Gaussian 09 GINC-KIMIK2064 CBGUSER 000104019 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 755.6288000000008 0 1 AuxInfo=1/0/N:11,12,13,14,23,25,24,26,27,28,19,21,20,22,15,16,17,18,5,6,1,3,2,4,9,10,7,8/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1/rA:42BrBrBrBrBrBrO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s9s13;s8s10s14;s9;s10;s1s17;s2s18;s3s17;s4s18;s19;s20;s21;s22;s5s23s25;s6s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17581.inp" -scrdir="/scratch/" chk=000104019.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000104019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 79 79 79 79 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 19 20 21 22 23 23 24 24 25 25 26 26 19 20 21 22 27 28 15 16 15 17 37 16 18 38 12 13 29 30 14 31 32 15 33 34 16 35 36 19 21 20 22 23 24 25 26 27 39 28 40 27 41 28 42 1.8997 1.8997 1.8997 1.8998 1.8901 1.8901 1.228 1.228 1.389 1.4146 1.0158 1.3891 1.4146 1.0187 1.5343 1.53 1.0945 1.0974 1.5299 1.0971 1.0961 1.5224 1.0961 1.096 1.5225 1.0968 1.0964 1.3949 1.3948 1.3948 1.3948 1.3947 1.3949 1.3949 1.3948 1.3949 1.0879 1.3949 1.088 1.3949 1.088 1.395 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 17 16 16 18 12 12 12 13 13 29 11 11 11 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 7 7 9 8 8 10 9 9 19 10 10 20 1 1 17 2 2 18 3 3 17 4 4 18 19 19 27 20 20 28 21 21 27 22 22 28 5 5 23 6 6 24 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 37 37 18 38 38 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 9 13 13 10 14 14 19 21 21 20 22 22 17 23 23 18 24 24 17 25 25 18 26 26 27 39 39 28 40 40 27 41 41 28 42 42 23 25 25 24 26 26 127.5279 116.0252 112.9451 127.5331 114.3942 113.7232 112.4526 109.8486 108.625 111.6365 108.1714 105.8316 112.4494 109.6901 110.1597 109.4169 108.6498 106.28 112.4343 109.871 110.1811 108.2211 108.5678 107.4148 112.4334 110.252 110.2588 109.0945 107.948 106.66 127.5169 120.3422 112.1408 127.5294 120.3333 112.1372 119.9979 120.0003 120.0018 119.9948 120.0012 120.004 121.9855 118.0156 119.9988 121.9964 118.0014 120.0022 122.0052 117.9956 119.9991 122.0013 117.9967 120.0019 120.005 120.1672 119.8278 119.9963 120.1741 119.8296 119.999 120.1765 119.8245 120.0005 120.1739 119.8256 120.0134 119.9904 119.9962 120.0152 119.9897 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 37 37 15 15 37 37 18 18 38 38 16 16 38 38 13 13 13 29 29 29 30 30 30 12 12 12 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 11 11 33 33 34 34 12 12 35 35 36 36 9 9 21 21 9 9 19 19 10 10 22 22 10 10 20 20 1 1 17 17 2 2 18 18 3 3 17 17 4 4 18 18 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 42 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 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 25 25 25 25 26 26 26 26 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 12 12 12 12 12 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 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 7 13 7 13 19 21 19 21 8 14 8 14 20 22 20 22 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 7 9 7 9 7 9 8 10 8 10 8 10 1 23 1 23 3 25 3 25 2 24 2 24 4 26 4 26 27 39 27 39 28 40 28 40 27 41 27 41 28 42 28 42 5 25 5 25 6 26 6 26 5 23 5 23 6 24 6 24 -0.0975 179.9992 -157.3317 22.7649 -120.0006 60.0145 37.8141 -142.1708 -0.114 -179.9975 154.7722 -25.1113 120.0047 -59.9998 -35.0214 144.9741 177.2773 -60.7244 55.9265 52.2945 174.2928 -69.0563 -63.0291 58.9692 175.6201 -60.7851 178.6227 60.4655 63.212 -57.3801 -175.5373 179.2581 58.6659 -59.4913 -176.717 -54.7416 62.7691 61.1298 -176.8948 -59.3841 -54.5077 67.4677 -175.0216 120.0898 -59.9991 -118.3725 61.5387 -2.0791 177.832 -89.8896 90.0033 147.4804 -32.6267 31.9472 -148.1598 0.08 -179.9878 -179.9351 -0.0029 0.0616 -180.0 -179.9234 0.0151 0.0671 -179.9942 -179.9284 0.0103 0.079 -179.9964 -179.9255 -0.0009 179.9255 -0.025 -0.0093 -179.9598 179.9253 -0.0477 -0.0158 -179.9888 179.9258 -0.0701 -0.0151 179.989 179.9246 -0.0609 -0.003 -179.9885 -179.9649 0.0093 -0.0142 179.96 -179.9699 0.0119 0.0033 179.985 179.9771 0.0029 -0.027 179.9988 179.9792 -0.0025 -0.0352 179.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 88111 LenC2= 15488 LenP2D= 46863. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 314 RedAO= T EigKep= 4.86D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00238 0.00371 0.00472 0.00768 0.01073 0.01557 0.01770 0.01899 0.01954 0.01972 0.01995 0.02054 0.02115 0.02149 0.02154 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02166 0.02180 0.02205 0.02322 0.02766 0.03128 0.03263 0.03507 0.03748 0.03991 0.04487 0.04712 0.04732 0.04877 0.05390 0.05527 0.06573 0.07938 0.08298 0.08838 0.09122 0.12192 0.12383 0.12804 0.13936 0.15522 0.15745 0.15871 0.15995 0.15996 0.15998 0.16486 0.18235 0.18261 0.18293 0.18557 0.18744 0.19844 0.21174 0.21437 0.22225 0.22683 0.22846 0.23496 0.23506 0.23538 0.23886 0.24402 0.24758 0.24966 0.24986 0.24997 0.24999 0.25000 0.25196 0.25366 0.25573 0.26261 0.26863 0.28378 0.29174 0.29690 0.30194 0.32170 0.33037 0.33917 0.33983 0.34046 0.34090 0.34106 0.34138 0.34237 0.34361 0.34982 0.35048 0.35051 0.35059 0.35419 0.42269 0.42665 0.42866 0.43137 0.43672 0.43787 0.44618 0.45099 0.46328 0.46450 0.46470 0.46499 0.46589 0.46840 0.47333 0.48269 0.48980 0.53421 0.88149 0.91585 RFO step: Lambda=-4.57162462D-08. 