566 7.537970 5.504265 10.665346 5.014427 12.861988 2.485428 10.410660 4.349180 14.702487 0.000000 15.354713 3.032927 8.818403 5.267642 8.116001 8.058278 6.862056 4.902130 9.047333 5.589020 10.309785 4.653499 6.986970 7.836414 7.837480 7.230144 5.525678 11.354008 3.441150 12.631148 3.917828 11.289244 2.171430 13.723971 3.443692 12.500240 1.093672 13.653585 2.179391 7.524063 8.848025 8.862620 7.538062 8.325749 6.945834 5.095117 5.639039 10.665482 5.504263 12.862144 5.014428 10.410670 2.485424 14.702613 4.349181 12.620291 0.000000 0.3113677 0.0256923 0.0248658 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= 314 315 315 315 316 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 23436 NPrTT= 116071 LenC2= 18093 LenP2D= 53257. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 344 RedAO= T EigKep= 7.16D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 313 314 314 314 314 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1926.09456414887 -1925.64070859654 0.453855552333 -1926.53507715187 -0.894368555330 -1926.83213005157 -0.297052899701 -1926.92032859016 -0.088198538591 -1926.92611013459 -0.005781544427 -1926.92748689491 -0.001376760321 -1926.92769335666 -0.000206461744 -1926.92771484231 -0.000021485654 -1926.92772020981 -0.000005367499 -1926.92772114270 -0.000000932889 -1926.92772125165 -0.000000108954 -1926.92772127382 -0.000000022170 -1926.92772127493 -0.000000001104 -1926.92772127502 -0.000000000091 -1926.92772127500 0.000000000019 -1926.92772127 16 1.903396847051e+03 -1.072744534874e+04 3.791559593132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377780 IEndB= 377780 NGot= 939524096 MDV= 939281637 LenX= 939281637 LenY= 939162860 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. 1.11767084e-05 9.72761110e-04 3.48777629e+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 43 44 45 46 47 35 35 15 15 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017380786 0.010546835 -0.005832254 0.017380571 -0.010549953 -0.005826530 -0.012898365 0.054732591 0.072057683 0.012897439 -0.054694267 0.072090596 0.012534545 -0.020253458 0.009077818 0.004912588 0.012971649 -0.023769986 -0.012533486 0.020257929 0.009066122 -0.004912554 -0.012984766 -0.023762271 -0.034195661 -0.100839728 -0.084170341 0.034195358 0.100795296 -0.084228259 -0.004039645 -0.005253195 0.004226212 0.004038960 0.005255339 0.004223298 -0.000001766 -0.000000828 0.006950463 0.021095116 0.003485461 0.021741109 0.011747417 0.029980336 -0.008982895 -0.021093432 -0.003472067 0.021742970 -0.011747758 -0.029984808 -0.008966236 0.004096640 0.000417186 0.009717203 -0.004095799 -0.000412544 0.009716604 0.005778449 -0.002261892 -0.000762831 -0.005778095 0.002262318 -0.000763344 0.006901812 -0.000848987 -0.003940379 -0.006902418 0.000847932 -0.003939686 -0.009348838 -0.000068398 0.006077132 0.009348641 0.000071581 0.006077321 -0.001431422 0.005041543 -0.008402988 0.001431887 -0.005046368 -0.008399876 0.002442743 -0.001328254 0.000316805 -0.002443224 0.001328118 0.000315200 -0.000784024 0.008380301 0.000810989 0.000721754 0.003869966 -0.000881789 0.001658392 -0.000758355 0.003155223 -0.000008298 -0.000049400 0.010503222 0.000783419 -0.008379253 0.000816348 -0.000721786 -0.003870576 -0.000878880 -0.001657314 0.000760018 0.003154517 0.000009085 0.000055388 0.010503212 0.006517627 0.004690879 -0.010102334 -0.006517552 -0.004696624 -0.010099392 0.000519789 -0.003421518 0.004902474 -0.000519926 0.003423790 0.004900015 0.000586065 -0.001288543 0.000833076 -0.000586264 0.001289538 0.000831808 -0.001308920 0.000207186 0.000263098 0.001308900 -0.000206958 0.000263234 -0.000469661 0.000473147 -0.000311785 0.000469797 -0.000473581 -0.000311699 0.100839728 0.021181028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1926.98573199964 -1926.98583617993 -0.000104180295 -1926.98582380564 0.000012374288 -1926.98583907196 -0.000015266317 -1926.98583939143 -0.000000319467 -1926.98583949054 -0.000000099114 -1926.98583950024 -0.000000009701 -1926.98583950073 -0.000000000489 -1926.98583950081 -0.000000000075 -1926.98583950079 0.000000000014 -1926.98583950 10 1.901216985232e+03 -1.057879661532e+04 3.718897074494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377780 IEndB= 377780 NGot= 939524096 MDV= 939281637 LenX= 939281637 LenY= 939162860 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 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V V V V V V -76.540212 -76.540211 -18.826652 -18.826651 -18.822756 -18.822755 -18.773226 -18.773225 -14.062352 -14.062351 -10.007494 -10.007482 -9.992047 -9.992033 -9.984997 -9.984996 -9.978549 -9.970576 -9.970575 -9.937334 -9.937334 -9.936687 -9.936686 -9.934889 -9.934888 -9.930620 -9.930619 -6.509599 -6.509591 -4.726516 -4.726515 -4.725440 -4.725437 -4.725106 -4.725105 -1.009606 -1.004793 -0.960682 -0.959758 -0.917369 -0.914559 -0.880779 -0.880598 -0.808128 -0.807248 -0.797223 -0.754956 -0.754488 -0.707569 -0.707474 -0.690636 -0.683702 -0.671317 -0.669485 -0.665096 -0.621545 -0.600034 -0.588398 -0.582059 -0.569592 -0.555598 -0.532518 -0.519089 -0.516391 -0.508749 -0.498688 -0.489637 -0.477580 -0.470405 -0.459921 -0.451251 -0.447292 -0.445016 -0.441514 -0.427760 -0.427397 -0.416395 -0.415971 -0.407005 -0.406550 -0.404079 -0.399973 -0.396445 -0.385960 -0.381846 -0.375611 -0.369013 -0.368974 -0.349632 -0.345180 -0.344182 -0.338297 -0.337917 -0.325391 -0.323152 -0.312285 -0.310424 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0.403035 0.404139 0.407610 0.409660 0.413632 0.416986 0.434836 0.439590 0.441545 0.447946 0.449656 0.455926 0.458241 0.470266 0.476148 0.479422 0.486065 0.490978 0.496630 0.509757 0.518866 0.523069 0.536265 0.552099 0.572118 0.585821 0.588048 0.592176 0.599279 0.603420 0.608322 0.619347 0.634611 0.634658 0.645700 0.660005 0.663636 0.679473 0.703683 0.721828 0.722495 0.728043 0.736302 0.740280 0.746016 0.765972 0.785100 0.792082 0.800857 0.802523 0.822740 0.825432 0.831718 0.854548 0.879811 0.882413 0.885225 0.906875 0.913646 0.918856 0.926552 0.926904 0.945642 0.954135 0.955390 0.978088 0.982929 0.987248 0.996345 1.009492 1.012722 1.014185 1.018773 1.023193 1.026508 1.057479 1.079013 1.100122 1.105034 1.134226 1.146269 1.152921 1.156558 1.173262 1.210797 1.213445 1.229723 1.251048 1.276607 1.313632 1.317513 1.329998 1.412882 1.420635 1.463158 1.466944 1.555354 1.555491 1.580455 1.587682 1.697923 1.760858 4.620993 4.637006 4.684864 4.692494 4.706331 4.715625 6.243697 6.273272 7.441227 7.446979 22.249270 22.251100 22.399468 22.499519 22.499971 22.543373 22.544362 22.547279 22.554937 22.574695 22.600159 22.601044 22.624460 22.667230 22.667515 22.748301 22.748457 31.492144 31.494559 41.421975 41.440474 41.473098 41.473755 41.507490 41.524695 166.604505 166.640355 106.133319 106.133354 29.117414 29.117527 29.117097 29.117229 29.117995 29.117995 22.045589 22.045606 15.957682 15.959011 15.957198 15.958811 15.957719 15.957719 15.957211 15.957474 15.957474 15.955141 15.955142 15.955048 15.955056 15.954987 15.954988 15.954588 15.954592 15.609101 15.609117 14.676249 14.676271 14.674728 14.674888 14.674238 14.674270 2.366593 2.437679 2.687453 2.698320 2.658067 2.737312 2.030335 2.020812 1.432718 1.409757 1.659198 0.966827 0.966265 1.609607 1.608147 1.714731 1.611841 1.662465 1.664336 1.727842 2.030311 1.671575 1.477061 1.651534 1.587035 1.675613 1.554238 1.442164 1.332335 1.411402 1.563913 1.603994 1.507081 1.634458 1.356391 1.476208 1.346170 1.337701 1.465625 1.481836 1.490218 1.296831 1.316764 1.531656 1.332406 1.252711 1.412906 1.530636 1.660291 1.614110 2.269321 1.650009 1.686527 2.074389 1.286575 1.334001 1.371708 1.369079 1.259529 1.335965 2.222174 2.176642 2.068411 2.162313 2.250790 2.281171 2.018937 2.170465 1.854216 1.616622 0.903220 0.789162 1.385376 1.617255 1.169612 1.177483 1.398692 1.401541 3.242732 3.241293 1.414183 1.423844 1.782767 1.612301 1.654196 1.525695 2.151003 2.601341 2.049199 2.361357 2.499826 1.794566 1.705468 0.426663 0.568945 1.567931 0.436263 0.704172 0.819242 0.379173 0.990481 1.690106 2.023318 1.533036 1.973968 1.581609 1.793449 1.291496 1.464552 1.642962 1.481853 1.506414 1.758175 1.892281 1.537680 1.425024 1.816494 1.527054 1.514312 1.889040 1.253998 1.366461 1.405614 1.408621 1.633838 1.422914 1.795625 1.500728 1.066488 1.077562 1.394337 1.446899 1.527724 1.789303 1.846770 1.492418 1.368807 1.430394 1.823894 1.647970 1.389226 1.550175 1.559582 1.983466 1.440011 1.868929 1.432173 2.300255 1.692609 1.692269 1.682080 1.415955 1.374749 1.598002 1.808967 1.532859 1.603459 1.627830 1.474561 1.886086 1.727162 1.822569 2.289517 2.362838 1.737278 1.949230 1.585380 1.545148 2.013771 1.895200 2.093681 2.176642 2.184135 2.079306 1.930580 1.992869 1.983525 1.994457 1.976653 1.844704 1.891389 1.158428 1.239373 2.275286 2.446796 1.872495 2.220954 2.009869 1.833919 2.276424 2.013398 2.091559 2.038316 2.111410 2.619180 3.187691 2.212669 3.105467 2.491587 2.458544 2.491526 2.374953 2.131476 1.971498 2.347781 2.259890 2.446967 2.363733 2.358326 2.378130 2.433670 2.130961 2.309779 2.739335 2.528377 2.641505 2.625023 2.582838 2.807426 2.947343 2.780809 2.698610 2.801266 2.898956 2.962338 2.842969 2.794590 2.809894 2.888567 2.909932 2.872247 3.031252 3.032411 2.907066 2.864453 2.771835 2.961211 2.945967 3.094843 2.967624 3.029573 3.109529 3.108538 2.974478 2.902694 3.012779 2.983892 2.891335 2.795344 2.674025 2.805801 2.604489 2.571527 2.781922 3.334982 2.866865 2.996780 2.919074 3.018953 2.774100 2.732662 3.437649 3.362870 3.442734 3.536154 3.341477 4.961259 4.948181 4.703264 4.769890 5.283730 5.362904 11.459558 11.456181 11.499537 11.495812 11.530771 11.530953 25.379541 25.390819 3.403874 3.412993 57.403577 57.403711 57.409626 57.402189 57.402100 57.406491 57.407334 57.399316 57.399463 57.398750 57.390019 57.390552 57.379661 57.396145 57.396261 57.381904 57.382005 80.071081 80.070606 105.849118 105.848381 105.847447 105.847373 105.843290 105.840765 431.484845 431.524412 1.901216985232D+03 PT7512.200S 2018-02-22T20:21:20.000+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 43 44 45 46 47 Br Br P P O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.024723 0.024723 1.341992 1.341996 -0.458568 -0.468677 -0.458569 -0.468678 -0.527454 -0.527453 -0.834467 -0.834469 0.217949 -0.413565 -0.354624 -0.413565 -0.354625 0.532813 0.532812 -0.422927 -0.422926 -0.310536 -0.310537 -0.144153 -0.144153 -0.186931 -0.186930 -0.254606 -0.254606 0.248388 0.230544 0.247415 0.275508 0.248389 0.230544 0.247415 0.275508 0.338416 0.338416 0.231672 0.231671 0.291054 0.291054 0.251686 0.251687 0.253322 0.253323 0.00000 -18.82276 -18.77323 -18.77322 -14.06235 -14.06235 -10.00749 -10.00748 -9.99205 -9.99203 -9.98500 -9.98500 -9.97855 -9.97058 -9.97058 -9.93733 -9.93733 -9.93669 -9.93669 -9.93489 -9.93489 -9.93062 -9.93062 -6.50960 -6.50959 -4.72652 -4.72652 -4.72544 -4.72544 -4.72511 -4.72510 -1.00961 -1.00479 -0.96068 -0.95976 -0.91737 -0.91456 -0.88078 -0.88060 -0.80813 -0.80725 -0.79722 -0.75496 -0.75449 -0.70757 -0.70747 -0.69064 -0.68370 -0.67132 -0.66948 -0.66510 -0.62155 -0.60003 -0.58840 -0.58206 -0.56959 -0.55560 -0.53252 -0.51909 -0.51639 -0.50875 -0.49869 -0.48964 -0.47758 -0.47041 -0.45992 -0.45125 -0.44729 -0.44502 -0.44151 -0.42776 -0.42740 -0.41640 -0.41597 -0.40700 -0.40655 -0.40408 -0.39997 -0.39645 -0.38596 -0.38185 -0.37561 -0.36901 -0.36897 -0.34963 -0.34518 -0.34418 -0.33830 -0.33792 -0.32539 -0.32315 -0.31229 -0.31042 -0.29483 -0.29340 -0.28170 -0.28071 -0.27552 -0.27540 -0.27354 -0.27118 -0.26078 -0.26074 -0.26029 -0.25951 -0.25371 -0.25368 -0.21033 -0.21028 -0.07760 -0.07681 -0.06583 -0.06551 -0.05667 -0.05600 -0.05489 -0.05315 -0.04680 -0.03090 0.00504 0.00935 0.02228 0.02973 0.03138 0.03936 0.03956 0.04304 0.04811 0.05013 0.05193 0.05432 0.05621 0.06246 0.06770 0.07363 0.07382 0.08249 0.08616 0.08860 0.09057 0.09606 0.10408 0.11408 0.11549 0.12207 0.13371 0.13504 0.13667 0.14305 0.14306 0.14763 0.15159 0.15164 0.16602 0.16693 0.17103 0.17992 0.18141 0.19096 0.19907 0.19993 0.21469 0.21778 0.23308 0.24163 0.24759 0.26366 0.26560 0.27403 0.27442 0.27531 0.28019 0.28277 0.28866 0.29515 0.29751 0.30472 0.31147 0.31531 0.32056 0.32869 0.33170 0.33240 0.33594 0.33620 0.34413 0.34460 0.35187 0.35322 0.36427 0.37042 0.37226 0.37379 0.37530 0.37537 0.37699 0.38397 0.38657 0.39305 0.39767 0.39970 0.40303 0.40414 0.40761 0.40966 0.41363 0.41699 0.43484 0.43959 0.44155 0.44795 0.44966 0.45593 0.45824 0.47027 0.47615 0.47942 0.48607 0.49098 0.49663 0.50976 0.51887 0.52307 0.53626 0.55210 0.57212 0.58582 0.58805 0.59218 0.59928 0.60342 0.60832 0.61935 0.63461 0.63466 0.64570 0.66000 0.66364 0.67947 0.70368 0.72183 0.72249 0.72804 0.73630 0.74028 0.74602 0.76597 0.78510 0.79208 0.80086 0.80252 0.82274 0.82543 0.83172 0.85455 0.87981 0.88241 0.88523 0.90688 0.91365 0.91886 0.92655 0.92690 0.94564 0.95413 0.95539 0.97809 0.98293 0.98725 0.99634 1.00949 1.01272 1.01418 1.01877 1.02319 1.02651 1.05748 1.07901 1.10012 1.10503 1.13423 1.14627 1.15292 1.15656 1.17326 1.21080 1.21344 1.22972 1.25105 1.27661 1.31363 1.31751 1.33000 1.41288 1.42063 1.46316 1.46694 1.55535 1.55549 1.58045 1.58768 1.69792 1.76086 4.62099 4.63701 4.68486 4.69249 4.70633 4.71562 6.24370 6.27327 7.44123 7.44698 22.24927 22.25110 22.39947 22.49952 22.49997 22.54337 22.54436 22.54728 22.55494 22.57469 22.60016 22.60104 22.62446 22.66723 22.66752 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0.39611 1.13276 0.85895 0.97595 1.00116 1.19828 1.03626 1.06878 0.47377 0.38471 0.39603 1.15916 0.83114 0.79629 0.88452 1.00724 1.11494 0.98399 0.31829 0.44681 0.33627 1.15916 0.83114 0.79629 0.88452 1.00724 1.11488 0.98406 0.31829 0.44672 0.33636 1.17432 0.81399 0.72600 0.49055 0.85947 0.86620 0.86960 0.00272 0.02641 0.00623 1.17443 0.81405 0.73796 0.67011 0.91383 0.80018 0.86080 0.18220 0.10654 0.10582 1.17442 0.81403 0.74190 0.65656 0.88325 0.81639 0.87745 0.10272 0.08770 0.16049 1.17443 0.81405 0.73796 0.67011 0.91385 0.80026 0.86070 0.18221 0.10656 0.10580 1.17442 0.81403 0.74190 0.65656 0.88325 0.81652 0.87732 0.10272 0.08775 0.16042 1.17442 0.81414 0.76788 0.28675 0.82268 0.80965 0.92731 -0.10523 0.10093 -0.16731 1.17442 0.81414 0.76788 0.28675 0.82268 0.80967 0.92729 -0.10522 0.10082 -0.16721 1.17434 0.81414 0.74845 0.53932 0.88231 0.83994 0.90640 0.10572 0.23367 0.16706 1.17434 0.81414 0.74845 0.53932 0.88231 0.83998 0.90636 0.10573 0.23366 0.16706 1.17433 0.81412 0.75137 0.53772 0.91592 0.82149 0.89531 0.15668 0.17307 0.09678 1.17433 0.81412 0.75137 0.53772 0.91592 0.82152 0.89529 0.15668 0.17298 0.09687 1.17440 0.81410 0.75739 0.51410 0.90842 0.80475 0.89823 0.10090 0.12303 0.05214 1.17440 0.81410 0.75739 0.51410 0.90841 0.80479 0.89820 0.10090 0.12291 0.05226 1.17440 0.81406 0.75667 0.53194 0.87386 0.81284 0.92345 -0.04349 0.17484 0.15261 1.17440 0.81406 0.75667 0.53194 0.87386 0.81291 0.92338 -0.04348 0.17485 0.15260 1.17450 0.81406 0.74560 0.66242 0.79720 0.81833 0.91598 0.04372 0.18862 0.07835 1.17450 0.81406 0.74560 0.66243 0.79720 0.81834 0.91598 0.04372 0.18854 0.07843 0.51185 0.24232 0.51179 0.27188 0.51091 0.26300 0.50860 0.20675 0.51184 0.24232 0.51179 0.27188 0.51091 0.26300 0.50860 0.20675 0.48573 0.16245 0.48572 0.16245 0.51392 0.25759 0.51392 0.25759 0.50986 0.21189 0.50986 0.21189 0.51200 0.23645 0.51200 0.23645 0.51138 0.23454 0.51138 0.23454 