Gaussian 09 GINC-KIMIK2073 CBGUSER 000282563 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 464.1158999999997 0 1 AuxInfo=1/0/N:29,30,28,26,27,24,21,22,20,25,19,16,15,23,12,13,17,18,14,1,11,10,6,7,8,9,4,5,2,3/E:(1,2)(4,5)(7,8)(17,18)(23,24)(25,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:47BrOOO1O1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s8s9;;s10s12;s1s12;s12;s13;s2s6s14;s3s7s14;s15;s15;s16;s16;s11s19;s20;s23s24;s21;s22;s26s27;s2;s3;s12;s13;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8087.inp" -scrdir="/scratch/" chk=000282563.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282563 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 16 16 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 5 6 7 8 9 10 11 12 12 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 24 24 25 26 26 27 27 28 29 29 29 30 30 30 14 17 29 18 30 10 10 17 18 11 11 13 23 13 14 15 31 16 32 17 18 19 20 21 22 23 33 24 34 26 35 27 36 25 25 37 38 28 39 28 40 41 42 43 44 45 46 47 1.9757 1.3591 1.4604 1.3629 1.4613 1.2111 1.2204 1.2107 1.2037 1.2202 1.2203 1.5379 1.4812 1.5513 1.5583 1.5164 1.1371 1.514 1.1347 1.5342 1.5387 1.4021 1.4039 1.4022 1.4032 1.4011 1.097 1.3985 1.0968 1.3978 1.0903 1.3966 1.0919 1.4031 1.3951 1.0912 1.0952 1.3984 1.0897 1.3991 1.0902 1.0897 1.0969 1.0952 1.0941 1.0956 1.0983 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 4 4 5 8 8 9 13 13 13 14 14 15 10 10 10 12 12 16 1 1 1 12 12 17 12 12 19 13 13 21 2 2 6 3 3 7 15 15 23 15 15 24 16 16 26 16 16 27 11 11 19 20 20 25 23 23 24 21 21 28 22 22 28 26 26 27 2 2 2 42 42 43 3 3 3 45 45 46 2 3 10 10 10 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 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 29 30 5 13 13 9 23 23 14 15 31 15 31 31 12 16 32 16 32 32 12 17 18 17 18 18 19 20 20 21 22 22 6 14 14 7 14 14 23 33 33 24 34 34 26 35 35 27 36 36 19 25 25 25 37 37 24 38 38 28 39 39 28 40 40 27 41 41 42 43 44 43 44 44 45 46 47 46 47 47 116.5102 116.3094 125.8821 116.5141 117.5975 124.8175 117.5701 117.6124 114.3763 110.5097 106.9983 110.5969 105.5674 108.4564 111.8916 106.1673 106.6273 112.3712 109.9571 109.6021 108.4631 107.3278 107.4579 114.0786 109.814 109.4627 118.39 122.1082 119.5017 119.164 120.7505 120.0836 123.1326 110.2515 126.6158 124.4984 108.864 126.5993 119.2317 121.2827 119.4843 120.6007 119.9671 119.4322 119.7555 120.4672 119.777 119.8246 120.1989 119.9721 119.1814 119.2974 121.5213 120.4151 119.7748 119.8101 118.7292 119.9773 121.2934 120.203 119.7875 120.0091 120.1532 119.8119 120.0347 119.9756 120.0375 119.9865 101.7147 108.8599 110.0981 111.9767 112.2896 111.4363 102.2036 107.3519 110.7991 112.1765 112.185 111.6305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 17 17 17 30 30 18 18 18 4 4 4 5 5 5 8 8 9 9 14 14 14 15 15 15 31 31 31 13 13 13 15 15 15 31 31 31 13 13 14 14 31 31 10 10 12 12 32 32 1 1 12 12 18 18 1 1 12 12 17 17 12 12 20 20 12 12 19 19 13 13 22 22 13 13 21 21 15 15 33 33 15 15 34 34 16 16 35 35 16 16 36 36 11 11 19 19 20 20 37 37 21 21 39 39 22 22 40 40 2 2 2 2 2 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 17 17 29 29 29 18 18 30 30 30 13 13 13 13 13 13 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 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 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 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 6 14 42 43 44 7 14 45 46 47 12 16 32 12 16 32 19 25 19 25 10 16 32 10 16 32 10 16 32 1 17 18 1 17 18 1 17 18 19 20 19 20 19 20 21 22 21 22 21 22 2 6 2 6 2 6 3 7 3 7 3 7 23 33 23 33 24 34 24 34 26 35 26 35 27 36 27 36 11 25 11 25 25 37 25 37 28 39 28 39 28 40 28 40 24 38 24 38 23 38 23 38 27 41 27 41 26 41 26 41 4.6059 -175.4937 -173.4589 68.2009 -54.2268 8.2798 -169.5932 -162.6515 79.1728 -42.9546 143.443 -93.6304 23.1851 -37.4169 85.5097 -157.6748 -178.5933 1.4412 1.4823 -178.4832 -75.9174 164.7493 42.3766 158.5011 39.1678 -83.2048 40.6093 -78.724 158.9034 -170.8731 -51.3267 71.9664 -45.3373 74.2091 -162.4978 71.7777 -168.6759 -45.3828 -127.5478 52.5816 104.7662 -75.1043 -10.5536 169.5759 115.8923 -63.6105 -121.4839 59.0133 1.0893 -178.4134 -50.4937 129.4024 -170.6785 9.2176 65.8382 -114.2657 -54.2655 127.918 63.5217 -114.2949 -170.5148 11.6687 -179.8547 -0.2575 0.0193 179.6165 179.7285 -0.2363 -0.1406 179.8946 179.7491 -0.4699 -0.7448 179.0363 -179.7723 0.992 0.7295 -178.5062 -179.8588 0.1059 0.5366 -179.4987 0.1388 -179.9105 -179.8962 0.0546 0.2549 -179.9816 -179.5277 0.2358 -0.2234 179.942 179.0141 -0.8205 179.8562 -0.1378 -0.1085 179.8975 -0.0144 179.9795 -179.9651 0.0288 0.2498 -179.9999 -179.5131 0.2372 -0.2656 179.984 179.5685 -0.1819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 282 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= 22791 NPrTT= 117552 LenC2= 19581 LenP2D= 60539. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 335 RedAO= T EigKep= 5.64D-04 NBF= 335 NBsUse= 335 1.00D-06 EigRej= -1.00D+00 NBFU= 335 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00264 0.00391 0.00553 0.00583 0.00617 0.00682 0.00886 0.00903 0.01442 0.01550 0.01644 0.02032 0.02060 0.02067 0.02070 0.02084 0.02091 0.02102 0.02104 0.02106 0.02109 0.02112 0.02112 0.02115 0.02120 0.02130 0.02150 0.02245 0.02317 0.03914 0.04308 0.04499 0.04797 0.05122 0.05326 0.05548 0.06285 0.06997 0.07173 0.08572 0.09608 0.10169 0.10194 0.10651 0.10699 0.11031 0.14371 0.15270 0.15863 0.15952 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16008 0.16019 0.16030 0.16172 0.16887 0.18788 0.20587 0.21199 0.21998 0.22011 0.22013 0.22624 0.22823 0.23302 0.23518 0.23646 0.24469 0.24993 0.25000 0.25001 0.25004 0.25162 0.25322 0.25369 0.25764 0.25989 0.26901 0.28478 0.28703 0.28869 0.29396 0.29942 0.30066 0.30250 0.31078 0.31957 0.33426 0.33894 0.34016 0.34027 0.34047 0.34167 0.34217 0.34222 0.34285 0.34352 0.34630 0.34674 0.34786 0.34790 0.34841 0.34846 0.36816 0.38247 0.40618 0.41629 0.41693 0.41759 0.43121 0.45025 0.45165 0.45336 0.45403 0.45607 0.45890 0.45966 0.46065 0.48507 0.49020 0.53076 0.63951 0.93304 0.95278 0.95826 0.99592 1.00170 RFO step: Lambda=-1.83312653D-07. 1 2 0.00117997 0.00000062 0.00000040 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 R45 R46 R47 R48 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 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 3.87821 2.59007 2.80766 2.58815 2.81404 2.41383 2.43872 2.37093 2.36782 2.43990 2.44073 2.94942 2.80631 2.96858 2.99180 2.90315 2.09048 2.88594 2.07730 2.92578 2.92797 2.66980 2.68356 2.67515 2.67886 2.66219 2.06679 2.67046 2.06624 2.66895 2.07189 2.66526 2.07132 2.66557 2.66179 2.06868 2.06528 2.67081 2.06977 2.67397 2.06966 2.07009 2.07436 2.08280 2.08321 2.07479 2.08236 2.08267 2.02727 2.01938 2.18245 2.04122 2.05757 2.16323 2.05865 2.06130 1.99169 1.91764 1.86359 1.98786 1.81415 1.87825 1.94228 1.84178 1.81344 1.98807 1.93861 1.92950 1.88345 1.86295 1.88744 2.01509 1.93464 1.87555 2.06191 2.14924 2.07179 2.07844 2.11798 2.08648 2.15935 1.94231 2.18120 2.18416 1.96313 2.13445 2.08723 2.12023 2.07565 2.10738 2.08890 2.08686 2.09945 2.08848 2.09524 2.09629 2.09830 2.08841 2.07118 2.07678 2.13523 2.10902 2.08651 2.08765 2.05563 2.09034 2.13721 2.09505 2.09159 2.09654 2.09833 2.08998 2.09487 2.09067 2.09667 2.09583 1.82244 1.91159 1.92042 1.94403 1.94497 1.91824 1.82245 1.89891 1.91848 1.94814 1.94729 1.92545 0.06464 -3.05089 -3.12596 1.07361 -1.03684 0.07302 -3.01172 -3.06460 1.13640 -0.97371 2.51415 -1.60429 0.42670 -0.69103 1.47372 -2.77847 -3.14094 0.00167 0.00269 -3.13788 -1.17193 3.03188 0.83945 2.85411 0.77474 -1.41770 0.82208 -1.25730 2.83345 -3.03716 -0.95529 1.18224 -0.81574 1.26614 -2.87953 1.22300 -2.97831 -0.84079 -2.13780 0.97962 1.88616 -1.27960 -0.11499 3.00243 1.93232 -1.18343 -2.21525 0.95219 -0.01801 -3.13376 -0.95754 2.21051 -3.05066 0.11738 1.06382 -2.05132 -0.80982 2.38677 1.25154 -1.83505 -2.81494 0.38166 3.12950 -0.02455 0.01098 3.14012 -3.13167 0.01962 -0.01438 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-0.00006 -0.00012 -0.00011 0.00005 0.00012 0.00010 0.00017 0.00009 0.00008 0.00008 0.00007 -0.00005 -0.00005 -0.00003 -0.00003 0.00005 0.00005 0.00003 0.00004 0.00000 -0.00002 -0.00008 -0.00009 0.00001 -0.00005 0.00002 -0.00004 -0.00003 0.00002 -0.00003 0.00003 0.00005 0.00003 0.00004 0.00002 -0.00007 -0.00005 -0.00006 -0.00004 0.00008 -0.00006 0.00001 0.00020 -0.00008 0.00015 -0.00002 0.00005 -0.00017 