1 2 0.00169632 0.00000087 0.00000023 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.71344 3.70023 3.67574 3.67946 3.69068 3.69629 2.38111 2.37840 2.66428 2.68759 1.93374 2.66448 2.68621 1.93696 2.91790 2.94209 2.09859 2.09171 2.93416 2.09164 2.09148 2.89335 2.09233 2.08390 2.89397 2.09533 2.08408 2.68832 2.69072 2.69183 2.68813 2.65876 2.66093 2.66570 2.66583 2.66452 2.06303 2.66339 2.06334 2.66181 2.06356 2.66137 2.06339 2.15533 2.05485 2.05288 2.16379 2.04663 2.04155 1.95908 1.90923 1.92143 1.92236 1.89517 1.85360 1.97027 1.91542 1.90376 1.90854 1.91404 1.84780 1.95823 1.91960 1.91781 1.92222 1.85966 1.88408 1.94390 1.91170 1.92846 1.92002 1.87439 1.88419 2.12905 2.16308 1.99048 2.14147 2.16451 1.97672 2.11580 2.13504 2.03230 2.10717 2.13844 2.03745 2.08228 2.05095 2.14995 2.07943 2.06209 2.14160 2.10058 2.05212 2.12958 2.10171 2.05042 2.13003 2.05671 2.11036 2.11599 2.06036 2.10625 2.11642 2.07355 2.09905 2.11037 2.07063 2.10043 2.11189 2.07819 2.08168 2.12328 2.07832 2.07965 2.12519 -0.05704 3.04932 -2.97896 0.12740 -1.99252 1.15953 0.92963 -2.20151 0.10573 -3.00362 2.97283 -0.13651 2.00087 -1.15831 -0.86696 2.25704 3.00683 -1.14260 0.87444 0.86748 3.00124 -1.26491 -1.16307 0.97068 2.98772 -0.98469 -3.13069 1.08078 1.14722 -0.99878 -3.07050 -3.11300 1.02418 -1.04753 -3.04944 -0.92152 1.15198 1.09614 -3.05913 -0.98562 -0.92283 1.20509 -3.00459 1.91378 -1.19179 -2.22488 0.95273 -0.18576 2.99185 -1.81953 1.28932 2.34056 -0.83377 0.29414 -2.88019 -0.01194 3.13257 3.11978 -0.01889 0.08264 -3.10585 -3.04897 0.04572 -0.00500 -3.13470 -3.12999 0.02350 -0.08271 3.10878 3.04196 -0.04974 3.12829 0.00372 -0.01617 -3.14074 -3.11656 0.00654 0.01325 3.13635 3.05930 -0.06034 -0.03664 3.12691 -3.05479 0.06411 0.03831 -3.12597 -3.12409 0.02662 0.00042 -3.13205 3.12373 -0.02619 0.00074 3.13401 -3.13358 -0.00112 -0.01408 3.11838 3.13448 0.00122 0.01573 -3.11753 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00003 0.00002 0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00006 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 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0.00083 0.00071 0.00071 0.00059 0.00026 0.00023 0.00009 0.00006 -0.00023 -0.00033 -0.00006 -0.00016 -0.00023 -0.00023 -0.00003 -0.00003 0.00004 0.00021 -0.00015 0.00001 0.00003 0.00002 0.00006 0.00005 0.00003 -0.00001 0.00003 -0.00001 0.00004 0.00015 0.00014 0.00024 0.00017 0.00004 0.00001 -0.00012 -0.00013 -0.00009 -0.00012 -0.00008 0.00003 -0.00001 0.00007 0.00004 0.00003 -0.00001 -0.00007 -0.00011 -0.00005 -0.00001 0.00008 0.00012 -0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00005 0.00000 -0.00003 0.00004 0.00006 0.00003 0.00011 0.00000 0.00003 -0.00003 0.00004 0.00003 0.00005 0.00023 0.00001 0.00002 -0.00002 0.00004 0.00001 0.00004 0.00003 0.00002 -0.00001 0.00003 0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 0.00004 0.00003 0.00004 0.00003 0.00006 0.00002 0.00005 0.00003 -0.00010 0.00000 0.00006 0.00007 -0.00005 -0.00001 0.00007 0.00004 0.00002 -0.00010 -0.00008 0.00003 -0.00011 0.00000 0.00014 -0.00006 -0.00002 0.00007 -0.00003 -0.00014 0.00006 0.00001 0.00004 0.00008 0.00001 -0.00002 -0.00015 0.00018 -0.00008 0.00006 0.00001 0.00011 -0.00011 -0.00003 0.00001 0.00002 0.00003 -0.00007 0.00004 0.00006 -0.00007 0.00001 -0.00004 0.00007 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00005 -0.00006 -0.00022 -0.00014 -0.00004 0.00003 0.00009 0.00028 -0.00009 0.00010 -0.00051 -0.00041 -0.00048 -0.00037 0.00057 0.00033 0.00054 0.00030 -0.00018 -0.00034 -0.00018 -0.00014 -0.00030 -0.00013 -0.00022 -0.00038 -0.00021 -0.00019 -0.00008 -0.00012 -0.00015 -0.00004 -0.00008 -0.00021 -0.00010 -0.00014 -0.00093 -0.00071 -0.00074 -0.00081 -0.00059 -0.00062 -0.00085 -0.00063 -0.00066 0.00014 0.00007 -0.00005 -0.00013 0.00006 -0.00001 0.00117 0.00106 0.00106 0.00096 0.00094 0.00083 0.00019 0.00022 0.00002 0.00005 -0.00030 -0.00032 -0.00012 -0.00014 -0.00021 -0.00023 0.00002 0.00000 0.00001 0.00021 -0.00022 -0.00002 0.00009 0.00007 0.00006 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00010 0.00020 0.00013 0.00022 0.00021 0.00007 0.00002 -0.00012 -0.00011 -0.00008 -0.00009 -0.00006 0.00003 -0.00003 0.00007 0.00001 0.00002 -0.00001 -0.00007 -0.00010 -0.00005 0.00001 0.00009 0.00015 3.71343 3.70024 3.67576 3.67945 3.69065 3.69625 2.38111 2.37837 2.66432 2.68764 1.93377 2.66459 2.68621 1.93699 2.91787 2.94213 2.09862 2.09175 2.93439 2.09165 2.09150 2.89333 2.09237 2.08391 2.89401 2.09536 2.08410 2.68831 2.69075 2.69187 2.68816 2.65877 2.66095 2.66571 2.66584 2.66455 2.06306 2.66343 2.06337 2.66186 2.06358 2.66142 2.06342 2.15524 2.05485 2.05294 2.16387 2.04657 2.04154 1.95915 1.90927 1.92145 1.92226 1.89509 1.85363 1.97016 1.91542 1.90389 1.90848 1.91402 