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 43 44 45 46 47 Br Br P P O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.014514 0.014514 1.326366 1.326367 -0.473264 -0.464063 -0.473261 -0.464063 -0.526649 -0.526648 -0.878647 -0.878648 0.164520 -0.365915 -0.314905 -0.365928 -0.314900 0.568778 0.568778 -0.411350 -0.411349 -0.336790 -0.336788 -0.147460 -0.147460 -0.171190 -0.171188 -0.238796 -0.238797 0.245837 0.216326 0.226093 0.284647 0.245837 0.216331 0.226091 0.284644 0.351828 0.351828 0.228497 0.228498 0.278250 0.278247 0.251551 0.251550 0.254083 0.254083 0.00000 7.98317893e-05 1.08975073e-03 3.79730979e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.0028 9.6518 9.6518 -229.8360 -234.6011 -191.2061 -2.8055 0.0004 0.0124 -11.2882 -16.0534 27.3417 -2.8055 0.0004 0.0124 0.0169 0.0260 78.8449 0.0500 0.0414 176.3477 -0.0351 -0.0149 53.1341 73.6337 -35031.7152 -3122.8360 -1312.1615 1318.9526 -0.3463 716.8048 0.2877 -0.1625 0.2691 -6215.9261 -5232.4325 -730.2663 0.2673 -0.0258 259.5870 0 -1926.9858395 4.231E-9 7.381E-5 -8.3925313,-11.93532,20.3278513,-2.0858355,0.0002699,0.0091918 C01 [X(C17H18Br2N2O6P2)] 0.0000798 0.0010898 3.7973098 @ -0.000028539 0.000018870 -0.000005140 0.000028553 -0.000018860 -0.000005210 0.000290933 0.000201479 0.000134440 -0.000290918 -0.000201640 0.000134526 -0.000102176 0.000140935 0.000022276 -0.000046860 0.000009975 0.000165389 0.000101965 -0.000140757 0.000022323 0.000046797 -0.000009633 0.000165474 -0.000071181 -0.000235624 -0.000211975 0.000071157 0.000235598 -0.000211943 -0.000069503 0.000078386 0.000075899 0.000069526 -0.000078122 0.000076085 -0.000000044 0.000000085 0.000085192 -0.000013834 -0.000073076 -0.000069236 -0.000054065 -0.000051869 -0.000120081 0.000013927 0.000072978 -0.000069317 0.000053995 0.000051652 -0.000120120 0.000028308 -0.000067896 -0.000024037 -0.000028438 0.000067529 -0.000024015 0.000024215 0.000009870 0.000000892 -0.000024199 -0.000009829 0.000000896 -0.000013802 0.000006474 -0.000007132 0.000013900 -0.000006480 -0.000007270 -0.000046059 0.000017875 0.000008489 0.000046016 -0.000017888 0.000008472 -0.000033481 0.000030122 -0.000010699 0.000033555 -0.000030104 -0.000010691 0.000073287 -0.000050056 0.000007632 -0.000073306 0.000050053 0.000007569 0.000017867 0.000007746 -0.000004232 0.000003192 -0.000010779 -0.000004417 0.000017608 -0.000009519 0.000014853 0.000027447 0.000000652 0.000001947 -0.000017843 -0.000007764 -0.000004227 -0.000003160 0.000010711 -0.000004411 -0.000017608 0.000009501 0.000014800 -0.000027415 -0.000000696 0.000001900 0.000001860 -0.000031212 -0.000018743 -0.000001736 0.000031304 -0.000018898 0.000000712 0.000002087 -0.000001088 -0.000000717 -0.000002114 -0.000001108 -0.000003706 -0.000002313 0.000004382 0.000003766 0.000002336 0.000004354 0.000004026 -0.000000003 -0.000008308 -0.000004009 -0.000000022 -0.000008352 0.000000235 -0.000002579 0.000006445 -0.000000248 0.000002614 0.000006419 549.9472219999999 AuxInfo=1/0/N:24,26,25,27,20,22,21,23,14,15,16,17,28,29,18,19,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,22.1,23.1,28.4,29.4/rA:47BrBrP4P4OOOOO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s18;s19;s18;s19;s20;s21;s22;s23;s1s24s26;s2s25s27;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000257744 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H18Br2N2O6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 549.9472219999999 0 1 AuxInfo=1/0/N:24,26,25,27,20,22,21,23,14,15,16,17,28,29,18,19,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,22.1,23.1,28.4,29.4/rA:47BrBrP4P4OOOOO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s18;s19;s18;s19;s20;s21;s22;s23;s1s24s26;s2s25s27;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-959.inp" -scrdir="/scratch/" chk=000257744-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 000257744 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 79 79 31 31 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 30.9737634 30.9737634 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000582 0.000122 0.062715 0.025266 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.761191e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3031.6967184330 344 782 344 113 113 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 47 47 47 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 0 0 0 0 0 549.9472219999999 AuxInfo=1/0/N:24,26,25,27,20,22,21,23,14,15,16,17,28,29,18,19,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,22.1,23.1,28.4,29.4/rA:47BrBrP4P4OOOOO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s18;s19;s18;s19;s20;s21;s22;s23;s1s24s26;s2s25s27;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.955245 0.000000 7.419191 11.172019 0.000000 11.171981 7.419191 6.014859 0.000000 8.803469 10.136176 1.750379 5.556097 0.000000 7.412144 10.615072 1.738966 4.745509 2.741933 0.000000 10.136134 8.803456 5.556064 1.750382 5.065565 4.411208 0.000000 10.615064 7.412142 4.745529 1.738967 4.411253 3.558917 2.741931 0.000000 7.859094 11.474815 1.574278 7.036512 2.790786 2.749141 6.861529 5.538363 0.000000 11.474749 7.859110 7.036504 1.574279 