0.00003 0.00003 -0.00004 -0.00002 0.00015 -0.00002 -0.00005 -0.00002 0.00005 -0.00006 0.00005 0.00004 -0.00002 0.00003 0.00001 0.00003 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00008 -0.00005 0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00033 -0.00011 0.00008 -0.00021 -0.00005 -0.00003 0.00021 0.00002 -0.00005 0.00001 -0.00014 -0.00004 -0.00031 -0.00023 -0.00011 0.00009 0.00018 0.00034 0.00004 -0.00004 0.00000 -0.00005 0.00008 -0.00004 -0.00005 0.00007 -0.00001 0.00006 -0.00021 0.00013 0.00003 0.00002 -0.00005 0.00000 -0.00005 0.00005 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00009 0.00001 0.00007 -0.00005 -0.00001 -0.00009 0.00012 -0.00031 0.00031 0.00032 0.00033 -0.00060 -0.00022 0.00141 0.00143 0.00149 0.00169 0.00184 0.00178 0.00108 0.00123 0.00117 0.00005 0.00008 0.00000 0.00003 0.00043 0.00025 0.00041 0.00054 0.00036 0.00053 0.00060 0.00041 0.00058 0.00063 0.00018 0.00084 0.00058 0.00012 0.00079 0.00040 -0.00006 0.00061 -0.00045 -0.00032 -0.00063 -0.00051 -0.00043 -0.00030 0.00006 0.00011 0.00034 0.00039 0.00013 0.00018 -0.00127 -0.00171 -0.00078 -0.00121 -0.00135 -0.00178 -0.00007 0.00030 -0.00040 -0.00003 0.00008 0.00045 -0.00005 -0.00004 -0.00017 -0.00016 0.00005 -0.00012 0.00018 0.00001 -0.00002 0.00005 -0.00007 0.00000 -0.00001 0.00013 0.00004 0.00018 0.00008 0.00006 0.00008 0.00005 -0.00008 -0.00011 0.00009 0.00006 0.00003 0.00005 -0.00005 -0.00002 0.00003 0.00001 -0.00011 -0.00013 0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00005 0.00003 0.00002 0.00000 -0.00007 -0.00006 -0.00005 -0.00004 3.87829 2.59001 2.80767 2.58835 2.81396 2.41398 2.43869 2.37098 2.36764 2.43993 2.44076 2.94938 2.80629 2.96873 2.99178 2.90310 2.09046 2.88599 2.07723 2.92583 2.92801 2.66978 2.68359 2.67516 2.67889 2.66222 2.06680 2.67043 2.06626 2.66897 2.07190 2.66525 2.07130 2.66559 2.66180 2.06867 2.06529 2.67082 2.06977 2.67398 2.06966 2.07010 2.07436 2.08280 2.08321 2.07480 2.08236 2.08268 2.02732 2.01946 2.18240 2.04123 2.05756 2.16319 2.05866 2.06133 1.99202 1.91753 1.86367 1.98765 1.81410 1.87821 1.94248 1.84180 1.81339 1.98808 1.93847 1.92946 1.88314 1.86273 1.88733 2.01518 1.93483 1.87588 2.06195 2.14921 2.07178 2.07839 2.11807 2.08644 2.15930 1.94238 2.18119 2.18422 1.96292 2.13458 2.08726 2.12025 2.07561 2.10738 2.08885 2.08691 2.09948 2.08846 2.09525 2.09632 2.09832 2.08838 2.07119 2.07682 2.13518 2.10902 2.08652 2.08765 2.05567 2.09030 2.13721 2.09504 2.09160 2.09653 2.09832 2.08999 2.09487 2.09067 2.09667 2.09583 1.82244 1.91158 1.92038 1.94403 1.94501 1.91825 1.82254 1.89891 1.91855 1.94808 1.94728 1.92536 0.06475 -3.05120 -3.12565 1.07393 -1.03650 0.07242 -3.01193 -3.06318 1.13783 -0.97223 2.51584 -1.60245 0.42849 -0.68994 1.47495 -2.77730 -3.14089 0.00175 0.00270 -3.13785 -1.17149 3.03213 0.83986 2.85466 0.77510 -1.41717 0.82267 -1.25689 2.83403 -3.03653 -0.95511 1.18308 -0.81516 1.26626 -2.87873 1.22340 -2.97836 -0.84017 -2.13825 0.97930 1.88553 -1.28011 -0.11542 3.00212 1.93239 -1.18332 -2.21490 0.95258 -0.01788 -3.13358 -0.95881 2.20880 -3.05144 0.11617 1.06247 -2.05310 -0.80989 2.38708 1.25114 -1.83508 -2.81486 0.38211 3.12945 -0.02459 0.01081 3.13996 -3.13162 0.01950 -0.01420 3.13692 -3.13139 0.00646 -0.01521 3.12264 3.12809 0.00675 0.01250 -3.10884 -3.14111 -0.00060 0.01262 -3.13006 0.00730 -3.13773 3.13938 -0.00565 0.00741 -3.13925 -3.13042 0.00610 -0.00201 -3.14085 3.11944 -0.01940 3.13413 -0.00295 -0.00638 3.13973 0.00299 3.13994 -3.13516 0.00179 0.00316 3.13896 -3.13335 0.00245 -0.00585 3.14153 3.13298 -0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000021 0.005343 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.029936e-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 1 2 2 3 3 4 5 6 7 8 9 10 11 12 12 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 24 24 25 26 26 27 27 28 29 29 29 30 30 30 14 17 29 18 30 10 10 17 18 11 11 13 23 13 14 15 31 16 32 17 18 19 20 21 22 23 33 24 34 26 35 27 36 25 25 37 38 28 39 28 40 41 42 43 44 45 46 47 2.0523 1.3706 1.4857 1.3696 1.4891 1.2773 1.2905 1.2546 1.253 1.2911 1.2916 1.5608 1.485 1.5709 1.5832 1.5363 1.1062 1.5272 1.0993 1.5483 1.5494 1.4128 1.4201 1.4156 1.4176 1.4088 1.0937 1.4131 1.0934 1.4123 1.0964 1.4104 1.0961 1.4106 1.4086 1.0947 1.0929 1.4133 1.0953 1.415 1.0952 1.0954 1.0977 1.1022 1.1024 1.0979 1.1019 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 4 4 5 8 8 9 13 13 13 14 14 15 10 10 10 12 12 16 1 1 1 12 12 17 12 12 19 13 13 21 2 2 6 3 3 7 15 15 23 15 15 24 16 16 26 16 16 27 11 11 19 20 20 25 23 23 24 21 21 28 22 22 28 26 26 27 2 2 2 42 42 43 3 3 3 45 45 46 2 3 10 10 10 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 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 29 30 5 13 13 9 23 23 14 15 31 15 31 31 12 16 32 16 32 32 12 17 18 17 18 18 19 20 20 21 22 22 6 14 14 7 14 14 23 33 33 24 34 34 26 35 35 27 36 36 19 25 25 25 37 37 24 38 38 28 39 39 28 40 40 27 41 41 42 43 44 43 44 44 45 46 47 46 47 47 116.1542 115.7017 125.0453 116.9532 117.8901 123.9439 117.9519 118.104 114.1156 109.8728 106.7757 113.8958 103.9434 107.6156 111.2842 105.5264 103.9026 113.9083 111.074 110.5525 107.9136 106.7394 108.1424 115.456 110.847 107.4609 118.1386 123.1426 118.7047 119.0859 121.3515 119.5462 123.7218 111.2864 124.9734 125.1431 112.4791 122.2949 119.5895 121.4805 118.9262 120.744 119.6853 119.5684 120.2898 119.6612 120.0486 120.1088 120.224 119.6573 118.6697 118.9909 122.3394 120.8382 119.5481 119.6134 117.7791 119.7674 122.4529 120.0375 119.8392 120.1226 120.2254 119.7472 120.0272 119.7867 120.1304 120.0821 104.4181 109.5263 110.0318 111.3845 111.4388 109.9072 104.4187 108.7993 109.9208 111.62 111.5715 110.32 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 17 17 17 30 30 18 18 18 4 4 4 5 5 5 8 8 9 9 14 14 14 15 15 15 31 31 31 13 13 13 15 15 15 31 31 31 13 13 14 14 31 31 10 10 12 12 32 32 1 1 12 12 18 18 1 1 12 12 17 17 12 12 20 20 12 12 19 19 13 13 22 22 13 13 21 21 15 15 33 33 15 15 34 34 16 16 35 35 16 16 36 36 11 11 19 19 20 20 37 37 21 21 39 39 22 22 40 2 2 2 2 2 3 3 3 3 3 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 17 17 29 29 29 18 18 30 30 30 13 13 13 13 13 13 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 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 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 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 6 14 42 43 44 7 14 45 46 47 12 16 32 12 16 32 19 25 19 25 10 16 32 10 16 32 10 16 32 1 17 18 1 17 18 1 17 18 19 20 19 20 19 20 21 22 21 22 21 22 2 6 2 6 2 6 3 7 3 7 3 7 23 33 23 33 24 34 24 34 26 35 26 35 27 36 27 36 11 25 11 25 25 37 25 37 28 39 28 39 28 40 28 40 24 38 24 38 23 38 23 38 27 41 27 41 26 41 26 3.7035 -174.8033 -179.1045 61.5136 -59.4063 4.1835 -172.5586 -175.5884 65.1109 -55.7896 144.0499 -91.919 24.4484 -39.5929 84.4382 -159.1945 -179.9625 0.0959 0.1544 -179.7872 -67.1464 173.714 48.0967 163.5287 44.3891 -81.2282 47.1015 -72.0381 162.3446 -174.0166 -54.7339 67.7371 -46.7383 72.5444 -164.9847 70.0728 -170.6445 -48.1735 -122.4867 56.1284 108.0691 -73.3158 -6.5886 172.0264 110.7139 -67.8056 -126.9243 54.5562 -1.0316 -179.5511 -54.8628 126.6529 -174.7902 6.7255 60.9524 -117.5319 -46.3994 136.7521 71.7079 -105.1406 -161.2842 21.8672 179.3071 -1.4065 0.6292 179.9156 -179.4313 1.124 -0.8237 179.7316 -179.4142 0.3673 -0.8675 178.9139 179.2265 0.379 0.7137 -178.1338 -179.977 -0.0374 0.7183 -179.3421 0.423 -179.7726 179.8683 -0.3273 0.4234 -179.8688 -179.3572 0.3506 -0.117 -179.9581 178.7371 -1.104 179.5713 -0.1678 -0.368 179.8929 0.1732 179.9048 -179.6311 0.1005 0.1784 179.8472 -179.5285 0.1402 -0.3312 179.9998 179.5094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 464.1158999999997 AuxInfo=1/0/N:29,30,28,26,27,24,21,22,20,25,19,16,15,23,12,13,17,18,14,1,11,10,6,7,8,9,4,5,2,3/E:(1,2)(4,5)(7,8)(17,18)(23,24)(25,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:47BrOOO1O1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s8s9;;s10s12;s1s12;s12;s13;s2s6s14;s3s7s14;s15;s15;s16;s16;s11s19;s20;s23s24;s21;s22;s26s27;s2;s3;s12;s13;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.974434 0.000000 2.998632 4.083897 0.000000 5.970518 5.339572 4.360433 0.000000 5.080688 5.553723 3.017073 2.165306 0.000000 3.862791 2.260969 4.640459 4.104837 4.786975 0.000000 3.852525 3.001864 2.272617 3.571858 3.490955 3.609911 0.000000 6.040206 8.318832 7.820767 9.322099 8.167106 