1.84787 1.95819 1.91945 1.91787 1.92223 1.85970 1.88416 1.94391 1.91168 1.92832 1.92020 1.87431 1.88425 2.12906 2.16318 1.99037 2.14144 2.16452 1.97674 2.11582 2.13497 2.03235 2.10723 2.13837 2.03746 2.08224 2.05102 2.14992 2.07945 2.06209 2.14159 2.10058 2.05214 2.12955 2.10172 2.05042 2.13001 2.05674 2.11036 2.11595 2.06040 2.10625 2.11639 2.07357 2.09904 2.11037 2.07068 2.10039 2.11188 2.07819 2.08172 2.12324 2.07833 2.07969 2.12514 -0.05725 3.04918 -2.97900 0.12743 -1.99243 1.15981 0.92954 -2.20141 0.10522 -3.00403 2.97235 -0.13689 2.00144 -1.15798 -0.86642 2.25734 3.00665 -1.14294 0.87426 0.86734 3.00094 -1.26504 -1.16329 0.97031 2.98751 -0.98487 -3.13076 1.08066 1.14707 -0.99883 -3.07059 -3.11321 1.02409 -1.04768 -3.05037 -0.92223 1.15125 1.09533 -3.05971 -0.98624 -0.92368 1.20446 -3.00525 1.91392 -1.19172 -2.22494 0.95261 -0.18570 2.99184 -1.81836 1.29038 2.34163 -0.83281 0.29508 -2.87936 -0.01175 3.13279 3.11980 -0.01885 0.08234 -3.10617 -3.04909 0.04558 -0.00521 -3.13493 -3.12997 0.02350 -0.08269 3.10899 3.04174 -0.04976 3.12838 0.00379 -0.01611 -3.14070 -3.11655 0.00650 0.01328 3.13634 3.05940 -0.06015 -0.03651 3.12712 -3.05458 0.06419 0.03833 -3.12609 -3.12420 0.02654 0.00033 -3.13211 3.12376 -0.02621 0.00081 3.13403 -3.13355 -0.00113 -0.01415 3.11828 3.13443 0.00123 0.01582 -3.11738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.007006 0.001697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.478088e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 19 20 21 22 23 23 24 24 25 25 26 26 19 20 21 22 27 28 15 16 15 17 37 16 18 38 12 13 29 30 14 31 32 15 33 34 16 35 36 19 21 20 22 23 24 25 26 27 39 28 40 27 41 28 42 1.9651 1.9581 1.9451 1.9471 1.953 1.956 1.26 1.2586 1.4099 1.4222 1.0233 1.41 1.4215 1.025 1.5441 1.5569 1.1105 1.1069 1.5527 1.1068 1.1068 1.5311 1.1072 1.1028 1.5314 1.1088 1.1028 1.4226 1.4239 1.4245 1.4225 1.407 1.4081 1.4106 1.4107 1.41 1.0917 1.4094 1.0919 1.4086 1.092 1.4083 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 17 16 16 18 12 12 12 13 13 29 11 11 11 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 7 7 9 8 8 10 9 9 19 10 10 20 1 1 17 2 2 18 3 3 17 4 4 18 19 19 27 20 20 28 21 21 27 22 22 28 5 5 23 6 6 24 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 37 37 18 38 38 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 9 13 13 10 14 14 19 21 21 20 22 22 17 23 23 18 24 24 17 25 25 18 26 26 27 39 39 28 40 40 27 41 41 28 42 42 23 25 25 24 26 26 123.4914 117.7341 117.6212 123.9762 117.263 116.9722 112.2469 109.3908 110.0899 110.1433 108.5853 106.2034 112.8884 109.7454 109.0773 109.3514 109.6664 105.871 112.1981 109.9848 109.8822 110.1349 106.5509 107.9497 111.377 109.5322 110.4929 110.0091 107.3945 107.9562 121.9857 123.9352 114.0459 122.6973 124.0172 113.2577 121.2262 122.329 116.4423 120.7318 122.5238 116.7372 119.306 117.5105 123.1833 119.1428 118.1489 122.7049 120.3544 117.5777 122.0158 120.4192 117.4804 122.0417 117.8407 120.9148 121.2371 118.0497 120.6795 121.2621 118.8058 120.2666 120.9154 118.6385 120.3461 121.0024 119.0715 119.2716 121.6549 119.0787 119.155 121.7647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 37 37 15 15 37 37 18 18 38 38 16 16 38 38 13 13 13 29 29 29 30 30 30 12 12 12 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 11 11 33 33 34 34 12 12 35 35 36 36 9 9 21 21 9 9 19 19 10 10 22 22 10 10 20 20 1 1 17 17 2 2 18 18 3 3 17 17 4 4 18 18 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 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 25 25 25 25 26 26 26 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 12 12 12 12 12 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 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 7 13 7 13 19 21 19 21 8 14 8 14 20 22 20 22 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 7 9 7 9 7 9 8 10 8 10 8 10 1 23 1 23 3 25 3 25 2 24 2 24 4 26 4 26 27 39 27 39 28 40 28 40 27 41 27 41 28 42 28 42 5 25 5 25 6 26 6 26 5 23 5 23 6 24 6 -3.268 174.7131 -170.6816 7.2996 -114.163 66.436 53.2637 -126.1372 6.0578 -172.0946 170.3308 -7.8216 114.6417 -66.3662 -49.6732 129.3189 172.2788 -65.4661 50.1016 49.703 171.9581 -72.4741 -66.639 55.6161 171.1839 -56.4183 -179.3751 61.9242 65.7307 -57.2262 -175.9268 -178.3618 58.6814 -60.0192 -174.7201 -52.7992 66.0038 62.8042 -175.275 -56.472 -52.8742 69.0466 -172.1503 109.6515 -68.2845 -127.4763 54.5876 -10.6435 171.4204 -104.2515 73.8727 134.1043 -47.7714 16.8529 -165.0229 -0.6843 179.4829 178.7504 -1.0824 4.7349 -177.9523 -174.693 2.6198 -0.2865 -179.6053 -179.335 1.3463 -4.7387 178.12 174.2913 -2.85 179.2378 0.213 -0.9266 -179.9513 -178.5658 0.3745 0.7593 179.6997 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 755.6288000000008 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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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.21297 0.79541 1.06415 1.35258 1.25605 0.27819 0.50660 0.44084 0.01211 0.02574 0.01634 1.21471 0.80001 0.98151 1.36646 1.31849 0.19131 0.51581 