6.861556 5.538339 2.790798 2.749137 7.965541 0.000000 6.209297 12.560198 1.747767 6.881342 2.656487 2.774369 6.000016 5.932154 2.890305 7.886962 0.000000 12.560173 6.209296 6.881358 1.747766 6.000064 5.932144 2.656477 2.774378 7.886993 2.890306 7.766165 0.000000 9.112563 9.112515 3.177906 3.177906 2.540737 2.513936 2.540732 2.513935 4.488617 4.488624 3.883111 3.883096 0.000000 9.068633 9.721557 2.762051 4.608534 1.485929 3.022822 3.844462 3.869469 4.100355 6.004480 3.223878 4.954232 1.553785 0.000000 7.786230 10.237359 2.754626 3.719551 3.040024 1.488825 3.031193 3.004746 4.080891 4.606255 3.285715 4.921624 1.551905 2.545258 0.000000 9.721620 9.068542 4.608533 2.762033 3.844466 3.869468 1.485930 3.022806 6.004475 4.100356 4.954245 3.223817 1.553788 2.481846 2.537274 0.000000 10.237364 7.786223 3.719558 2.754642 3.031237 3.004726 3.040040 1.488820 4.606253 4.080895 4.921641 3.285752 1.551901 2.537279 2.564131 2.545260 0.000000 4.784007 13.730209 2.841777 7.633710 4.047660 3.406528 6.675702 6.784949 3.688073 8.440441 1.425931 8.710495 4.885168 4.485142 3.921819 5.820576 5.985113 0.000000 13.730191 4.784007 7.633733 2.841779 6.675749 6.784946 4.047648 3.406535 8.440484 3.688084 8.710503 1.425930 4.885138 5.820543 5.985101 4.485065 3.921840 9.740039 0.000000 4.246908 14.906390 4.105106 8.737937 5.052242 4.775337 7.598952 8.028441 4.903955 9.565593 2.448403 9.743024 5.949464 5.379395 5.095289 6.683368 7.178568 1.419356 10.832128 0.000000 14.906341 4.246908 8.737900 4.105118 7.598924 8.028394 5.052223 4.775324 9.565574 4.904008 9.742973 2.448403 5.949382 6.683261 7.178512 5.379273 5.095264 10.832078 1.419356 11.849922 0.000000 4.251119 13.860123 3.244010 7.572128 4.765617 3.248728 6.785001 6.690442 3.835704 8.142445 2.486194 8.863432 5.220152 5.204584 3.942383 6.202155 6.160504 1.419401 9.882110 2.451516 11.084618 0.000000 13.860144 4.251118 7.572224 3.244000 6.785124 6.690495 4.765613 3.248757 8.142566 3.835670 8.863509 2.486193 5.220170 6.202185 6.160544 5.204547 3.942442 9.882170 1.419402 11.084718 2.451517 9.895351 0.000000 2.926173 16.092173 5.290048 9.655949 6.389086 5.732830 8.494232 9.021380 5.962199 10.324170 3.746491 10.785640 7.078842 6.672207 6.047648 7.732907 8.315496 2.456906 11.925329 1.410495 12.984537 2.833115 12.165439 0.000000 16.092132 2.926173 9.655921 5.290056 8.494210 9.021341 6.389067 5.732816 10.324163 5.962248 10.785600 3.746491 7.078759 7.732797 8.315448 6.672088 6.047619 11.925289 2.456907 12.984540 1.410495 12.165354 2.833114 14.152178 0.000000 2.927799 15.128861 4.650469 8.617084 6.163267 4.538680 7.776932 7.854975 5.115004 9.023603 3.768110 10.000090 6.478480 6.531956 5.114379 7.322801 7.454432 2.451870 11.071073 2.824165 12.291857 1.410640 11.093511 2.452174 13.406026 0.000000 15.128883 2.927798 8.617172 4.650463 7.777039 7.855022 6.163260 4.538697 9.023721 5.114986 10.000163 3.768109 6.478479 7.322805 7.454464 6.531903 5.114414 11.071130 2.451872 12.291949 2.824167 11.093516 1.410640 13.406104 2.452175 12.317274 0.000000 1.962315 16.185277 5.499397 9.591742 6.848104 5.624439 8.564926 8.934270 6.039200 10.068208 4.247070 10.892741 7.296510 7.157238 6.044782 8.007211 8.425081 2.821693 12.024436 2.434143 13.178330 2.439439 12.159178 1.409593 14.337157 1.409632 13.407390 0.000000 16.185269 1.962314 9.591771 5.499399 8.564965 8.934273 6.848091 5.624438 10.068263 6.039219 10.892758 4.247070 7.296464 8.007152 8.425072 7.157148 6.044780 12.024445 2.821694 13.178376 2.434144 12.159141 2.439439 14.337195 1.409593 13.407354 1.409632 14.432640 0.000000 10.111917 9.124446 3.652959 4.793969 2.047214 4.013839 4.156571 4.156307 4.804433 6.306640 4.173165 4.739103 2.213136 1.103804 3.519163 2.764075 2.760543 5.490549 5.454248 6.297004 6.132840 6.278716 5.927744 7.627075 7.115795 7.612037 6.942023 8.194049 7.468764 0.000000 8.471300 10.675024 3.077471 5.188698 2.130592 3.415879 4.081944 4.689174 4.553245 6.517275 2.894406 5.592976 2.189098 1.109758 2.788972 2.676051 3.500373 4.027691 6.600389 4.697904 7.405082 4.919919 7.113036 5.975133 8.534600 6.151474 8.284241 6.591533 8.919518 1.804829 0.000000 7.038495 11.169062 3.032833 4.439709 3.390213 2.132656 3.357543 4.012989 4.497133 5.273435 2.922987 5.594070 2.198743 2.784070 1.108619 2.760181 3.527175 3.341031 6.773270 4.331441 7.886766 3.501407 7.096236 5.228917 9.095523 4.565829 8.419515 5.316974 9.320401 3.813949 2.567669 0.000000 8.054003 10.059759 3.646082 3.201021 4.041175 2.050332 2.758841 2.662283 4.782218 3.772845 4.251621 4.683403 2.210635 3.517496 1.100007 2.843589 2.811336 4.682914 5.759064 5.867688 7.036377 4.414318 5.861950 6.660632 8.176520 5.424805 7.189909 6.459916 8.231945 4.386400 3.807210 1.806097 0.000000 9.124555 10.111806 4.793963 3.652955 4.156540 4.156327 2.047218 4.013843 6.306632 4.804463 4.739107 4.173092 2.213141 2.764052 2.760556 1.103804 3.519165 5.454294 5.490459 6.132966 6.296857 5.927741 6.278675 7.115936 7.626929 6.942055 7.611977 7.468860 8.193942 3.175815 2.489584 2.521259 3.159839 0.000000 10.675135 8.471128 5.188735 3.077402 4.081996 4.689184 2.130585 3.415816 6.517296 4.553193 5.593050 2.894282 