7.758227 9.213968 0.000000 5.119082 7.747831 6.275813 8.258809 6.734881 7.389469 8.008807 2.162941 0.000000 5.078993 5.015800 3.517111 1.211062 1.220390 3.886783 3.325621 8.242343 7.083641 0.000000 5.088702 7.472119 6.648447 8.267160 7.009499 6.948345 8.118022 1.220186 1.220301 7.151854 0.000000 2.877830 3.768599 2.900800 3.579319 2.821348 2.933160 3.464569 6.065100 5.072085 2.559412 4.992090 0.000000 4.325931 4.387793 3.779585 2.344093 2.365052 2.896607 3.709097 7.053091 6.188132 1.537916 6.042901 1.551252 0.000000 1.975700 2.375810 2.362447 4.047955 3.550709 2.456719 2.454627 6.859949 5.903707 3.275111 5.826832 1.558342 2.613474 0.000000 3.028505 4.322173 4.135151 4.832466 4.149048 3.338376 4.828583 4.731141 4.134547 3.857373 3.770736 1.516416 2.520766 2.527958 0.000000 5.372819 5.733613 4.999670 3.120752 3.068032 3.993441 5.200375 6.649295 5.950893 2.440105 5.735174 2.546849 1.514020 3.935247 2.821922 0.000000 2.839485 1.359124 3.693051 4.298706 4.536612 1.210749 2.819179 7.576018 6.986322 3.888625 6.685137 2.594803 3.076180 1.534189 3.206375 4.382740 0.000000 2.845182 2.924588 1.362888 3.738605 3.100340 3.446088 1.203730 8.072368 6.818588 3.103365 6.960538 2.534093 3.197638 1.538708 3.854831 4.632003 2.508880 0.000000 3.307138 5.358517 4.519829 5.872890 4.755554 4.693069 5.740410 3.572001 2.733724 4.773598 2.486046 2.507448 3.640201 3.467924 1.402108 3.664330 4.404836 4.628873 0.000000 3.773947 4.366606 5.273448 5.315263 5.144414 2.991667 5.508979 4.944080 4.943374 4.567784 4.258821 2.556100 3.049559 3.248233 1.403921 3.167579 3.270976 4.714003 2.423969 0.000000 6.287650 6.255564 6.243289 3.793037 4.324127 4.193377 6.129019 7.077041 6.770670 3.486278 6.343109 3.628111 2.515450 4.852054 3.579911 1.402197 4.909862 5.689475 4.504031 3.359135 0.000000 5.810664 6.728456 5.204277 3.875884 3.123717 5.226098 5.906379 6.284067 5.348635 3.021012 5.333945 3.113483 2.536455 4.641390 3.274737 1.403175 5.420011 5.199863 3.593332 3.942935 2.430546 0.000000 4.209679 6.238846 5.864426 7.092624 6.095308 5.521373 7.030402 2.314224 2.314829 6.043026 1.481158 3.797054 4.790384 4.658257 2.418164 4.565443 5.362063 5.934334 1.401061 2.777666 5.105613 4.457333 0.000000 4.588987 5.421078 6.463055 6.646084 6.406186 4.190289 6.847174 4.129670 4.721424 5.888339 3.762613 3.837727 4.369445 4.504421 2.434265 4.189467 4.490165 6.004563 2.806339 1.398480 4.148508 4.750597 2.407676 0.000000 4.786800 6.281893 6.726685 7.442952 6.824465 5.334229 7.525373 2.736333 3.575328 6.533021 2.489255 4.335578 5.104632 5.099625 2.819461 4.803665 5.415290 6.537205 2.446865 2.424390 4.970233 4.984379 1.403090 1.395138 0.000000 7.411214 7.593967 7.412848 4.933759 5.320537 5.523350 7.474576 7.140705 7.017924 4.638523 6.551347 4.791058 3.802553 6.127569 4.505987 2.421906 6.250900 6.984497 5.145387 4.233402 1.397835 2.799346 5.489169 4.661497 5.283420 0.000000 7.011879 7.985992 6.563939 4.996832 4.403575 6.339988 7.292834 6.359004 5.663777 4.300307 5.583908 4.414972 3.815948 5.962029 4.268201 2.422497 6.657106 6.592302 4.373274 4.708503 2.800660 1.396559 4.894391 5.203076 5.297059 2.422443 0.000000 7.729490 8.365917 7.551681 5.445608 5.355602 6.465921 7.981224 6.793456 6.509274 4.970517 6.195593 5.111435 4.311176 6.599706 4.796217 2.797246 7.012740 7.371923 5.088676 4.832613 2.424078 2.423018 5.391326 5.161537 5.438227 1.398395 1.399146 0.000000 4.337263 1.460371 5.468450 6.070224 6.685481 2.690336 4.026597 9.330441 8.985391 5.980468 8.586374 4.988878 5.340989 3.740544 5.422937 6.612276 2.398288 4.233494 6.548193 5.149209 6.881036 7.756117 7.292460 6.080247 7.102669 8.203594 8.947170 9.145612 0.000000 4.390251 5.187088 1.461303 4.657475 3.267994 5.798852 2.716029 9.057752 7.347928 4.009777 7.860014 4.164539 4.732615 3.725366 5.486178 5.895534 4.906056 2.399644 5.817130 6.643780 7.173433 5.971463 7.179101 7.862207 8.107861 8.305801 7.295655 8.360958 6.463932 0.000000 3.102286 4.534829 2.402604 3.801773 2.365259 4.009253 3.641025 6.055148 4.693917 2.626809 4.886340 1.137148 2.175058 2.161638 2.164358 2.932345 3.516857 2.599356 2.556605 3.461063 4.231249 3.003022 3.953831 4.593931 4.802992 5.247194 4.321217 5.285159 5.862013 3.534277 0.000000 4.565929 3.904924 4.340726 2.442528 3.228385 2.058497 3.686883 7.611703 6.978022 2.156729 6.687298 2.212593 1.134720 2.753337 2.982703 2.175447 2.599254 3.430019 4.301159 3.046225 2.582785 3.463706 5.318693 4.381445 5.370536 3.979479 4.597861 4.803730 4.605355 5.312195 3.105130 0.000000 3.364417 5.737380 4.067550 5.943423 4.466058 5.315860 5.662371 3.894530 2.414403 4.763739 2.684590 2.721804 3.931467 3.637623 2.183298 4.034862 4.855155 4.494474 1.097029 3.428593 5.095693 3.683636 2.163199 3.903100 3.432205 5.725864 4.519883 5.479461 7.049087 5.235649 2.291675 4.768976 0.000000 4.143974 3.940398 5.436696 4.885324 5.155552 2.173371 5.211500 6.017551 6.019942 4.359269 5.355622 2.777985 2.864406 3.233519 2.170798 3.169124 2.804214 4.628759 3.419451 1.096831 3.114968 4.257373 3.874469 2.160157 3.412946 4.164427 5.072953 5.034559 4.502718 6.752156 3.853224 2.461585 4.340341 0.000000 6.337334 5.821272 6.458631 3.808649 4.763927 3.617864 5.983013 7.630373 7.454770 3.734325 6.937675 3.874370 2.719847 4.816775 3.877812 2.169158 4.534968 5.690199 5.007934 3.371420 1.090295 3.421403 5.589567 4.207637 5.267523 2.157881 3.890909 3.409960 6.242060 7.422521 4.681608 2.304378 5.697924 2.787382 0.000000 5.467631 6.692051 4.527636 3.945328 2.594144 5.511787 5.563780 6.283214 4.997956 2.916243 5.219832 2.970970 2.749908 4.429492 3.366864 2.168492 5.469919 4.779104 3.463378 4.357180 3.420856 1.091868 4.503126 5.224962 5.298694 3.891100 2.160121 3.412005 7.856357 5.186853 2.468078 3.841980 3.230405 4.772429 4.325653 0.000000 5.404888 5.815795 7.365831 7.216968 7.237429 4.472090 7.513489 4.800236 5.687862 6.592772 4.643044 4.713441 5.054993 5.262705 3.419882 4.833220 4.963611 6.776181 3.897513 2.159188 4.496386 5.526509 3.400415 1.091202 2.156562 4.909342 5.864734 5.582477 6.231440 8.767105 5.565942 4.862801 4.994300 2.479351 4.362141 6.121401 0.000000 5.701583 7.203568 7.772376 8.496080 7.889032 6.290028 8.595184 2.428347 3.906794 7.601558 2.697024 5.430518 6.166852 6.158066 3.914575 5.767342 6.408958 7.605350 3.433684 3.424544 5.803632 5.882171 2.168835 2.175613 1.095231 5.935524 6.012591 6.036596 7.939085 9.153478 5.869821 6.399245 4.325387 4.325573 6.089407 6.230202 2.506513 0.000000 8.212625 8.171037 8.369502 5.673370 6.305183 6.001036 8.263192 7.731469 7.847301 5.528649 7.269855 5.689759 4.671849 6.931086 5.320135 3.409217 6.863932 7.842109 6.002723 4.808557 2.157542 3.889084 6.198116 5.068694 5.779766 1.089749 3.410199 2.160412 8.622811 9.284308 6.244520 4.644817 6.673834 4.616070 2.480676 4.980805 5.087932 6.307267 0.000000 7.562725 8.811075 6.995435 5.771378 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3.315360 4.562391 0.000000 2.931331 2.878602 1.369588 3.693016 2.930464 3.480204 1.252995 8.309344 6.964751 2.979762 7.116293 2.579364 3.207472 1.549413 3.949530 4.632894 2.497474 0.000000 3.506687 5.580116 4.806567 5.970514 4.861421 4.765466 5.833150 3.646833 2.771025 4.822292 2.489446 2.530483 3.633254 3.585184 1.412795 3.667579 4.540563 4.762344 0.000000 3.931392 4.584096 5.502574 5.431343 5.297160 3.057826 5.533999 5.017783 5.009566 4.653119 4.275572 2.600442 3.121203 3.353628 1.420079 3.370373 3.413990 4.820575 2.437178 0.000000 6.549869 6.551327 6.416522 3.765013 4.358591 4.509878 6.006147 7.168961 6.766308 3.470056 6.364552 3.723081 2.537354 5.008028 3.735042 1.415628 5.195396 5.741862 4.560352 3.660601 0.000000 5.902807 6.855307 5.306707 3.988108 3.200426 5.414171 5.755866 6.308417 5.236202 3.089905 5.278501 3.151121 2.567990 4.680008 3.368926 1.417591 5.561373 5.163128 3.580197 4.143851 2.448011 0.000000 4.438450 6.518594 6.158604 7.194149 6.219038 5.608746 7.141715 2.381140 2.383396 6.104195 1.485033 3.831506 4.795977 4.796845 2.438480 4.597811 5.528993 6.086160 1.408771 2.790590 5.196396 4.481271 0.000000 4.787027 5.706675 6.719871 6.769213 6.573168 4.281973 6.911454 4.182598 4.796691 5.984805 3.774129 3.892176 4.438951 4.639719 2.462792 4.381749 4.669074 6.141331 2.821205 1.413145 4.450820 4.952473 2.413655 0.000000 5.023161 6.601250 7.020762 7.570296 6.988728 5.443534 7.636369 2.775455 3.652946 6.628885 2.495097 4.396672 5.156515 5.259002 2.861178 4.931164 5.613431 6.702864 2.469881 2.453924 5.179189 5.118204 