0.49208 0.00917 0.02190 0.01380 1.21499 0.79934 1.22706 1.20263 1.23214 0.39604 0.36815 0.41279 0.02287 0.01792 0.02026 1.21458 0.79901 1.33497 1.10470 1.22400 0.47991 0.29216 0.41305 0.02485 0.01777 0.01883 1.21372 0.79660 1.33717 0.96415 1.36939 0.49114 0.17536 0.53140 0.02122 0.01037 0.01898 1.21343 0.79596 1.16716 1.16814 1.33646 0.34203 0.35372 0.50790 0.01799 0.01529 0.01838 1.13248 0.85918 0.97493 0.84545 1.03581 1.28841 1.07381 0.36038 0.39669 0.20805 1.13247 0.85919 0.97497 0.84316 1.13756 1.23282 1.02838 0.29123 0.35916 0.31381 1.15911 0.83108 0.82063 0.75088 1.15408 0.99041 0.99419 0.45900 0.15638 0.14400 1.15913 0.83105 0.82297 0.75270 0.99554 0.97063 1.16600 0.21913 0.09560 0.46347 1.17426 0.81420 0.72408 0.62372 0.86335 0.92560 0.88715 0.04244 0.22732 0.12077 1.17424 0.81421 0.72540 0.61273 0.85598 0.92581 0.89821 0.03705 0.19218 0.12867 1.17421 0.81411 0.72430 0.66352 0.89872 0.87261 0.93209 0.14131 0.12019 0.20231 1.17421 0.81409 0.72490 0.66328 0.87623 0.93386 0.89388 0.07735 0.24511 0.13844 1.17451 0.81402 0.79147 0.26519 0.74474 0.89954 0.85153 0.14919 0.10271 0.05483 1.17451 0.81396 0.79127 0.25234 0.87516 0.84488 0.77668 0.09371 0.11019 0.11923 1.17426 0.81396 0.75997 0.24595 0.89450 0.84098 0.88156 -0.27226 -0.07185 -0.04562 1.17426 0.81397 0.76023 0.24339 0.88618 0.86823 0.86339 -0.25296 -0.10857 -0.04130 1.17438 0.81388 0.73771 0.72728 0.79573 0.93737 0.85178 0.03114 0.18138 0.17685 1.17439 0.81390 0.73738 0.73358 0.80439 0.92764 0.85259 0.01138 0.17120 0.20876 1.17440 0.81386 0.73825 0.73500 0.85791 0.88889 0.83081 0.07733 0.11703 0.15694 1.17440 0.81386 0.73815 0.73576 0.92853 0.82669 0.82296 0.09474 0.08602 0.17272 1.17433 0.81400 0.75496 0.48998 0.88264 0.91662 0.84243 0.05404 0.02103 0.16709 1.17433 0.81400 0.75497 0.48945 0.89430 0.90589 0.84102 -0.10338 0.15521 0.19011 1.17434 0.81398 0.75596 0.49896 0.90872 0.89477 0.83484 0.17924 -0.08469 0.15941 1.17433 0.81399 0.75558 0.49611 0.95161 0.86471 0.82308 0.17304 -0.03422 0.11845 1.17441 0.81401 0.74368 0.67879 0.90093 0.80638 0.86997 0.13380 -0.04737 0.21180 1.17441 0.81401 0.74364 0.67857 0.87213 0.84767 0.85744 0.02011 0.06747 0.20871 0.52367 0.28756 0.51666 0.24891 0.51492 0.23738 0.52019 0.26158 0.51389 0.24293 0.51085 0.24018 0.51794 0.26262 0.51194 0.23890 0.49555 0.19250 0.49416 0.18616 0.51132 0.21484 0.51152 0.21608 0.51106 0.21340 0.51137 0.21502 2.6828 -0.5984 4.3378 5.1354 -226.4294 -211.0696 -225.0822 11.3302 2.1790 9.0903 -5.5690 9.7908 -4.2218 11.3302 2.1790 9.0903 60.0056 214.2510 -5.3055 63.6873 18.1570 12.7716 -3.5438 60.1921 4.5482 -6.6434 -21431.6185 -6703.4902 -1774.4713 163.4125 -165.7440 165.3102 -67.3035 91.0650 -80.9643 -4789.2947 -3993.2585 -1425.3464 94.1627 5.4945 -1.5314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 755.6288000000008 AuxInfo=1/0/N:11,12,13,14,23,25,24,26,27,28,19,21,20,22,15,16,17,18,5,6,1,3,2,4,9,10,7,8/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1/rA:42BrBrBrBrBrBrO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s9s13;s8s10s14;s9;s10;s1s17;s2s18;s3s17;s4s18;s19;s20;s21;s22;s5s23s25;s6s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.790686 0.000000 5.856774 6.710904 0.000000 6.381813 5.850443 11.283296 0.000000 5.783671 6.874624 5.767051 10.803904 0.000000 9.137036 5.790815 12.374935 5.768106 10.634504 0.000000 4.694276 4.082854 3.349130 8.553273 6.862820 9.858126 0.000000 6.068518 4.717990 9.565009 3.330349 10.745124 6.905495 6.415972 0.000000 3.161172 5.131031 3.205224 8.450290 6.219591 10.679923 2.336118 6.849535 0.000000 4.092111 3.142606 8.161642 3.210933 8.515289 6.218023 5.346497 2.342942 5.463086 0.000000 4.328964 5.454686 5.867168 7.147584 9.010007 10.439153 3.485984 4.814757 3.101399 4.481955 0.000000 4.231641 4.254031 6.453133 5.909966 8.898551 8.964289 3.509830 3.430716 3.703937 3.126105 1.544086 0.000000 4.806759 5.582227 4.588226 8.397895 8.546979 11.030297 2.466965 5.978902 2.468027 5.462923 1.556886 2.574563 0.000000 4.314019 4.729352 7.772296 4.636514 9.527139 8.542258 4.949841 2.466958 4.789547 2.457348 2.580695 1.552689 3.962474 0.000000 4.086428 4.709913 3.438504 8.374424 7.086858 10.396820 1.260029 6.293066 1.409874 5.250787 2.563073 3.034618 1.531094 4.424384 0.000000 4.816743 4.065657 8.526906 3.450432 9.633533 7.097326 5.520347 1.258593 5.710725 1.409982 3.930536 2.547458 5.111657 1.531421 5.298108 0.000000 2.936312 4.952722 2.934299 8.679832 4.797668 10.369641 2.865238 7.488995 1.422210 5.748588 4.386037 4.692151 3.822130 5.641287 2.494663 6.310363 0.000000 5.013945 2.929125 8.932618 2.935878 8.660409 4.796852 6.135747 2.889162 6.510077 1.421481 5.804025 4.379792 6.646515 3.813871 6.270374 2.499763 6.583447 0.000000 1.965068 4.729372 4.235670 7.925276 4.219562 9.653716 3.893117 7.279993 2.478756 5.264120 4.926545 4.975198 4.768250 5.578604 3.558568 6.057971 1.422599 5.990467 0.000000 5.361420 1.958080 8.517751 4.241008 8.024883 4.224706 5.812548 3.936220 6.527864 2.473692 6.296413 4.886456 6.837766 4.737692 6.216307 3.562072 6.410368 1.424458 