2.189108 2.676093 3.500377 1.109756 2.788961 6.600480 4.027537 7.405257 4.697699 7.113051 4.919810 8.534773 5.974930 8.284278 6.151345 8.919627 6.591362 2.489655 2.967659 3.763211 3.865701 1.804830 0.000000 11.169084 7.038461 4.439696 3.032898 3.357566 4.012961 3.390294 2.132656 5.273397 4.497180 5.594090 2.923085 2.198746 2.760175 3.527180 2.784107 1.108620 6.773290 3.341079 7.886837 4.331431 7.096203 3.501470 9.095589 5.228885 8.419493 4.565848 9.320425 5.316956 2.521233 3.763193 4.372684 3.836698 3.813973 2.567694 0.000000 10.059715 8.054062 3.201016 3.646092 2.758898 2.662226 4.041169 2.050330 3.772834 4.782204 4.683405 4.251679 2.210619 2.843599 2.811307 3.517490 1.100008 5.759046 4.682978 7.036388 5.867710 5.861884 4.414435 8.176518 6.660657 7.189842 5.424906 8.231908 6.459975 3.159831 3.865713 3.836658 3.121000 4.386392 3.807211 1.806091 0.000000 6.706497 12.736317 2.361941 7.332093 2.661716 3.603377 6.359293 6.446411 3.415845 8.462432 1.024140 8.025980 4.204485 3.195487 3.931622 5.150364 5.285612 2.090257 8.951644 2.583009 9.873579 3.376537 9.197313 3.989034 10.905923 4.540673 10.300011 4.772991 11.091769 3.968617 2.707403 3.519236 4.974608 4.870248 5.628313 5.787796 5.114054 0.000000 12.736279 6.706499 7.332097 2.361941 6.359332 6.446388 2.661702 3.603385 8.462449 3.415846 8.025966 1.024140 4.204467 5.150350 5.285577 3.195423 3.931663 8.951623 2.090256 9.873624 2.583015 9.197218 3.376534 10.905957 3.989039 10.299921 4.540673 11.091740 4.772993 4.870263 5.628222 5.787756 5.114026 3.968525 2.707292 3.519354 4.974666 8.204506 0.000000 5.094167 14.976132 4.401772 9.039296 5.009571 5.297854 7.822992 8.368701 5.252127 9.998554 2.675838 9.875763 6.107877 5.295832 5.506582 6.758820 7.379006 2.188103 10.949951 1.096684 11.870412 3.449043 11.286620 2.168310 12.997367 3.920781 12.468610 3.424726 13.264679 6.083326 4.513437 4.729937 6.389376 6.162971 7.347937 7.958240 7.288945 2.367339 9.936403 0.000000 14.976055 5.094168 9.039213 4.401791 7.822911 8.368621 5.009549 5.297832 9.998487 5.252205 9.875663 2.675840 6.107765 6.758668 7.378918 5.295685 5.506536 10.949859 2.188103 11.870374 1.096684 11.286480 3.449043 12.997330 2.168310 12.468483 3.920782 13.264600 3.424727 6.162808 7.347707 7.958133 7.288905 6.083143 4.513207 4.729916 6.389369 9.936303 2.367349 11.827397 0.000000 5.093419 13.069879 2.859973 6.916082 4.491020 2.507943 6.348940 5.915531 3.327518 7.419474 2.745129 8.269726 4.777296 4.979927 3.430816 5.884431 5.506262 2.192205 9.213570 3.450878 10.473156 1.095020 9.111002 3.928019 11.502592 2.166127 10.278453 3.426359 11.404191 6.054871 4.919418 3.282743 3.768044 5.791310 6.814592 6.504206 5.121443 3.752146 8.703076 4.365220 10.762216 0.000000 13.069934 5.093416 6.916248 2.859955 6.349140 5.915641 4.491029 2.508012 7.419665 3.327431 8.269867 2.745132 4.777377 5.884536 5.506357 4.979942 3.430935 9.213684 2.192208 10.473307 3.450881 9.111050 1.095021 11.502721 3.928019 10.278489 2.166124 11.404268 3.426357 5.791389 6.814660 6.504297 5.121551 6.054889 4.919368 3.282862 3.768220 8.703238 3.752145 10.762407 4.365223 8.268972 0.000000 3.031700 17.002346 6.246058 10.555701 7.218116 6.765888 9.303895 9.991821 6.918680 11.246141 4.621627 11.629176 7.952601 7.453072 7.000181 8.506032 9.246398 3.446985 12.796026 2.174892 13.805022 3.926831 13.101462 1.093722 14.993109 3.444304 14.349567 2.180280 15.236509 8.349299 6.666641 6.121736 7.634312 7.806558 9.260134 9.976598 9.148618 4.684309 11.684734 2.493043 13.758670 5.021733 12.476374 0.000000 17.002285 3.031702 10.555640 6.246069 9.303832 9.991759 7.218094 6.765866 11.246099 6.918744 11.629102 4.621626 7.952494 8.505885 9.246328 7.452932 7.000134 12.795957 3.446984 13.804995 2.174891 13.101353 3.926831 14.993082 1.093722 14.349467 3.444305 15.236447 2.180281 7.806379 9.259918 9.976506 9.148604 8.349125 6.666419 6.121685 7.634317 11.684661 4.684314 13.758674 2.493042 12.476223 5.021733 15.799863 0.000000 3.032927 15.354664 5.267654 8.818268 6.862059 4.902103 8.115848 8.058197 5.589062 9.047161 4.653501 10.309669 6.986944 7.230176 5.525624 7.836373 7.837418 3.441149 11.353913 3.917828 12.631024 2.171431 11.289198 3.443692 13.723864 1.093673 12.500206 2.179391 13.653519 8.325783 6.945939 5.095090 5.638912 7.524065 8.848017 8.862566 7.537970 5.504266 10.665346 5.014428 12.861988 2.485429 10.410660 4.349180 14.702488 0.000000 15.354713 3.032927 8.818403 5.267642 8.116001 8.058278 6.862055 4.902130 9.047332 5.589020 10.309785 4.653499 6.986970 7.836414 7.837480 7.230144 5.525678 11.354008 3.441150 12.631147 3.917828 11.289243 2.171430 13.723971 3.443692 12.500240 1.093671 13.653585 2.179391 7.524063 8.848025 8.862620 7.538062 8.325749 6.945834 5.095117 5.639039 10.665482 5.504263 12.862144 5.014428 10.410670 2.485424 14.702613 4.349181 12.620292 0.000000 C17H18Br2N2O6P2 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 0 0 0 0 0 549.9472219999999 AuxInfo=1/0/N:24,26,25,27,20,22,21,23,14,15,16,17,28,29,18,19,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25,26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,22.1,23.1,28.4,29.4/rA:47BrBrP4P4OOOOO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s18;s19;s18;s19;s20;s21;s22;s23;s1s24s26;s2s25s27;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3113677 0.0256923 0.0248658 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= 23436 NPrTT= 116071 LenC2= 18093 LenP2D= 53257. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 344 RedAO= T EigKep= 7.16D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 313 314 315 315 315 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1926.13633232027 -1925.19628937490 0.940042945374 -1926.37250786868 -1.176218493779 -1926.76821941869 -0.395711550015 -1926.96174355019 -0.193524131495 -1926.97534239250 -0.013598842316 -1926.98428463311 -0.008942240602 -1926.98559212677 -0.001307493668 -1926.98566498373 -0.000072856960 -1926.98569558743 -0.000030603692 -1926.98570035184 -0.000004764419 -1926.98570107616 -0.000000724314 -1926.98570114447 -0.000000068316 -1926.98570114924 -0.000000004764 -1926.98570114968 -0.000000000446 -1926.98570114965 0.000000000030 -1926.98570114971 -0.000000000053 -1926.98570115 17 1.901217325681e+03 -1.057879699832e+04 3.718897253059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378340 IEndB= 378340 NGot= 939524096 MDV= 939281077 LenX= 939281077 LenY= 939162300 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523278 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= 650000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 6.40D+02 1.13D+01. AX will form 144 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 1.33D+02 1.55D+00. 141 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 1.05D+00 1.76D-01. 141 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 1.57D-03 4.47D-03. 122 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 3.32D-07 4.86D-05. 15 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 4.13D-11 4.79D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 1.22D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-14 Solved reduced A of dimension 707 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.706 -56.896 216.753 -0.003 0.006 233.697 635.493 -123.101 415.570 0.004 0.009 511.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9278.200S 2018-02-22T21:00:23.000+01:00 -76.54021 -76.54021 -18.82665 -18.82665 -18.82274 -18.82274 -18.77323 -18.77323 -14.06234 -14.06234 -10.00750 -10.00749 -9.99204 -9.99203 -9.98500 -9.98500 -9.97856 -9.97057 -9.97057 -9.93733 -9.93733 -9.93668 -9.93668 -9.93489 -9.93489 -9.93062 -9.93062 -6.50960 -6.50959 -4.72652 -4.72652 -4.72544 -4.72544 -4.72511 -4.72510 -1.00961 -1.00479 -0.96068 -0.95976 -0.91737 -0.91456 -0.88078 -0.88060 -0.80812 -0.80724 -0.79722 -0.75495 -0.75449 -0.70757 -0.70747 -0.69064 -0.68370 -0.67131 -0.66949 -0.66510 -0.62154 -0.60003 -0.58840 -0.58206 -0.56959 -0.55559 -0.53252 -0.51909 -0.51639 -0.50875 -0.49869 -0.48964 -0.47758 -0.47041 -0.45992 -0.45126 -0.44729 -0.44501 -0.44152 -0.42776 -0.42740 -0.41639 -0.41597 -0.40700 -0.40655 -0.40408 -0.39997 -0.39645 -0.38596 -0.38184 -0.37561 -0.36901 -0.36898 -0.34963 -0.34518 -0.34418 -0.33829 -0.33792 -0.32539 -0.32315 -0.31229 -0.31042 -0.29483 -0.29339 -0.28170 -0.28070 -0.27553 -0.27540 -0.27355 -0.27118 -0.26078 -0.26074 -0.26029 -0.25951 -0.25371 -0.25368 -0.21032 -0.21028 -0.07760 -0.07680 -0.06582 -0.06550 -0.05667 -0.05600 -0.05489 -0.05315 -0.04680 -0.03090 0.00506 0.00937 0.02227 0.02972 0.03138 0.03936 0.03955 0.04305 0.04810 0.05015 0.05195 0.05431 0.05621 0.06249 0.06771 0.07364 0.07386 0.08251 0.08617 0.08861 0.09058 0.09607 0.10408 0.11409 0.11547 0.12210 0.13372 0.13505 0.13667 0.14305 0.14305 0.14762 0.15158 0.15163 0.16601 0.16692 0.17102 0.17995 0.18141 0.19100 0.19904 0.19990 0.21470 0.21779 0.23306 0.24163 0.24761 0.26366 0.26560 0.27401 0.27442 0.27533 0.28019 0.28277 0.28868 0.29520 0.29756 0.30471 0.31144 0.31530 0.32054 0.32869 0.33172 0.33241 0.33593 0.33618 0.34412 0.34459 0.35185 0.35321 0.36428 0.37040 0.37227 0.37378 0.37530 0.37538 0.37700 0.38400 0.38657 0.39303 0.39765 0.39971 0.40303 0.40415 0.40761 0.40965 0.41361 0.41701 0.43485 0.43959 0.44155 0.44797 0.44966 0.45591 0.45822 0.47025 0.47611 0.47933 0.48601 0.49097 0.49661 0.50976 0.51887 0.52308 0.53630 0.55216 0.57214 0.58583 0.58809 0.59218 0.59931 0.60344 0.60833 0.61936 0.63462 0.63467 0.64570 0.66003 0.66365 0.67947 0.70371 0.72183 0.72250 0.72807 0.73632 0.74030 0.74603 0.76597 0.78509 0.79214 0.80087 0.80251 0.82278 0.82551 0.83173 0.85455 0.87981 0.88242 0.88523 0.90692 0.91367 0.91886 0.92655 0.92690 0.94570 0.95413 0.95539 0.97810 0.98293 0.98725 0.99635 1.00948 1.01274 1.01419 1.01875 1.02318 1.02650 1.05749 1.07900 1.10012 1.10505 1.13422 1.14628 1.15292 1.15656 1.17328 1.21080 1.21345 1.22972 1.25103 1.27662 1.31361 1.31750 1.32999 1.41290 1.42067 1.46315 1.46694 1.55535 1.55549 1.58044 1.58768 1.69798 1.76093 4.62101 4.63701 4.68485 4.69248 4.70633 4.71562 6.24370 6.27327 7.44123 7.44699 22.24927 22.25110 22.39947 22.49952 22.49997 22.54337 22.54436 22.54728 22.55494 22.57470 22.60016 22.60105 22.62445 22.66723 22.66752 22.74830 22.74846 31.49215 31.49457 41.42198 