1.410561 1.408560 0.000000 7.704415 7.929027 7.589939 4.913533 5.359587 5.868439 7.349954 7.255437 7.015519 4.641327 6.596868 4.905443 3.842193 6.302870 4.701252 2.452670 6.565534 7.039327 5.232128 4.593166 1.412350 2.827126 5.625428 5.056075 5.569960 0.000000 7.161670 8.180102 6.676041 5.082488 4.465471 6.586800 7.144062 6.409125 5.556576 4.360750 5.558596 4.485078 3.859565 6.043726 4.415427 2.450449 6.856852 6.573452 4.404618 4.986452 2.823252 1.410392 4.973852 5.503385 5.514711 2.446776 0.000000 7.973934 8.655148 7.703767 5.477974 5.406465 6.781975 7.845591 6.889628 6.462107 5.006167 6.221434 5.216777 4.360731 6.744120 4.988886 2.833839 7.290778 7.396994 5.165760 5.180853 2.447576 2.449642 5.523842 5.550256 5.728414 1.413333 1.415005 0.000000 4.468914 1.485750 5.405509 5.979517 6.593591 2.738509 3.954843 9.743467 9.285716 5.891924 8.897482 5.071295 5.436209 3.793060 5.597268 6.817065 2.425126 4.211061 6.776675 5.370737 7.220282 7.924099 7.585617 6.381697 7.440211 8.594419 9.191648 9.491595 0.000000 4.478687 5.054950 1.489124 4.754734 3.271459 5.882477 2.756302 9.492404 7.698331 4.085118 8.222293 4.384207 4.906053 3.802702 5.754293 6.038404 4.909882 2.421210 6.150686 6.895766 7.319838 6.100283 7.523078 8.146149 8.440965 8.448634 7.414690 8.492808 6.324621 0.000000 3.113232 4.548419 2.632543 3.923955 2.461351 4.024014 3.647567 6.121605 4.689738 2.678690 4.880298 1.106233 2.166711 2.138760 2.147682 2.907686 3.520673 2.634655 2.547962 3.466648 4.238164 2.967655 3.953948 4.606814 4.822962 5.267125 4.309696 5.298316 5.892853 3.827409 0.000000 4.708563 4.062140 4.489677 2.449802 3.257756 2.239518 3.590937 7.649336 6.959537 2.113958 6.655942 2.217646 1.099257 2.826352 2.979884 2.172404 2.763688 3.478688 4.277129 3.093278 2.609619 3.470299 5.304874 4.430279 5.401483 4.020386 4.622745 4.844628 4.779018 5.461998 3.076968 0.000000 3.548031 5.934310 4.375777 6.041860 4.551412 5.387724 5.783455 3.955044 2.409915 4.804353 2.672724 2.741266 3.908381 3.746955 2.192253 3.971112 4.976069 4.636069 1.093699 3.442739 5.074013 3.572690 2.161320 3.914263 3.444825 5.709647 4.429759 5.435846 7.254882 5.608096 2.294007 4.734795 0.000000 4.253371 4.110264 5.624780 5.012155 5.315763 2.227781 5.195160 6.086398 6.080621 4.457938 5.368958 2.821710 2.975324 3.308513 2.179471 3.438628 2.921520 4.708497 3.429627 1.093406 3.513882 4.509951 3.883958 2.171970 3.438272 4.607897 5.404984 5.448172 4.677948 6.956739 3.862618 2.566289 4.354155 0.000000 6.632030 6.157141 6.642331 3.725064 4.782514 3.962499 5.874584 7.735686 7.481053 3.685265 6.974930 3.967526 2.727467 4.994026 4.017660 2.177675 4.850280 5.767380 5.069512 3.648199 1.096400 3.440798 5.681117 4.487242 5.462740 2.178898 3.919601 3.441293 6.624004 7.567835 4.693120 2.332939 5.698448 3.185382 0.000000 5.462862 6.731560 4.593962 4.116960 2.708430 5.636100 5.419076 6.276876 4.844767 3.028394 5.131269 2.974319 2.786895 4.406267 3.410722 2.185247 5.536573 4.706459 3.412256 4.487149 3.443889 1.096094 4.485320 5.353512 5.373755 3.923016 2.172673 3.439954 7.936623 5.316950 2.416769 3.846648 3.085343 4.946236 4.349670 0.000000 5.593599 6.107677 7.609731 7.341268 7.413979 4.562956 7.566091 4.848048 5.771266 6.696958 4.660349 4.770894 5.139606 5.394372 3.449333 5.062689 5.142909 6.908603 3.915839 2.172814 4.860019 5.769696 3.410955 1.094696 2.169398 5.391225 6.224277 6.052022 6.547792 9.033137 5.582467 4.931390 5.008958 2.492560 4.706846 6.283880 0.000000 5.940008 7.547200 8.063709 8.620678 8.050328 6.408248 8.713797 2.434604 3.978075 7.695810 2.695769 5.488670 6.216675 6.320192 3.953671 5.891678 6.617233 7.773958 3.449881 3.457732 6.014832 6.011134 2.171373 2.197861 1.092900 6.233662 6.231979 6.338569 8.311676 9.486197 5.884108 6.432363 4.327746 4.358137 6.291401 6.298338 2.536128 0.000000 8.552936 8.560802 8.560748 5.620053 6.336539 6.379503 8.146621 7.872868 7.874690 5.518396 7.343987 5.816223 4.712284 7.135266 5.529331 3.443183 7.217893 7.917576 6.110236 5.189063 2.175717 3.922389 6.360898 5.503604 6.101887 1.095275 3.440868 2.179647 9.078197 9.427311 6.274540 4.693948 6.678614 5.086887 2.506334 5.018241 5.635092 6.653152 0.000000 7.671018 8.972473 7.081495 5.882130 4.955567 7.524462 7.816169 6.437455 5.424963 5.096936 5.614127 5.179897 4.738782 6.726864 5.094879 3.441242 7.685765 7.172581 4.814411 5.799472 3.918453 2.172918 5.310399 6.220379 6.012848 3.439902 1.095218 2.180081 10.065845 7.730434 4.805669 5.594419 4.643176 6.330230 5.014780 2.496238 6.996964 6.650925 4.347226 0.000000 8.980762 9.731015 8.739759 6.482723 6.407636 7.825667 8.931089 7.263227 6.980656 6.059598 6.734640 6.279146 5.456154 7.819446 5.959777 3.929282 8.364246 8.477630 6.007884 6.093143 3.440819 3.441605 6.199045 6.292080 6.355650 2.179870 2.180858 1.095444 10.547910 9.498021 6.320848 5.918274 6.258324 6.394507 4.347095 4.342835 6.721474 6.825187 2.512880 2.512146 0.000000 4.812319 2.055381 5.746919 6.816179 7.296632 3.797642 4.410996 10.400033 9.890515 6.716119 9.558359 5.879842 6.368448 4.463322 6.432451 7.791841 3.293052 4.688414 7.515231 6.289829 8.269440 8.835442 8.319872 7.249863 8.227097 9.650108 10.137402 10.505792 1.097705 6.552562 6.600104 5.786124 7.918700 5.677129 7.703247 8.760086 7.429816 9.070683 10.159481 10.972063 11.570393 0.000000 5.193961 2.125300 5.620628 5.462254 6.413383 2.760646 3.784252 10.358381 9.848734 5.602979 9.475106 5.267303 5.319655 4.116367 5.952850 6.691652 2.723368 4.328758 7.229911 5.717205 6.999274 7.876965 8.112655 6.821220 7.963111 8.382119 9.125420 9.351676 1.102171 6.387813 6.104018 4.548932 7.699224 4.898634 6.321684 7.956683 6.959722 8.870420 8.814264 10.042190 10.404843 1.817147 0.000000 4.698308 2.131851 6.100464 6.471238 7.135194 2.694210 4.806875 9.379457 9.180243 6.345016 8.648499 5.264462 5.639836 4.172973 5.497737 6.886543 2.716220 4.912045 6.676309 5.012206 7.139978 8.040504 7.306099 5.848517 6.969613 8.455154 9.226535 9.413191 1.102389 7.158360 6.189529 4.912321 7.296118 4.278968 6.484571 8.156368 5.861959 7.756875 8.854833 10.132843 10.432413 1.817915 1.804845 0.000000 4.777109 5.865528 2.058442 5.657812 3.890905 6.747971 3.812019 9.444507 7.502140 4.875982 8.175986 4.944192 5.619931 4.485356 6.180269 6.615188 5.732515 3.289906 6.338260 7.425274 7.964328 6.467636 7.664238 8.584348 8.709266 9.005538 7.711597 8.897576 7.196013 1.097934 4.207326 6.292664 5.639510 7.623646 8.319104 5.559828 9.533215 9.712315 10.028856 7.884954 9.856365 7.369200 7.355076 7.993835 0.000000 5.162114 5.500509 2.118807 4.041110 2.586223 5.962844 2.820854 9.762434 7.966740 3.489285 8.479454 4.411363 4.589633 4.108841 5.869473 5.607336 5.166201 2.733562 6.335056 6.994544 6.852955 5.642814 7.738902 8.291206 8.638032 7.928525 6.906610 7.954821 6.699581 1.101936 3.848274 5.176505 5.811357 7.001520 7.134017 4.906178 9.164962 9.702830 8.895625 7.226335 8.937904 7.045952 6.602520 7.521858 1.819687 0.000000 4.800612 4.876923 2.133186 5.163322 4.080359 6.028160 2.660858 10.302783 8.593340 4.696247 9.054932 5.042756 5.530660 4.167559 6.422385 6.793586 5.007036 2.683927 6.937585 7.445492 7.997280 7.010657 8.289877 8.723149 9.117705 9.201362 8.355620 9.362270 6.006509 1.102103 4.661683 5.911050 6.482951 7.390792 8.118301 6.299820 9.544351 10.165312 10.132790 8.736284 10.391974 6.084843 6.038322 6.941550 1.819301 1.808967 0.000000 0.1612081 0.1236691 0.0952106 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= 320 321 321 321 321 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 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 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= 22791 NPrTT= 117552 LenC2= 19434 LenP2D= 59737. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 335 RedAO= T EigKep= 6.11D-04 NBF= 335 NBsUse= 335 1.00D-06 EigRej= -1.00D+00 NBFU= 335 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= 320 320 321 321 321 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1456.16786724135 -1455.89978091839 0.268086322953 -1456.60355735795 -0.703776439560 -1456.13755596319 0.466001394765 -1456.81621823188 -0.678662268695 -1456.88721982368 -0.071001591798 -1456.90012037734 -0.012900553655 -1456.90538690455 -0.005266527212 -1456.90599267616 -0.000605771611 -1456.90618868164 -0.000196005478 -1456.90619544069 -0.000006759050 -1456.90619611472 -0.000000674031 -1456.90619631761 -0.000000202889 -1456.90619634261 -0.000000025001 -1456.90619634538 -0.000000002775 -1456.90619634599 -0.000000000612 -1456.90619634595 0.000000000041 -1456.90619634599 -0.000000000038 -1456.90619635 18 1.443569155616e+03 -9.548003549902e+03 3.574711046987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 359339 IEndB= 359339 NGot= 402653184 MDV= 402423046 LenX= 402423046 LenY= 402310380 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. -6.76509731e-01 -2.12672460e-01 -1.37446456e+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 8 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004976575 0.022529966 0.003572398 -0.002194897 0.006640468 0.010993430 0.010535844 0.003667831 0.002202968 -0.066215797 -0.064305118 -0.033868440 0.016109454 0.021451957 0.091770028 0.011233701 -0.046881913 -0.044552145 -0.064458373 -0.025701172 -0.018636607 0.077642623 0.029935045 -0.048233511 -0.014671693 0.004617629 0.095347247 0.036337433 0.039013490 -0.049758618 -0.051893849 -0.028427818 -0.038771404 0.006729757 0.000617159 0.018632388 -0.002947223 0.002270911 -0.027312165 -0.005277926 -0.011944071 -0.000313274 -0.000064360 -0.003073782 0.005219489 -0.007209314 0.001493278 -0.000103639 -0.010463573 0.040037140 0.037277373 0.053254226 0.021550587 0.007868143 0.004353078 0.000855016 0.008105536 -0.007217365 -0.005270327 -0.009188775 -0.003433608 -0.000783263 -0.004327981 -0.001158481 0.003429068 0.006975096 -0.007212256 -0.004022927 -0.005402835 0.000243507 -0.000483919 -0.008237099 0.013329606 0.006190523 -0.002819962 0.001825105 -0.004894995 -0.009435303 0.005739689 -0.000570653 0.009110798 0.009236133 -0.006403370 -0.001075797 -0.005358941 0.008262446 0.000952893 0.003624286 0.002375155 0.008124366 -0.003294898 0.000548257 -0.017773148 0.007847883 -0.002664441 0.020939324 0.000510625 -0.000357378 -0.002280243 0.002827028 0.001036518 0.001620942 -0.003200026 0.000907600 -0.002250346 -0.000268140 0.001326087 0.002352858 0.000522689 -0.000323198 -0.002244610 -0.000471188 -0.000022938 0.001742098 0.000906581 -0.001852486 -0.003335746 0.002156619 -0.000396467 0.002727735 0.003222045 -0.002310665 -0.000343757 -0.003450765 -0.000445962 -0.006111602 -0.003509972 -0.002922028 -0.003277096 0.001200033 -0.000732900 -0.005629584 -0.003359974 -0.001759723 0.006031774 -0.002353558 -0.002433508 0.003189251 -0.004678346 0.000228890 0.000527551 0.095347247 0.022011492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1456.94858166856 -1456.94865918150 -0.000077512937 -1456.94864983789 0.000009343608 -1456.94866004369 -0.000010205798 -1456.94866007074 -0.000000027058 -1456.94866047136 -0.000000400613 -1456.94866048750 -0.000000016147 -1456.94866048945 -0.000000001945 -1456.94866048994 -0.000000000490 -1456.94866049000 -0.000000000057 -1456.94866049004 -0.000000000043 -1456.94866049 11 1.441567999545e+03 -9.439792720227e+03 3.522130369438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 359339 IEndB= 359339 NGot= 402653184 MDV= 402423046 LenX= 402423046 LenY= 402310380 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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2.257105 1.943409 2.112022 2.410920 2.460457 2.057229 2.232623 2.045221 2.241721 2.025069 2.138477 1.996745 2.356490 2.273589 2.423353 2.148403 2.243467 2.307202 2.233207 2.628214 2.231554 2.481240 2.323350 3.078006 2.079988 2.161531 2.497517 2.339921 2.404245 2.280290 2.415137 2.530872 2.359678 2.290637 2.353176 2.302941 2.288649 2.488274 2.441066 2.489541 2.489610 2.470571 2.533537 2.393332 2.409954 2.533279 2.469167 2.722099 2.467000 2.586169 2.850289 2.667392 2.778181 2.687622 2.858082 2.803249 2.887337 2.838320 2.863217 2.772727 2.769136 2.841959 2.879777 2.875703 2.826783 2.718743 2.821992 2.931894 2.687465 2.888926 2.715664 2.682830 2.896138 2.895977 2.907822 2.873129 2.738636 2.807875 2.709878 2.767361 2.820612 2.936124 2.731364 2.955725 3.200231 3.262992 3.200989 2.959791 3.433343 2.973602 3.811392 3.221853 3.271105 3.142402 3.254784 4.694212 4.952126 5.033050 5.234762 5.249024 5.360075 5.456998 5.355503 3.521228 57.403131 57.404521 57.401060 57.400433 57.390848 57.390749 57.411985 57.409016 57.406620 57.406182 57.399468 57.394594 57.400047 57.397451 57.398359 57.393528 57.392284 57.382235 57.386027 80.068786 80.066573 105.851466 105.849123 105.848535 105.845049 105.839345 105.837903 105.837579 105.836539 1.441567999545D+03 PT26256.300S 2018-03-31T01:03:36.000+02:00 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 O O 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 C C H H H H H H H H H H H H H H H H H 0.158845 -0.221228 -0.232097 -0.147563 -0.207330 -0.230421 -0.167760 -0.183359 -0.181833 0.128878 0.027363 -0.281026 -0.439730 -0.584942 0.526315 0.556704 0.358153 0.310048 -0.570233 -0.341362 -0.420480 -0.352241 0.355287 -0.230455 -0.398148 -0.232366 -0.244527 -0.239662 -0.503832 -0.511161 0.330821 0.344923 0.301375 0.287504 0.248497 0.253441 0.240815 0.284729 0.234842 0.237724 0.238103 0.244047 0.253765 0.244066 0.237656 0.267749 0.250102 0.00000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.21790 0.76883 1.32454 0.93976 1.36191 0.47529 0.20873 0.50624 0.03171 0.01970 0.03346 1.13239 0.85925 0.95233 0.89995 1.09708 1.18104 1.14170 0.27434 0.36333 0.32643 1.13239 0.85925 0.95196 0.89707 1.20001 1.23519 0.98439 0.39549 0.43034 0.14415 1.13278 0.85878 0.99517 0.93374 1.00402 0.97560 1.30180 0.28002 0.27776 0.40406 1.13274 0.85884 0.98602 0.94969 1.21979 1.16187 0.91173 0.42134 0.38782 0.19674 1.13252 0.85915 0.97203 0.87624 1.16965 1.08196 1.12966 0.41166 0.33059 0.29191 1.13255 0.85908 0.97823 0.86901 1.05652 1.02286 1.28934 0.24333 0.33319 0.42481 1.13276 0.85882 0.99143 0.93042 0.98613 1.04098 1.25844 0.25681 0.35867 0.39058 1.13276 0.85882 0.99152 0.92910 1.32078 1.08534 0.87992 0.43684 0.38206 0.18748 1.15976 0.83044 0.90567 0.62099 0.96192 0.95682 0.96104 0.19820 0.21781 0.06081 1.15967 0.83045 0.89493 0.65017 0.98145 0.96358 0.96142 0.15783 0.29131 0.09261 1.17432 0.81384 0.71416 0.69838 0.84418 0.82377 0.95225 0.05750 0.02841 0.17085 1.17442 0.81371 0.72972 0.75492 0.84950 0.85228 0.87353 0.07242 0.06886 0.20149 1.17461 0.81359 0.71520 0.87742 0.86977 0.75068 0.86242 0.10811 0.15044 0.18113 1.17438 0.81387 0.74976 0.43566 0.87400 0.79299 0.91499 -0.11984 0.16608 -0.32847 1.17436 0.81393 0.75132 0.40135 0.84416 0.83732 0.91530 -0.07020 0.04395 -0.25306 1.17460 0.81389 0.80000 0.21783 0.77923 0.77429 0.88461 0.05829 0.08130 0.06065 1.17458 0.81383 0.80035 0.22076 0.85652 0.76446 0.82781 0.05974 0.12751 0.03241 1.17437 0.81387 0.75430 0.59508 0.88764 0.76709 0.96533 0.14628 0.20201 0.24737 1.17440 0.81390 0.75708 0.58193 0.92337 0.76115 0.92412 0.13554 0.20441 0.08131 1.17439 0.81402 0.75400 0.56450 0.87909 0.82664 0.90592 0.14931 0.15417 0.18084 1.17437 0.81400 0.75251 0.55618 0.86501 0.83930 0.91394 0.08624 0.17781 0.16452 1.17439 0.81391 0.76629 0.37564 0.83605 0.83865 0.90126 -0.05619 0.18007 -0.21949 1.17439 0.81408 0.75436 0.54446 0.88996 0.77342 0.94780 -0.02930 0.20123 0.14184 1.17438 0.81401 0.75467 0.59661 0.93654 0.76918 0.90724 0.14786 0.20296 0.08583 1.17441 0.81413 0.75552 0.53289 0.86171 0.83206 0.91232 0.06144 0.17772 0.10699 1.17441 0.81411 0.75572 0.53769 0.87098 0.82166 0.91308 0.13363 0.11088 0.10621 1.17443 0.81415 0.75738 0.54186 0.87793 0.83111 0.88935 0.16208 0.18312 0.00285 1.17437 0.81429 0.75355 0.68490 0.87969 0.99088 0.75805 0.15154 0.20288 0.09108 1.17438 0.81426 0.75307 0.69300 0.86769 0.97084 0.78905 0.13491 0.18816 0.11830 0.50727 0.17522 0.50601 0.15030 0.50739 0.19816 0.51043 0.20158 0.51499 0.24585 0.51362 0.23831 0.51422 0.24639 0.50656 0.20480 0.51527 0.25144 0.51495 0.24901 0.51494 0.24895 0.51194 0.24252 0.50846 0.23513 0.50918 0.24516 0.51242 0.24895 0.50654 0.22256 0.50885 0.24290 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 O O 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 C C H H H H H H H H H H H H H H H H H 0.111930 -0.227850 -0.230242 -0.163722 -0.226572 -0.255365 -0.208905 -0.205027 -0.204629 0.126551 0.016579 -0.277649 -0.390858 -0.503373 0.526582 0.541584 0.355308 0.322021 -0.553341 -0.357196 -0.402875 -0.343865 0.389435 -0.212238 -0.389283 -0.229201 -0.238369 -0.234267 -0.501229 -0.503679 0.317510 0.343698 0.294455 0.287994 0.239162 0.248073 0.239387 0.288642 0.233292 0.236041 0.236118 0.245537 0.256406 0.245659 0.238627 0.270903 0.248243 0.00000 -8.69692927e-01 -2.11068204e-01 -1.34114387e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2105 -0.5365 -3.4088 4.0981 -196.6886 -186.3143 -161.3741 -32.0569 -5.8610 -3.2927 -15.2296 -4.8553 20.0849 -32.0569 -5.8610 -3.2927 -123.6708 -55.7753 -23.2312 31.3983 -44.4240 -61.0080 -42.2344 1.2945 -48.5299 -12.6829 -8006.2371 -4907.3044 -2300.3896 -474.2205 207.5540 -49.1471 165.3373 57.8563 78.6064 -2097.4650 -1383.8247 -1196.6701 -135.2638 108.7855 -68.5890 0 -1456.9486605 3.815E-9 3.294E-5 -11.3228154,-3.6097904,14.9326057,-23.833548,-4.357547,-2.4480365 C01 [X(C19H17Br1N2O8)] -0.8696929 -0.2110682 -1.3411439 @ 0.000031157 -0.000005812 -0.000004548 0.000031423 -0.000033133 -0.000019576 0.000029323 -0.000007189 0.000074157 -0.000066291 -0.000098827 -0.000034785 0.000002176 -0.000002368 -0.000040716 0.000024419 -0.000010839 -0.000045540 0.000132155 0.000069886 0.000042746 0.000029959 0.000018835 -0.000002771 0.000002564 0.000009819 0.000033566 0.000062556 0.000093235 0.000030614 -0.000053996 -0.000028023 -0.000027608 -0.000048974 0.000046716 0.000023058 0.000001198 -0.000052436 0.000010112 -0.000005095 -0.000060764 0.000015094 -0.000006417 -0.000010816 0.000014497 0.000003820 0.000013671 0.000001179 -0.000049054 0.000067115 0.000031333 -0.000175596 -0.000069473 -0.000093432 -0.000036967 -0.000007975 -0.000021556 0.000009920 0.000022060 -0.000017400 0.000000790 -0.000003642 0.000005025 0.000025559 0.000005029 0.000001467 0.000053132 0.000027325 0.000034534 -0.000002806 -0.000002947 0.000003885 -0.000019358 -0.000008012 -0.000007742 0.000005962 -0.000006661 -0.000002384 -0.000003579 0.000005499 0.000014914 0.000002358 0.000001302 -0.000002051 -0.000012914 0.000000107 -0.000010170 0.000023855 0.000026154 -0.000026501 0.000000023 0.000014367 -0.000007144 0.000011603 0.000018947 0.000015939 0.000002354 0.000009881 0.000005952 -0.000007985 -0.000012102 0.000000469 0.000003239 0.000006534 -0.000002283 0.000001991 -0.000015137 -0.000001107 0.000002283 0.000000811 0.000002458 0.000003431 0.000004692 0.000005026 0.000005842 0.000001191 0.000001199 0.000002083 0.000002254 0.000002400 0.000006629 0.000002896 0.000002028 0.000000305 -0.000004589 -0.000002693 0.000001235 -0.000004037 -0.000003480 0.000004847 -0.000002926 0.000000608 -0.000009816 -0.000003215 0.000000889 -0.000007585 -0.000004966 0.000002367 -0.000011759 -0.000012438 -0.000002031 464.1158999999997 AuxInfo=1/0/N:29,30,28,26,27,24,21,22,20,25,19,16,15,23,12,13,17,18,14,1,11,10,6,7,8,9,4,5,2,3/E:(1,2)(4,5)(7,8)(17,18)(23,24)(25,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:47BrOOO1O1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s8s9;;s10s12;s1s12;s12;s13;s2s6s14;s3s7s14;s15;s15;s16;s16;s11s19;s20;s23s24;s21;s22;s26s27;s2;s3;s12;s13;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000282563 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H17BrN2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 464.1158999999997 0 1 AuxInfo=1/0/N:29,30,28,26,27,24,21,22,20,25,19,16,15,23,12,13,17,18,14,1,11,10,6,7,8,9,4,5,2,3/E:(1,2)(4,5)(7,8)(17,18)(23,24)(25,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:47BrOOO1O1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s8s9;;s10s12;s1s12;s12;s13;s2s6s14;s3s7s14;s15;s15;s16;s16;s11s19;s20;s23s24;s21;s22;s26s27;s2;s3;s12;s13;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9378.inp" -scrdir="/scratch/" chk=000282563-Freq.chk nprocshared=4 mem=3GB #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 000282563 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 16 16 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000319 0.000075 0.076237 0.025199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.130407e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3019.1455998533 335 783 335 108 108 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 0 464.1158999999997 AuxInfo=1/0/N:29,30,28,26,27,24,21,22,20,25,19,16,15,23,12,13,17,18,14,1,11,10,6,7,8,9,4,5,2,3/E:(1,2)(4,5)(7,8)(17,18)(23,24)(25,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:47BrOOO1O1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s8s9;;s10s12;s1s12;s12;s13;s2s6s14;s3s7s14;s15;s15;s16;s16;s11s19;s20;s23s24;s21;s22;s26s27;s2;s3;s12;s13;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.091547 0.000000 3.058818 4.003230 0.000000 6.065517 5.265638 4.456942 0.000000 5.070297 5.439918 2.984823 2.278195 0.000000 3.937343 2.315603 4.730878 4.158740 4.848814 0.000000 4.012727 2.939263 2.328390 3.297244 3.207176 3.547262 0.000000 6.350416 8.707886 8.191926 9.474730 8.341455 7.919591 9.426883 0.000000 5.330558 8.021781 6.553158 8.350370 6.803422 7.504164 8.150769 2.279810 0.000000 5.099526 4.916625 3.561559 1.277346 1.290514 3.909973 3.030260 8.357878 7.122194 0.000000 5.318341 7.762235 6.945169 8.354931 7.107842 7.039220 8.251721 1.291137 1.291580 7.196175 0.000000 2.952461 3.839705 3.092949 3.671686 2.889438 2.978498 3.445371 6.164889 5.105532 2.585290 5.017538 0.000000 4.426810 4.468162 3.932859 2.423816 2.446589 3.006827 3.585669 7.107760 6.175332 1.560766 6.026380 1.570905 0.000000 2.052260 2.411720 2.428823 4.061223 3.486935 2.489596 2.458694 7.078066 6.036224 3.212964 5.963439 1.583195 2.646990 0.000000 3.173920 4.493433 4.372503 4.933136 4.265215 3.390479 4.858910 4.818511 4.183654 3.912324 3.788726 1.536281 2.543356 2.614790 0.000000 5.525645 5.905286 5.137651 3.173137 3.124479 4.206708 5.057479 6.698988 5.900220 2.458523 5.709404 2.597027 1.527176 4.011821 2.917020 0.000000 2.905030 1.370606 3.709838 4.307241 4.510763 1.254640 2.756877 7.826568 7.155005 3.852402 6.852317 2.647779 3.170249 1.548256 3.315360 4.562392 0.000000 2.931331 2.878603 1.369588 3.693016 2.930464 3.480204 1.252995 8.309343 6.964751 2.979762 7.116294 2.579364 3.207472 1.549414 3.949530 4.632895 2.497474 0.000000 3.506687 5.580116 4.806568 5.970514 4.861421 4.765466 5.833151 3.646833 2.771026 4.822293 2.489446 2.530483 3.633254 3.585184 1.412795 3.667579 4.540563 4.762344 0.000000 3.931392 4.584096 5.502574 5.431344 5.297160 3.057826 5.534000 5.017783 5.009566 4.653119 4.275572 2.600442 3.121203 3.353628 1.420079 3.370373 3.413990 4.820575 2.437177 0.000000 6.549870 6.551328 6.416523 3.765013 4.358591 4.509878 6.006148 7.168961 6.766309 3.470056 6.364553 3.723081 2.537355 5.008028 3.735042 1.415628 5.195397 5.741862 4.560352 3.660602 0.000000 5.902807 6.855307 5.306706 3.988108 3.200426 5.414170 5.755866 6.308417 5.236202 3.089905 5.278501 3.151121 2.567990 4.680008 3.368925 1.417590 5.561373 5.163128 3.580197 4.143850 2.448011 0.000000 4.438449 6.518594 6.158604 7.194149 6.219038 5.608745 7.141715 2.381140 2.383397 6.104195 1.485034 3.831506 4.795977 4.796845 2.438480 4.597811 5.528993 6.086159 1.408770 2.790589 5.196397 4.481270 0.000000 4.787027 5.706675 6.719872 6.769214 6.573168 4.281973 6.911455 4.182597 4.796691 5.984806 3.774129 3.892176 4.438951 4.639719 2.462793 4.381750 4.669075 6.141331 2.821205 1.413145 4.450821 4.952472 2.413655 0.000000 5.023161 6.601250 7.020762 7.570296 6.988728 5.443534 7.636369 2.775455 3.652947 6.628885 2.495098 4.396673 5.156515 5.259002 2.861179 4.931164 5.613431 6.702865 2.469881 2.453923 5.179189 5.118204 1.410562 1.408560 0.000000 7.704416 7.929028 7.589940 4.913534 5.359587 5.868439 7.349955 7.255437 7.015520 4.641327 6.596869 4.905443 3.842193 6.302871 4.701253 2.452670 6.565535 7.039328 5.232128 4.593166 1.412351 2.827127 5.625429 5.056076 5.569960 0.000000 7.161670 8.180102 6.676041 5.082489 4.465471 6.586800 7.144062 6.409125 5.556576 4.360750 5.558596 4.485078 3.859565 6.043727 4.415427 2.450448 6.856852 6.573452 4.404618 4.986452 2.823252 1.410393 4.973852 5.503385 5.514711 2.446776 0.000000 7.973934 8.655148 7.703767 5.477974 5.406465 6.781974 7.845591 6.889628 6.462107 5.006167 6.221434 5.216776 4.360731 6.744120 4.988885 2.833838 7.290778 7.396994 5.165759 5.180852 2.447575 2.449642 5.523841 5.550255 5.728413 1.413332 1.415005 0.000000 4.468914 1.485750 5.405509 5.979517 6.593591 2.738509 3.954843 9.743467 9.285716 5.891925 8.897482 5.071295 5.436209 3.793059 5.597267 6.817065 2.425125 4.211062 6.776674 5.370737 7.220282 7.924098 7.585617 6.381697 7.440211 8.594419 9.191648 9.491595 0.000000 4.478687 5.054950 1.489125 4.754734 3.271459 5.882477 2.756301 9.492405 7.698332 4.085118 8.222294 4.384207 4.906053 3.802703 5.754293 6.038404 4.909883 2.421209 6.150686 6.895767 7.319838 6.100283 7.523078 8.146150 8.440966 8.448635 7.414691 8.492808 6.324621 