5.882701 0.000000 4.247503 5.572150 1.945119 9.905031 4.231182 11.010111 3.228952 8.660949 2.493190 6.922167 5.524087 5.849290 4.655212 6.931049 3.235796 7.530108 1.423870 7.615050 2.419746 7.224738 0.000000 6.026397 4.241701 10.325937 1.947086 9.687128 4.231565 7.548372 3.243031 7.825555 2.493674 6.938010 5.525103 7.918415 4.669143 7.635551 3.244607 7.890275 1.422495 7.183964 2.424009 8.951636 0.000000 2.897441 5.146959 4.769867 8.489962 2.911791 9.600675 4.909151 8.228368 3.783415 6.047537 6.309556 6.236511 6.110118 6.759789 4.800491 7.037601 2.488828 6.516972 1.406955 6.230106 2.828468 7.623126 0.000000 6.565577 2.901434 9.544710 4.769701 8.515982 2.914103 6.960150 4.954167 7.799354 3.777586 7.686534 6.260899 8.171264 6.084626 7.485725 4.804895 7.553557 2.485827 6.968911 1.408104 8.234546 2.826695 7.105571 0.000000 4.771630 5.913614 2.883383 10.376229 2.913510 10.957542 4.371954 9.475115 3.787622 7.540195 6.787940 6.952911 6.013867 7.920146 4.550722 8.343463 2.479307 8.037735 2.806840 7.504101 1.410630 9.313497 2.461049 8.341966 0.000000 7.139774 4.771380 11.216133 2.883774 10.137686 2.914337 8.482894 4.397326 8.934494 3.787691 8.224708 6.772473 9.104934 6.024747 8.717374 4.561213 8.870797 2.478471 8.125712 2.813488 9.815004 1.410696 8.387095 2.461642 10.035388 0.000000 4.216305 5.704132 4.204375 9.715021 1.953026 10.267387 5.075224 9.263257 4.266694 7.137634 7.101086 7.099064 6.612491 7.826316 5.174982 8.107878 2.844686 7.525635 2.412584 7.031934 2.426674 8.689638 1.410001 7.796371 1.408567 9.355048 0.000000 7.352612 4.217736 10.844672 4.203699 9.583314 1.955995 8.206044 5.112919 8.901067 4.262170 8.528414 7.062516 9.193616 6.604029 8.629996 5.181835 8.702040 2.840918 8.011145 2.415707 9.476060 2.424436 8.138307 1.409405 9.580361 1.408337 8.935464 0.000000 3.613481 5.763954 5.899353 7.051894 8.627631 10.642475 3.960175 5.183085 2.866168 4.541719 1.110527 2.180848 2.201810 2.745721 2.867205 4.158695 4.073619 5.918872 4.433259 6.507601 5.338937 6.996376 5.825290 7.914518 6.550013 8.327489 6.732868 8.706310 0.000000 5.287752 6.360343 6.697613 7.505910 10.097705 11.109621 4.393501 4.991651 4.090319 5.127668 1.106883 2.187130 2.178891 2.887781 3.503505 4.309305 5.429052 6.463877 5.993087 7.067406 6.529383 7.487549 7.385145 8.443609 7.829388 8.797830 8.180086 9.198398 1.773270 0.000000 5.260398 4.363513 6.822462 6.257896 9.573830 8.949214 3.658427 3.336293 4.420576 3.574851 2.182682 1.106847 2.863987 2.185155 3.452892 2.811011 5.420377 4.635343 5.831185 5.020458 6.430478 5.753261 7.049349 6.307830 7.545945 6.903180 7.798039 7.119119 3.094003 2.494918 0.000000 3.618743 3.301057 5.825101 5.890929 7.890208 8.378340 2.842495 3.757093 3.176203 2.791420 2.173991 1.106763 2.731899 2.189164 2.581665 2.737311 3.917092 3.915935 4.131541 4.185891 5.035500 5.212196 5.312503 5.562647 6.038092 6.378846 6.135686 6.501862 2.589396 3.090244 1.766367 0.000000 5.262838 6.616063 4.510918 9.266824 8.876172 12.094094 3.215210 6.921126 2.714953 6.421519 2.197294 3.528314 1.107211 4.767579 2.176530 6.044379 4.105596 7.654348 5.151781 7.885695 4.834041 8.902214 6.492825 9.228846 6.237853 10.122116 6.929880 10.245126 2.523307 2.506762 3.861310 3.758280 0.000000 5.725581 5.667365 4.960345 8.723629 9.184575 11.063374 2.556124 6.005099 3.364764 5.783732 2.192653 2.838250 1.102754 4.314390 2.126562 5.316639 4.609161 6.868464 5.607565 6.967631 5.267845 8.142074 6.889642 8.240631 6.601254 9.262838 7.290265 9.284425 3.110562 2.511701 2.683950 3.069402 1.787332 0.000000 3.569006 5.075351 7.702863 4.619236 9.104324 8.844239 5.222361 3.244152 4.561459 2.652987 2.772792 2.188948 4.191446 1.108803 4.531435 2.176404 5.324920 4.058460 5.087772 5.052037 6.700223 4.849474 6.254181 6.407808 7.637308 6.246523 7.426199 6.890959 2.473601 3.184216 3.098818 2.582695 4.854523 4.786035 0.000000 5.266038 5.708168 8.521561 4.967554 10.587739 9.218068 5.703378 2.583556 5.561735 3.356444 2.888551 2.196836 4.353572 1.102846 5.116559 2.138065 6.547893 4.617540 6.569627 5.619627 7.830538 5.282752 7.793189 6.909477 8.890244 6.625568 8.854272 7.314660 3.138908 2.759284 2.506310 3.102971 5.041996 4.594713 1.788768 0.000000 2.994578 5.783843 3.934299 8.377589 6.759126 11.136658 3.223892 6.876823 1.023293 5.582062 2.861987 3.731590 2.561826 4.614124 2.092286 5.715343 2.102206 6.755473 2.814454 6.973560 3.259095 7.987302 4.169966 8.297183 4.488252 9.183867 4.828664 9.298139 2.313778 3.744034 4.578242 3.435141 2.568139 3.620848 4.220609 5.288205 0.000000 3.104023 2.928000 7.313308 3.971237 7.610687 6.745307 4.719415 3.225697 4.590632 1.024995 4.072546 2.910141 4.939199 2.537921 4.551755 2.088709 4.785333 2.095924 4.246600 2.778593 5.987007 3.269603 5.059490 4.139330 6.594748 4.491292 6.176765 4.812786 3.990160 4.876712 3.587432 2.340518 5.850814 5.402646 2.457695 3.593455 4.718784 0.000000 2.986420 5.391297 5.860919 8.143135 3.025664 9.238759 5.802395 8.316583 4.657408 6.039826 6.901675 6.705130 6.901073 7.002694 5.671241 7.143556 3.473909 6.386795 2.179360 6.163058 3.920140 