41.44048 41.47309 41.47375 41.50750 41.52471 166.60451 166.64036 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 43 44 45 46 47 Br Br P P O O O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.014502 0.014502 1.326981 1.326984 -0.473376 -0.464330 -0.473373 -0.464330 -0.526722 -0.526722 -0.878703 -0.878706 0.163874 -0.366165 -0.314330 -0.366177 -0.314324 0.568656 0.568655 -0.411189 -0.411188 -0.336798 -0.336796 -0.147489 -0.147490 -0.171231 -0.171230 -0.238770 -0.238771 0.245907 0.216433 0.226012 0.284546 0.245907 0.216438 0.226009 0.284543 0.351829 0.351829 0.228460 0.228460 0.278214 0.278211 0.251551 0.251550 0.254079 0.254080 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 27 28 29 Br Br P P O O O O O O N N C C C C C C C C C C C C C C C C C 0.014502 0.014502 1.326981 1.326984 -0.473376 -0.464330 -0.473373 -0.464330 -0.526722 -0.526722 -0.526875 -0.526877 0.163874 0.096174 0.196228 0.096168 0.196228 0.568656 0.568655 -0.182729 -0.182728 -0.058584 -0.058585 0.104061 0.104061 0.082848 0.082850 -0.238770 -0.238771 0.00000 -5.83645237e-05 1.03691455e-04 3.79733721e+00 4.46705605e+02 -5.68960150e+01 2.16753136e+02 -3.26472021e-03 5.59805935e-03 2.33697254e+02 -3.6926 -3.3501 -1.5880 -0.0008 -0.0003 0.0007 7.4773 8.2391 15.1717 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4361 8.1430 15.1605 29.9800 32.7394 45.4723 52.7552 66.5537 73.9982 94.8160 96.3938 114.9868 128.1641 164.3678 179.5070 192.6064 204.1898 207.6841 208.3849 236.4436 253.3366 255.3687 258.4020 286.7103 297.8549 299.5475 322.7347 328.1681 333.6800 346.2904 369.3999 392.2109 393.9177 404.1904 406.1942 417.3187 431.2944 432.0739 469.4482 492.5483 493.3032 522.5903 540.3884 541.1999 589.9430 603.5388 608.1674 619.1342 626.1651 632.9157 643.8454 661.8210 681.4707 705.7976 705.8202 768.7201 768.9614 771.2122 811.1727 811.2003 829.6022 829.7245 868.6130 871.8813 886.4839 897.6158 922.4947 930.1150 941.4201 941.4552 952.3210 956.7947 962.2899 962.4312 979.6390 989.1531 989.2223 1012.5601 1065.4511 1065.4690 1094.8063 1097.9261 1117.4362 1121.2657 1121.5649 1157.0079 1158.9619 1196.0794 1196.1040 1214.3716 1218.8197 1244.7720 1245.3772 1271.1841 1298.0008 1298.1903 1323.8419 1326.9466 1328.3587 1339.5522 1344.8129 1360.2415 1378.2136 1393.4547 1393.4687 1435.6955 1435.7849 1440.8943 1441.6209 1452.2437 1464.5524 1477.0515 1478.0710 1587.4660 1587.4732 1605.2382 1605.6934 2968.9922 2974.2435 2992.3751 2995.5163 3065.1478 3070.8051 3115.7853 3115.9923 3127.9505 3127.9613 3148.2737 3148.2833 3169.9216 3169.9285 3174.2064 3174.2244 3527.7488 3527.7863 18.1446 14.6918 16.7098 3.7156 3.8544 6.6039 7.8935 6.6089 9.1978 6.6563 10.9478 6.0000 6.7531 5.3406 3.9512 8.2409 11.3508 4.9388 11.8375 3.2955 9.2968 6.7554 6.0208 7.1987 5.2304 5.4607 6.5391 7.6136 7.0660 3.4775 2.4207 3.1002 4.1693 3.3167 3.0187 5.6745 9.2243 8.0133 4.0982 1.9068 2.0538 5.6406 1.9229 1.9636 6.1322 7.1146 6.7732 6.2877 6.8047 7.2885 6.9682 8.5347 5.3326 3.2697 3.2742 5.9086 4.4567 4.8466 1.3198 1.3202 1.5578 1.5626 5.2152 5.1921 2.5760 3.2399 2.3984 4.2078 1.3651 1.3654 8.1783 2.2312 1.3659 1.3861 3.8670 4.8143 4.7817 2.6336 2.5381 2.5334 15.4951 15.8042 3.0530 1.3725 1.4584 2.1238 1.7626 1.1154 1.1154 1.0915 1.0525 2.0865 2.0655 1.4025 1.4062 1.4047 1.6830 2.3775 1.9948 1.3211 1.1977 1.2812 1.2548 4.1786 4.1634 1.8964 1.8982 1.0788 1.0765 1.0848 1.1053 2.4659 2.4371 6.4035 6.4011 6.1688 6.1556 1.0625 1.0650 1.0658 1.0673 1.1002 1.1014 1.0985 1.0992 1.0900 1.0900 1.0901 1.0901 1.0951 1.0951 1.0965 1.0965 1.0754 1.0754 0.0006 0.0006 0.0023 0.0020 0.0024 0.0080 0.0129 0.0172 0.0297 0.0353 0.0599 0.0467 0.0654 0.0850 0.0750 0.1801 0.2788 0.1255 0.3029 0.1085 0.3515 0.2596 0.2369 0.3486 0.2734 0.2887 0.4013 0.4831 0.4635 0.2457 0.1946 0.2810 0.3812 0.3192 0.2935 0.5823 1.0110 0.8814 0.5321 0.2726 0.2945 0.9076 0.3308 0.3389 1.2574 1.5269 1.4760 1.4201 1.5719 1.7202 1.7019 2.2025 1.4591 0.9597 0.9610 2.0572 1.5526 1.6984 0.5117 0.5119 0.6317 0.6338 2.3183 2.3255 1.1927 1.5380 1.2025 2.1448 0.7128 0.7130 4.3700 1.2034 0.7452 0.7565 2.1865 2.7753 2.7569 1.5909 1.6975 1.6945 10.9426 11.2245 2.2461 1.0167 1.0809 1.6751 1.3949 0.9402 0.9402 0.9484 0.9212 1.9048 1.8874 1.3353 1.3958 1.3948 1.7379 2.4665 2.0738 1.3967 1.2762 1.3966 1.4043 4.7805 4.7631 2.3030 2.3056 1.3197 1.3182 1.3479 1.3968 3.1697 3.1370 9.5077 9.5042 9.3654 9.3507 5.5184 5.5507 5.6228 5.6428 6.0899 6.1191 6.2830 6.2880 6.2835 6.2836 6.3658 6.3659 6.4837 6.4837 6.5090 6.5091 7.8852 7.8854 0.0640 0.0832 0.0000 0.0128 0.2448 3.5605 0.3987 3.2788 0.4155 3.1368 2.3846 0.8484 0.0788 1.0216 5.8141 0.0224 1.1850 8.1622 0.0627 0.0709 5.7239 2.8291 0.2874 0.0036 8.6259 0.0022 45.9497 2.0375 112.0615 0.8057 6.5361 2.4753 9.7200 1.1776 0.7377 25.9077 9.7657 86.2730 6.5871 122.8883 21.9032 11.5271 12.7519 14.7216 90.8034 0.4163 65.3054 4.3812 5.6052 1.4261 298.4021 78.1226 93.1787 0.0717 0.6049 225.9069 2.6337 10.4992 38.0012 4.0997 114.2609 15.2112 418.4180 0.3500 0.1571 22.4223 56.6741 0.0120 1.0474 0.0149 488.8932 4.9354 0.3353 0.5539 28.3629 82.3999 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