0.000000 3.113232 4.548419 2.632543 3.923956 2.461351 4.024014 3.647567 6.121605 4.689738 2.678691 4.880298 1.106233 2.166711 2.138760 2.147681 2.907687 3.520674 2.634655 2.547962 3.466648 4.238165 2.967655 3.953947 4.606814 4.822962 5.267126 4.309696 5.298316 5.892854 3.827409 0.000000 4.708563 4.062140 4.489677 2.449803 3.257757 2.239518 3.590938 7.649336 6.959538 2.113958 6.655942 2.217646 1.099258 2.826352 2.979884 2.172405 2.763687 3.478689 4.277129 3.093278 2.609619 3.470299 5.304874 4.430279 5.401483 4.020387 4.622745 4.844628 4.779017 5.461999 3.076968 0.000000 3.548031 5.934310 4.375777 6.041860 4.551412 5.387723 5.783455 3.955044 2.409915 4.804353 2.672724 2.741266 3.908381 3.746955 2.192252 3.971112 4.976070 4.636069 1.093699 3.442738 5.074013 3.572689 2.161320 3.914263 3.444825 5.709647 4.429758 5.435845 7.254882 5.608097 2.294006 4.734795 0.000000 4.253371 4.110264 5.624780 5.012155 5.315763 2.227780 5.195160 6.086398 6.080621 4.457938 5.368958 2.821710 2.975324 3.308513 2.179471 3.438628 2.921520 4.708497 3.429627 1.093407 3.513883 4.509950 3.883958 2.171970 3.438271 4.607897 5.404984 5.448172 4.677947 6.956739 3.862618 2.566289 4.354154 0.000000 6.632031 6.157142 6.642332 3.725064 4.782514 3.962499 5.874585 7.735687 7.481054 3.685266 6.974931 3.967527 2.727468 4.994027 4.017660 2.177676 4.850280 5.767381 5.069512 3.648200 1.096400 3.440798 5.681118 4.487243 5.462740 2.178898 3.919601 3.441293 6.624004 7.567836 4.693121 2.332940 5.698448 3.185382 0.000000 5.462862 6.731561 4.593962 4.116960 2.708430 5.636100 5.419077 6.276876 4.844768 3.028395 5.131269 2.974319 2.786896 4.406268 3.410722 2.185247 5.536574 4.706459 3.412256 4.487149 3.443889 1.096094 4.485320 5.353513 5.373755 3.923016 2.172673 3.439954 7.936624 5.316951 2.416769 3.846649 3.085343 4.946236 4.349670 0.000000 5.593599 6.107677 7.609731 7.341269 7.413979 4.562956 7.566092 4.848047 5.771266 6.696959 4.660349 4.770894 5.139606 5.394372 3.449334 5.062689 5.142909 6.908604 3.915839 2.172814 4.860020 5.769696 3.410955 1.094695 2.169397 5.391226 6.224277 6.052022 6.547792 9.033137 5.582467 4.931390 5.008957 2.492560 4.706846 6.283880 0.000000 5.940007 7.547199 8.063708 8.620678 8.050328 6.408247 8.713797 2.434604 3.978075 7.695810 2.695769 5.488670 6.216675 6.320192 3.953671 5.891677 6.617233 7.773957 3.449880 3.457732 6.014833 6.011134 2.171373 2.197860 1.092899 6.233662 6.231979 6.338569 8.311675 9.486197 5.884108 6.432363 4.327746 4.358136 6.291401 6.298337 2.536127 0.000000 8.552936 8.560802 8.560748 5.620053 6.336539 6.379503 8.146622 7.872868 7.874691 5.518396 7.343988 5.816223 4.712284 7.135266 5.529331 3.443183 7.217893 7.917576 6.110236 5.189063 2.175717 3.922390 6.360898 5.503605 6.101887 1.095275 3.440868 2.179647 9.078197 9.427311 6.274540 4.693948 6.678614 5.086887 2.506334 5.018241 5.635093 6.653152 0.000000 7.671018 8.972473 7.081495 5.882130 4.955567 7.524462 7.816169 6.437455 5.424964 5.096936 5.614127 5.179897 4.738782 6.726864 5.094879 3.441241 7.685766 7.172581 4.814411 5.799471 3.918453 2.172919 5.310398 6.220379 6.012848 3.439902 1.095218 2.180081 10.065845 7.730435 4.805669 5.594420 4.643176 6.330230 5.014780 2.496238 6.996964 6.650925 4.347225 0.000000 8.980762 9.731015 8.739759 6.482723 6.407636 7.825666 8.931090 7.263227 6.980656 6.059598 6.734640 6.279146 5.456155 7.819446 5.959776 3.929282 8.364246 8.477630 6.007884 6.093143 3.440819 3.441606 6.199045 6.292080 6.355649 2.179869 2.180858 1.095444 10.547909 9.498021 6.320848 5.918274 6.258324 6.394507 4.347094 4.342834 6.721473 6.825187 2.512880 2.512146 0.000000 4.812319 2.055381 5.746919 6.816179 7.296632 3.797642 4.410996 10.400033 9.890516 6.716118 9.558359 5.879842 6.368448 4.463321 6.432451 7.791841 3.293052 4.688414 7.515231 6.289830 8.269440 8.835441 8.319872 7.249864 8.227097 9.650109 10.137402 10.505792 1.097705 6.552561 6.600104 5.786123 7.918700 5.677128 7.703248 8.760087 7.429816 9.070683 10.159480 10.972063 11.570392 0.000000 5.193962 2.125300 5.620628 5.462254 6.413384 2.760647 3.784252 10.358381 9.848734 5.602979 9.475107 5.267303 5.319655 4.116367 5.952850 6.691652 2.723368 4.328758 7.229911 5.717206 6.999274 7.876965 8.112655 6.821221 7.963111 8.382120 9.125420 9.351676 1.102171 6.387812 6.104019 4.548932 7.699224 4.898634 6.321685 7.956683 6.959723 8.870420 8.814264 10.042191 10.404843 1.817147 0.000000 4.698309 2.131851 6.100464 6.471238 7.135194 2.694210 4.806875 9.379456 9.180244 6.345016 8.648500 5.264462 5.639836 4.172972 5.497737 6.886543 2.716220 4.912045 6.676309 5.012207 7.139978 8.040504 7.306099 5.848517 6.969613 8.455154 9.226535 9.413190 1.102388 7.158360 6.189529 4.912320 7.296118 4.278968 6.484571 8.156368 5.861959 7.756874 8.854833 10.132843 10.432413 1.817916 1.804845 0.000000 4.777109 5.865528 2.058441 5.657812 3.890905 6.747970 3.812019 9.444508 7.502140 4.875982 8.175987 4.944192 5.619931 4.485356 6.180268 6.615188 5.732515 3.289905 6.338260 7.425274 7.964328 6.467636 7.664238 8.584348 8.709266 9.005539 7.711597 8.897576 7.196013 1.097934 4.207326 6.292665 5.639511 7.623646 8.319105 5.559829 9.533215 9.712315 10.028856 7.884955 9.856366 7.369199 7.355075 7.993835 0.000000 5.162114 5.500510 2.118807 4.041110 2.586223 5.962844 2.820854 9.762434 7.966740 3.489285 8.479455 4.411363 4.589633 4.108841 5.869473 5.607337 5.166201 2.733562 6.335056 6.994544 6.852955 5.642814 7.738902 8.291207 8.638032 7.928526 6.906610 7.954821 6.699581 1.101936 3.848274 5.176505 5.811357 7.001520 7.134017 4.906179 9.164962 9.702830 8.895625 7.226335 8.937904 7.045952 6.602520 7.521859 1.819687 0.000000 4.800612 4.876922 2.133185 5.163322 4.080359 6.028159 2.660857 10.302782 8.593340 4.696247 9.054932 5.042755 5.530660 4.167559 6.422384 6.793585 5.007035 2.683927 6.937585 7.445491 7.997279 7.010656 8.289876 8.723149 9.117705 9.201362 8.355620 9.362270 6.006509 1.102102 4.661682 5.911049 6.482950 7.390791 8.118300 6.299820 9.544350 10.165311 10.132790 8.736284 10.391974 6.084843 6.038321 6.941549 1.819301 1.808967 0.000000 C19H17BrN2O8 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 0 464.1158999999997 AuxInfo=1/0/N:29,30,28,26,27,24,21,22,20,25,19,16,15,23,12,13,17,18,14,1,11,10,6,7,8,9,4,5,2,3/E:(1,2)(4,5)(7,8)(17,18)(23,24)(25,26)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,23.1,24.1,25.1,26.1,27.1,28.1/rA:47BrOOO1O1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s8s9;;s10s12;s1s12;s12;s13;s2s6s14;s3s7s14;s15;s15;s16;s16;s11s19;s20;s23s24;s21;s22;s26s27;s2;s3;s12;s13;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1612081 0.1236691 0.0952106 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= 22791 NPrTT= 117552 LenC2= 19434 LenP2D= 59737. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 335 RedAO= T EigKep= 6.11D-04 NBF= 335 NBsUse= 335 1.00D-06 EigRej= -1.00D+00 NBFU= 335 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= 319 320 320 320 321 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1456.16290757750 -1455.22252015195 0.940387425554 -1454.35983438301 0.862685768939 -1454.06790775346 0.291926629548 -1456.44507306083 -2.377165307367 -1456.82625897779 -0.381185916959 -1456.89476682112 -0.068507843335 -1456.92204695248 -0.027280131354 -1456.94233886104 -0.020291908568 -1456.94813464497 -0.005795783926 -1456.94852087351 -0.000386228536 -1456.94859421349 -0.000073339984 -1456.94861907957 -0.000024866081 -1456.94862079534 -0.000001715768 -1456.94862149852 -0.000000703177 -1456.94862153885 -0.000000040331 -1456.94862154572 -0.000000006874 -1456.94862154906 -0.000000003341 -1456.94862155019 -0.000000001131 -1456.94862155112 -0.000000000925 -1456.94862155131 -0.000000000196 -1456.94862155138 -0.000000000071 -1456.94862155 22 1.441567969667e+03 -9.439791929834e+03 3.522129738763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 359887 IEndB= 359887 NGot= 402653184 MDV= 402422498 LenX= 402422498 LenY= 402309832 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= 402652375 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= 740000000 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. 141 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 6.29D+02 6.93D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 7.05D+02 5.39D+00. 141 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.87D+00 1.38D-01. 141 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.63D-03 3.39D-03. 123 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 4.16D-07 4.23D-05. 25 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 4.16D-11 9.95D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 2.10D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 715 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.654 -13.538 235.145 -1.020 18.059 252.531 541.025 -74.998 438.573 -5.636 95.813 624.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16080.400S 2018-03-31T02:37:24.000+02:00 -18.83799 -18.83268 -18.81825 -18.81642 -18.80307 -18.80301 -18.79805 -18.78856 -14.21830 -14.21369 -10.07001 -10.06151 -10.02346 -9.98725 -9.97987 -9.97102 -9.97061 -9.96146 -9.95460 -9.94304 -9.94253 -9.94178 -9.93788 -9.93567 -9.92720 -9.92542 -9.92531 -9.92482 -9.92426 -1.12521 -1.11223 -1.04867 -1.03785 -0.97234 -0.96727 -0.96026 -0.95676 -0.83362 -0.81351 -0.79934 -0.76802 -0.74581 -0.72303 -0.71278 -0.69497 -0.69260 -0.68447 -0.66906 -0.64791 -0.63311 -0.58307 -0.57639 -0.56740 -0.55664 -0.54845 -0.53103 -0.51701 -0.50585 -0.49730 -0.49268 -0.49069 -0.47131 -0.47028 -0.46695 -0.46358 -0.45820 -0.45204 -0.44669 -0.44426 -0.43584 -0.43260 -0.42903 -0.42498 -0.41887 -0.41507 -0.40770 -0.40172 -0.39725 -0.39236 -0.38924 -0.38187 -0.37437 -0.36359 -0.36007 -0.34781 -0.34451 -0.34043 -0.33806 -0.32958 -0.32493 -0.32445 -0.31818 -0.29087 -0.28626 -0.28373 -0.27869 -0.27421 -0.27054 -0.26775 -0.26399 -0.25948 -0.25638 -0.25404 -0.24963 -0.24566 -0.24409 -0.24100 -0.23867 -0.14117 -0.13926 -0.12142 -0.08406 -0.07586 -0.06274 -0.05671 -0.04668 -0.03833 0.01426 0.01723 0.03058 0.03876 0.04422 0.04856 0.05428 0.06737 0.07405 0.07874 0.08545 0.09009 0.09810 0.10061 0.10789 0.11470 0.11715 0.12300 0.12624 0.12732 0.13010 0.13383 0.14728 0.15132 0.15409 0.15591 0.15728 0.16002 0.16385 0.16527 0.17156 0.17393 0.17868 0.18926 0.19200 0.19747 0.20890 0.21416 0.21659 0.22178 0.22516 0.22970 0.23371 0.24154 0.24353 0.24648 0.25304 0.25870 0.26159 0.26904 0.27237 0.27898 0.28098 0.28329 0.29234 0.29472 0.30277 0.31051 0.31183 0.31532 0.32834 0.32931 0.33358 0.33577 0.34026 0.34451 0.34884 0.35845 0.35966 0.36366 0.36956 0.37784 0.37965 0.38137 0.38704 0.39029 0.39568 0.40217 0.41072 0.41208 0.41841 0.42444 0.43009 0.43528 0.44761 0.45032 0.45930 0.46324 0.47477 0.48270 0.49058 0.49352 0.50072 0.50681 0.51521 0.51728 0.52676 0.53737 0.54013 0.54526 0.55087 0.55783 0.56758 0.57696 0.58399 0.58950 0.59733 0.60034 0.60630 0.61446 0.62433 0.62833 0.63978 0.65741 0.66702 0.67365 0.67866 0.68176 0.68925 0.69488 0.70149 0.70981 0.71760 0.73144 0.73563 0.74350 0.75803 0.77204 0.77899 0.79414 0.79890 0.81323 0.82014 0.83199 0.84179 0.84700 0.86249 0.87458 0.88326 0.89104 0.90188 0.90531 0.91424 0.92320 0.93249 0.94200 0.95103 0.97353 0.98772 0.99277 1.00307 1.01344 1.03661 1.03732 1.04668 1.05408 1.05593 1.07067 1.08419 1.08535 1.09517 1.11181 1.12893 1.13192 1.16120 1.17719 1.19186 1.21012 1.24571 1.24914 1.27744 1.30628 1.32722 1.35461 1.36724 1.39630 1.40216 1.44981 1.49276 1.52923 1.55385 1.63451 1.68344 1.70480 1.73978 1.74886 1.77982 1.81510 7.55137 22.26232 22.34161 22.39509 22.47493 22.48998 22.50522 22.52038 22.53120 22.54102 22.55640 22.60252 22.62109 22.63719 22.66345 22.67087 22.68421 22.71190 22.75229 22.77665 31.28866 31.34354 41.44725 41.45301 41.48452 41.50927 41.53723 41.55313 41.55422 41.56013 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 O O 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 C C H H H H H H H H H H H H H H H H H 0.111793 -0.227921 -0.230261 -0.163729 -0.226572 -0.255444 -0.208956 -0.205009 -0.204602 0.126582 0.016597 -0.278356 -0.390819 -0.503114 0.526501 0.541905 0.355484 0.322069 -0.553157 -0.357087 -0.403025 -0.343946 0.389268 -0.212185 -0.389276 -0.229169 -0.238422 -0.234200 -0.501171 -0.503643 0.317691 0.343720 0.294392 0.288077 0.239150 0.248136 0.239374 0.288635 0.233263 0.236065 0.236093 0.245529 0.256368 0.245639 0.238615 0.270881 0.248239 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 30 Br O O 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 C C 0.111793 -0.227921 -0.230261 -0.163729 -0.226572 -0.255444 -0.208956 -0.205009 -0.204602 0.126582 0.016597 0.039335 -0.047099 -0.503114 0.526501 0.541905 0.355484 0.322069 -0.258765 -0.069010 -0.163875 -0.095811 0.389268 0.027189 -0.100642 0.004094 -0.002357 0.001893 0.246365 0.254092 0.00000 -6.92143556e-01 2.84373650e-01 1.42852618e+00 2.95654390e+02 -1.35377771e+01 2.35145027e+02 -1.01955239e+00 1.80589782e+01 2.52530912e+02 -9.9171 -0.0003 0.0005 0.0008 4.5259 5.8560 12.9408 20.3210 28.7055 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 12.8589 20.2560 28.7006 44.4650 45.4969 53.5458 61.1708 67.7918 75.7347 80.2847 83.0781 95.7100 101.8788 107.3931 110.0312 125.7964 137.6831 148.1808 154.1709 167.6670 176.2996 187.5550 208.2938 216.9383 229.8925 253.6524 261.8107 269.4097 283.2736 292.3993 336.0896 343.3694 368.4917 391.3419 403.5674 427.1984 465.3039 494.9032 502.5396 538.1056 562.9791 567.2442 589.9476 615.1092 632.0687 650.2646 667.3500 688.9313 692.8104 700.3976 703.9449 709.2576 734.3011 742.4481 771.1976 776.9953 818.0961 824.1100 833.7846 852.9508 860.1806 873.0908 890.7779 922.2726 931.5907 943.9665 968.1022 980.7613 990.8483 991.7256 999.1897 1001.2652 1011.7632 1024.3991 1037.7183 1049.5106 1088.5759 1092.5592 1097.2888 1113.9699 1119.5426 1152.6773 1157.0195 1175.8521 1181.2107 1183.3219 1194.0682 1198.0168 1200.8346 1205.4843 1208.6742 1222.8631 1239.9869 1276.7819 1287.5952 1320.0558 1329.2225 1349.2639 1371.8362 1385.8147 1401.0526 1420.1164 1421.3161 1432.1725 1441.1788 1446.5020 1453.0462 1454.6356 1458.6541 1463.9358 1479.6508 1482.9469 1588.2923 1594.1568 1605.0875 1609.1176 1615.7410 1617.3351 3012.2957 3013.0563 3028.0496 3104.2884 3119.1120 3123.5943 3128.0156 3131.4993 3142.3766 3149.2839 3154.0572 3162.2585 3163.5481 3168.7853 3169.5126 3172.6764 3187.6463 6.5813 8.9152 7.2565 5.4843 6.8246 5.0336 5.9877 4.4202 1.7289 3.9028 3.4794 1.5735 2.6252 6.3413 3.9822 6.8202 9.4765 7.2638 8.9616 5.4700 5.5650 6.7277 7.1431 6.5063 6.4430 4.7675 6.0610 4.9155 5.8849 5.9645 7.6435 7.9602 8.6111 8.9786 2.7976 3.2851 5.5764 4.6175 7.6317 6.2391 5.5391 6.4574 8.5715 6.3778 6.4490 7.5351 7.8249 6.6925 5.5052 2.4671 2.5291 2.7599 6.6934 7.1718 2.7892 8.4041 3.1766 2.2043 3.4046 1.2544 5.5448 7.3892 5.2227 4.0726 1.4794 1.8123 1.3699 1.3982 6.1948 6.0773 4.6129 1.4603 1.3652 2.7798 3.4939 7.1608 1.6009 1.6608 2.1125 1.2649 1.2674 1.4403 1.4173 1.1264 1.4161 2.1020 1.1903 4.1532 2.8643 5.0781 3.0098 4.1373 1.9009 1.7146 1.6252 1.3443 1.3472 1.2745 10.5899 6.8244 4.8389 1.2688 1.2181 3.4090 2.5499 2.1032 1.0827 1.0496 1.0504 1.0535 2.5880 2.2273 6.5331 6.0513 9.4598 5.9806 7.8598 7.8838 1.0292 1.0287 1.0831 1.0864 1.1053 1.1056 1.0862 1.0876 1.0919 1.0885 1.0963 1.1057 1.1052 1.0925 1.1012 1.0939 1.0967 0.0006 0.0022 0.0035 0.0064 0.0083 0.0085 0.0132 0.0120 0.0058 0.0148 0.0141 0.0085 0.0161 0.0431 0.0284 0.0636 0.1058 0.0940 0.1255 0.0906 0.1019 0.1394 0.1826 0.1804 0.2006 0.1807 0.2448 0.2102 0.2782 0.3005 0.5087 0.5530 0.6889 0.8102 0.2685 0.3532 0.7113 0.6663 1.1356 1.0644 1.0344 1.2242 1.7576 1.4218 1.5180 1.8772 2.0532 1.8715 1.5569 0.7131 0.7384 0.8180 2.1264 2.3292 0.9774 2.9893 1.2526 0.8821 1.3945 0.5377 2.4172 3.3187 2.4416 2.0410 0.7565 0.9515 0.7564 0.7924 3.5834 3.5217 2.7134 0.8626 0.8234 1.7187 2.2168 4.6472 1.1177 1.1680 1.4986 0.9248 0.9360 1.1275 1.1179 0.9176 1.1641 1.7342 1.0000 3.5120 2.4335 4.3479 2.5906 3.6452 1.7221 1.6468 1.5875 1.3801 1.4024 1.3670 11.7422 7.7219 5.5964 1.5076 1.4498 4.1198 3.1204 2.5928 1.3469 1.3085 1.3168 1.3303 3.3384 2.8859 9.7103 9.0606 14.3592 9.1237 12.0894 12.1503 5.5026 5.5022 5.8510 6.1684 6.3357 6.3559 6.2620 6.2839 6.3525 6.3609 6.4254 6.5146 6.5169 6.4632 6.5176 6.4873 6.5659 1.1137 1.1523 0.7534 0.2901 0.1930 2.3317 0.1137 1.6391 1.1100 0.7359 0.2564 0.5218 1.7024 1.0294 0.4258 1.4584 1.4524 4.7865 0.5375 2.5695 3.1262 6.8884 3.9291 2.0164 1.5231 1.7056 0.4215 7.5065 8.6314 7.6843 3.3187 15.8156 14.5050 1.9170 0.0098 0.0178 5.7485 17.6659 5.8097 19.6657 1.6110 19.6472 30.9675 0.5865 6.0867 6.0243 3.2044 12.6024 6.1030 45.1796 52.2950 39.3704 4.1154 11.7849 4.2910 28.6218 8.6195 17.8231 14.2546 0.9611 6.8129 5.6396 1.6562 9.9834 4.5426 8.0261 1.8208 0.0340 2.1349 2.8393 26.5534 4.3666 2.2241 12.3634 4.5484 88.4755 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