7.343310 1.091707 6.940023 3.452593 8.040363 2.185506 7.841987 6.344387 7.959797 7.561970 5.796727 7.323752 7.702954 6.412430 8.046381 4.922591 5.091501 0.000000 7.064609 2.994373 9.447582 5.860919 8.271851 3.027830 7.025117 5.851736 8.052753 4.650900 8.217302 6.839718 8.517265 6.866112 7.704270 5.674332 7.695020 3.471188 7.180266 2.178047 8.197738 3.918543 7.190412 1.091873 8.192060 3.453168 7.696958 2.185369 8.492738 9.022006 6.827918 6.052219 9.573262 8.529251 7.215402 7.723387 8.658034 4.884317 7.077916 0.000000 5.863572 6.649185 2.967174 11.377872 3.023438 11.616858 4.992763 10.412031 4.666727 8.515227 7.668618 7.861126 6.755423 8.905414 5.300367 9.312747 3.464129 8.950995 3.898797 8.313297 2.176029 10.235463 3.450832 9.063527 1.091987 10.889583 2.181054 10.340023 7.495643 8.684179 8.375731 6.948836 6.924372 7.249175 8.672888 9.862522 5.396983 7.595947 4.356777 8.806288 0.000000 7.986688 5.863262 12.275431 2.967718 11.036949 3.023994 9.541174 5.011434 9.923859 4.667949 9.097550 7.659276 10.059062 6.777150 9.733094 5.312310 9.873352 3.463564 9.077756 3.905350 10.847292 2.176861 9.313873 3.451517 11.050999 1.091897 10.317987 2.181690 9.168153 9.608264 7.788025 7.344243 11.060531 10.224346 6.963503 7.276317 10.119738 5.407370 8.896743 4.357468 11.915045 0.000000 0.0908735 0.0365902 0.0314341 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= 309 309 309 309 309 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 88111 LenC2= 15679 LenP2D= 47461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 314 RedAO= T EigKep= 5.57D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 310 311 311 311 311 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1032.75209591847 -1031.70084398338 1.051251935099 -1032.64182797130 -0.940983987928 -1033.13187711385 -0.490049142551 -1033.25106490577 -0.119187791912 -1033.26132168216 -0.010256776396 -1033.26694673956 -0.005625057398 -1033.26740502995 -0.000458290391 -1033.26743480182 -0.000029771869 -1033.26744276347 -0.000007961652 -1033.26744407810 -0.000001314632 -1033.26744417139 -0.000000093287 -1033.26744417877 -0.000000007381 -1033.26744417964 -0.000000000869 -1033.26744417986 -0.000000000222 -1033.26744417987 -0.000000000006 -1033.26744418 16 9.767390284762e+02 -6.849700015786e+03 2.602284544751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318190 IEndB= 318190 NGot= 402653184 MDV= 402450545 LenX= 402450545 LenY= 402351508 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.05549758e+00 -2.35427904e-01 1.70662262e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 35 35 35 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016603808 0.007112877 0.011033241 0.018750610 -0.000864349 -0.005884597 0.011781130 0.009613170 -0.005790274 -0.005738299 0.010122306 0.012073915 0.006564072 -0.021962803 0.000953712 -0.015966325 -0.015912716 -0.006218494 0.004921861 -0.027417158 -0.038378692 -0.036974850 0.011925858 -0.025409605 0.000243658 -0.012452727 0.010114918 0.002609785 -0.014925469 -0.002103147 -0.007592748 0.006202356 -0.004527255 0.000638857 -0.000328593 -0.000127392 0.003067785 0.001619955 0.005106995 0.000255557 -0.000357159 0.007056117 -0.007639387 0.033345446 0.019079621 0.031262766 0.007070446 0.019218987 -0.010060363 0.031332946 -0.009955990 0.018460027 0.028333007 0.004563279 0.010380310 -0.017499628 -0.001514839 -0.014375422 -0.012856139 -0.002190331 0.006043183 -0.012908130 -0.002860046 -0.011804463 -0.006995802 -0.003643899 -0.009311501 -0.011433594 0.011091090 0.004655684 -0.014678081 -0.008292510 0.012295872 -0.006570514 -0.008221805 -0.016197230 0.000843350 0.002830115 -0.003016501 0.012373508 -0.000981570 0.008726096 0.009435084 0.003862699 0.001772532 -0.003746042 0.009117687 -0.001423245 0.006153994 0.002904499 -0.001035484 0.002942206 -0.005121575 0.003920738 -0.007080947 -0.003333818 0.005666936 0.004641785 0.003379372 -0.000964569 -0.001040470 -0.004497037 0.004354490 -0.002864941 0.006669919 -0.002399974 0.004629157 -0.000757642 -0.000288996 0.008575580 0.005395557 0.005962259 -0.000627960 0.006042400 -0.002450119 -0.002146246 0.001995235 0.001610887 -0.002569169 -0.002215473 0.003045820 -0.000191877 -0.001936955 -0.003147629 0.001157483 0.001473588 0.038378692 0.011352545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.29431742135 -1033.29433476831 -0.000017346960 -1033.29433408214 0.000000686171 -1033.29433495881 -0.000000876672 -1033.29433498385 -0.000000025044 -1033.29433499484 -0.000000010987 -1033.29433499605 -0.000000001208 -1033.29433499600 0.000000000044 -1033.29433499603 -0.000000000030 -1033.29433500 9 9.752228221025e+02 -6.861547202289e+03 2.609316849752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318190 IEndB= 318190 NGot= 402653184 MDV= 402450545 LenX= 402450545 LenY= 402351508 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757080 -18.745430 -14.061421 -14.047774 -10.025595 -10.014326 -10.006492 -10.003027 -10.001052 -9.999932 -9.989999 -9.988723 -9.988350 -9.987424 -9.960406 -9.957430 -9.946496 -9.945093 -9.926502 -9.925788 -9.918982 -9.915178 -0.972980 -0.960904 -0.891773 -0.879130 -0.840348 -0.827072 -0.802263 -0.791606 -0.785536 -0.779743 -0.757960 -0.754041 -0.742355 -0.718554 -0.705694 -0.698756 -0.691712 -0.681011 -0.631233 -0.595201 -0.589911 -0.579768 -0.574461 -0.560195 -0.546683 -0.539047 -0.527218 -0.513416 -0.481272 -0.467625 -0.463928 -0.451379 -0.447504 -0.435866 -0.429871 -0.427372 -0.419810 -0.414662 -0.414497 -0.406192 -0.395249 -0.388590 -0.383277 -0.376263 -0.370007 -0.367095 -0.364159 -0.360155 -0.354488 -0.350391 -0.344540 -0.338153 -0.329493 -0.322980 -0.321595 -0.316365 -0.311655 -0.308426 -0.307454 -0.295507 -0.279908 -0.278438 -0.274872 -0.272303 -0.269443 -0.264725 -0.262284 -0.260968 -0.252904 -0.247976 -0.237314 -0.234170 -0.223799 -0.222638 -0.211211 -0.106064 -0.090039 -0.088972 -0.086192 -0.075564 -0.072564 -0.061712 -0.052935 -0.048051 -0.044229 -0.040645 -0.034236 -0.002962 0.010576 0.017120 0.020791 0.029169 0.029950 0.033842 0.038166 0.045596 0.046479 0.050525 0.052585 0.053526 0.054423 0.055648 0.059139 0.065085 0.067521 0.068746 0.076470 0.078811 0.089243 0.098281 0.108213 0.111024 0.113512 0.121482 0.132092 0.135341 0.137402 0.142141 0.150236 0.151703 0.155733 0.159789 0.164800 0.169437 0.170537 0.182764 0.193556 0.198267 0.201244 0.206647 0.211215 0.221725 0.223580 0.231315 0.233307 0.238018 0.243648 0.249483 0.261499 0.278311 0.286197 0.290027 0.296041 0.298744 0.301338 0.309962 0.310891 0.314368 0.317400 0.324203 0.329183 0.330688 0.334858 0.338825 0.342886 0.349123 0.350385 0.351063 0.355486 0.358151 0.361858 0.365074 0.371518 0.373138 0.374672 0.379757 0.383085 0.384854 0.389059 0.390380 0.392660 0.396342 0.397067 0.399507 0.401877 0.409840 0.413893 0.415150 0.420901 0.425952 0.431380 0.437258 0.440135 0.448662 0.451107 0.457642 0.459926 0.463423 0.468998 0.470632 0.475868 0.481055 0.485370 0.494292 0.496670 0.503235 0.510443 0.517205 0.522824 0.528340 0.534445 0.539637 0.546277 0.560711 0.565925 0.577046 0.583183 0.601024 0.602114 0.625490 0.647019 0.673179 0.689268 0.693405 0.705923 0.714604 0.728693 0.743783 0.750744 0.755467 0.766968 0.771883 0.776798 0.803340 0.805618 0.829139 0.836510 0.848783 0.857281 0.884535 0.904464 0.921293 0.929278 0.943015 0.955989 0.959880 0.965327 0.969864 0.978636 0.985494 0.995195 1.026914 1.041276 1.056461 1.064810 1.070491 1.085144 1.091178 1.097237 1.134859 1.156593 1.164126 1.222733 1.230542 1.255284 1.303079 1.329878 1.337368 1.347380 1.439079 1.477242 1.493468 1.686118 1.733511 6.895634 6.992864 8.110309 8.220011 8.415010 8.427856 22.244031 22.260151 22.404994 22.470015 22.482707 22.492981 22.533368 22.546800 22.554386 22.606261 22.613761 22.623431 22.636436 22.646656 22.649554 22.665578 22.738610 22.752183 31.497311 31.513400 41.552654 41.564123 29.116702 29.116960 22.044673 22.044614 15.957500 15.957386 15.956236 15.955996 15.956346 15.957201 15.956423 15.955991 15.956279 15.957193 15.953879 15.953870 15.953911 15.953897 15.955970 15.958178 15.955577 15.957634 2.441602 2.453304 1.974637 1.974601 1.496595 1.485372 0.819186 0.876614 0.842629 0.872575 0.964229 1.123543 0.739501 1.451349 1.420761 1.532913 1.415880 1.554659 1.593006 1.574703 1.487233 1.493537 1.525933 1.497473 1.443108 1.502385 1.313429 1.320450 1.315224 1.313468 1.185368 1.241593 1.170929 1.283646 1.195043 1.253255 1.155616 1.311625 1.207659 1.151213 1.035989 1.214623 1.434167 1.208961 1.252334 1.535075 1.604922 1.554034 1.510073 1.254898 1.437488 1.426282 0.880980 1.029901 1.118847 1.279861 0.912520 1.175859 1.044730 0.822057 0.754890 0.863067 0.826886 0.834453 0.757620 1.440415 0.769080 0.867396 1.441757 1.071645 1.517584 1.050217 1.579457 2.305329 2.289751 1.454240 1.505950 1.514917 1.467173 1.568680 1.465586 1.429538 1.541670 1.870353 1.534658 1.586771 2.014312 0.685088 0.412399 0.610477 0.485470 0.473650 0.387534 0.605371 0.565533 0.466652 0.543969 0.503225 0.387424 0.873281 0.376216 0.435506 0.628389 0.525233 0.747731 0.457257 0.762895 0.683910 0.949462 0.888950 1.263593 1.613789 1.274596 1.080739 1.358292 1.262224 1.394895 1.477512 1.358922 1.307825 1.377842 1.300821 1.410286 1.463975 1.205556 1.160285 1.400264 1.257478 1.054960 1.828130 1.576961 1.725049 1.340741 1.436403 1.674522 1.284531 1.646551 1.241098 1.489572 1.604454 1.430784 1.390770 1.463316 1.498718 1.381601 1.314643 1.480055 1.445324 1.542981 1.459874 1.454178 1.595527 1.729734 2.047105 1.684818 1.602695 1.707545 1.771546 1.748772 1.821518 1.979243 1.820430 1.552080 1.804444 1.881100 1.606415 1.679190 1.883762 1.886617 1.935848 1.602199 2.020485 1.580952 1.774431 1.570174 1.749704 1.873014 1.849966 1.575573 1.785661 1.617752 1.444643 1.863678 1.470243 1.642273 1.331253 1.728807 1.758401 1.315927 1.422685 1.830039 1.523238 2.274639 1.854082 1.709705 2.232488 1.779868 2.232914 1.828054 2.007226 2.180005 2.165328 1.808036 2.643852 2.805130 2.723636 2.393646 2.071823 2.042084 2.055658 2.041866 2.096176 2.147015 2.117839 2.145353 1.980713 2.130772 2.095495 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0.04017 -0.00469 0.01019 0.01732 0.02186 -0.05531 0.09224 -0.00034 -0.01804 -0.02796 -0.15074 -0.09992 -0.07124 -0.24350 -0.35686 0.06242 -0.14529 -0.30692 -0.04063 -0.03876 -0.49694 0.48316 0.14234 0.00840 0.14995 -0.01257 0.26196 0.00351 -0.10720 0.03543 -0.10719 -0.37064 0.07651 0.15789 -0.36455 -1.35155 -0.30359 -0.40480 0.40779 0.29053 -0.01016 0.06477 0.52715 -0.49422 0.48346 -0.96932 -1.07063 -0.97639 -0.08246 -0.52277 -0.20117 -0.12352 0.92248 -0.61589 0.37760 0.14813 -0.50273 0.15559 -0.02760 0.16263 0.21755 -0.02821 -0.15188 -0.31319 0.00320 0.26328 0.37365 -0.36917 0.33307 0.62595 0.05926 0.29989 0.09889 -0.16319 -0.05291 -0.36209 -0.41704 0.11197 -0.23264 0.93475 -0.33038 0.16631 0.61822 -0.53530 -0.67783 0.16312 -0.11428 0.85639 -0.06633 -0.28626 0.06905 -0.27624 0.43533 -0.18246 -0.20464 -0.31193 -0.18264 0.09868 0.03672 0.49237 0.34731 0.25267 -0.17177 1.36391 0.94339 2.95183 0.99453 0.78935 0.86675 0.56877 0.62801 0.07831 0.52475 -1.47557 -0.47086 -0.09937 -0.19072 -0.01693 -0.89496 -0.11628 0.07831 0.57788 0.02703 0.28129 0.30042 -0.04111 -0.06313 0.04225 -0.01615 -0.10360 0.03411 0.16936 -0.80502 0.72263 -0.43917 -0.25034 -1.81131 0.47193 -0.39628 0.58245 -0.23455 -0.32537 0.33755 -0.36179 0.17590 -0.52716 -0.28426 0.03428 0.06184 0.05550 -0.58656 -3.21059 0.07948 0.92927 1.62082 -1.96670 2.15842 0.61600 0.09325 -0.19573 0.04278 -0.06308 -0.43087 -0.70734 -0.49448 0.42722 -0.23734 -0.41112 -0.01656 -0.06855 -0.00277 0.00920 -0.02909 -0.12609 -0.02945 -0.15956 -0.02426 0.00241 -0.00522 0.00538 -0.00171 -0.00330 0.04649 -0.00161 0.00239 0.13002 -0.01045 -0.05957 -0.00953 -0.00005 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.21463 0.78633 1.14342 1.30670 1.20698 0.37068 0.48181 0.41305 0.01573 0.02602 0.01625 1.21713 0.79350 0.99384 1.37204 1.28299 0.22271 0.53095 0.46918 0.01451 0.02341 0.01766 1.21589 0.79378 1.19010 1.25731 1.20482 0.38567 0.42276 0.39929 0.02029 0.01967 0.02022 1.21536 0.79257 1.33353 1.25335 1.06651 0.49547 0.42820 0.29658 0.02576 0.02100 0.01603 1.21569 0.78935 1.36124 0.92381 1.37033 0.52979 0.16374 0.53760 0.02052 0.00931 0.02015 1.21520 0.78817 1.19201 1.15320 1.31157 0.38402 0.36556 0.49310 0.01845 0.01414 0.01991 1.13252 0.85914 0.97450 0.86805 1.04430 1.24660 1.08499 0.36981 0.36847 0.25984 1.13253 0.85915 0.97642 0.85827 1.08207 1.27471 1.01887 0.24837 0.40073 0.35221 1.15913 0.83110 0.81844 0.75423 1.16913 0.95592 0.99797 0.46628 0.13578 0.18737 1.15914 0.83109 0.81889 0.75869 1.00220 0.95390 1.16555 0.22661 0.10063 0.46487 1.17431 0.81423 0.72354 0.63459 0.85084 0.91755 0.88095 0.04686 0.21569 0.12995 1.17428 0.81423 0.72321 0.63189 0.85108 0.92012 0.88960 0.04747 0.18145 0.12655 1.17425 0.81415 0.72239 0.67718 0.89727 0.85485 0.93003 0.15830 0.10918 0.20310 1.17425 0.81412 0.72264 0.67749 0.87047 0.92182 0.89131 0.08293 0.22740 0.14365 1.17461 0.81397 0.79294 0.28518 0.73099 0.90598 0.81797 0.14532 0.07207 0.06173 1.17460 0.81396 0.79157 0.27607 0.87882 0.83665 0.74230 0.05459 0.10444 0.13959 1.17431 0.81404 0.75604 0.29851 0.87468 0.83217 0.87965 -0.16441 -0.03429 -0.10798 1.17431 0.81405 0.75657 0.29382 0.87315 0.84575 0.86793 -0.19289 0.01421 -0.14308 1.17453 0.81385 0.74418 0.72761 0.78739 0.90966 0.82516 0.11952 0.12490 0.13210 1.17452 0.81388 0.74249 0.73712 0.78348 0.89798 0.84379 0.07062 0.18346 0.13692 1.17452 0.81385 0.74270 0.73945 0.81894 0.89550 0.81015 0.09193 0.10634 0.13541 1.17452 0.81385 0.74241 0.74070 0.90527 0.82988 0.78993 0.08109 0.17688 0.07760 1.17435 0.81404 0.75567 0.51198 0.86006 0.89986 0.86770 0.11999 -0.00754 0.15544 1.17436 0.81404 0.75535 0.50991 0.87643 0.86915 0.88163 -0.05757 0.13354 0.18856 1.17436 0.81403 0.75629 0.51565 0.87483 0.89320 0.85609 0.17274 -0.04427 0.14282 1.17436 0.81403 0.75576 0.51349 0.93375 0.83893 0.85279 0.17258 0.03774 0.06439 1.17452 0.81400 0.74744 0.68453 0.87807 0.77262 0.87660 0.14948 -0.01758 0.15844 1.17452 0.81400 0.74694 0.68730 0.85526 0.80529 0.86619 0.04364 0.11182 0.13395 0.51498 0.29528 0.51290 0.25393 0.51134 0.25162 0.51506 0.25980 0.50946 0.25236 0.50786 0.24025 0.51052 0.27009 0.50888 0.24312 0.49016 0.18512 0.48841 0.18551 0.50739 0.21240 0.50778 0.21543 0.50744 0.21347 0.50793 0.21585 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Br Br Br Br Br Br O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.018385 0.062080 0.070214 0.055648 0.058476 0.044664 -0.208236 -0.203324 -0.475341 -0.481559 -0.388505 -0.359880 -0.540703 -0.526070 0.199242 0.187411 0.677285 0.696193 -0.358900 -0.384257 -0.328788 -0.332142 -0.151546 -0.145401 -0.155750 -0.157837 -0.238109 -0.238911 0.189735 0.233170 0.237042 0.225136 0.238181 0.251898 0.219385 0.248002 0.324721 0.326085 0.280210 0.276791 0.279089 0.276219 0.00000 1.81214958e+00 1.78600799e-01 1.45939442e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6060 0.4540 3.7094 5.9314 -228.5362 -208.5908 -222.3096 15.6260 2.9223 6.1890 -8.7240 11.2215 -2.4974 15.6260 2.9223 6.1890 102.4356 262.0593 -19.0222 80.5850 27.8795 1.3063 -1.8115 74.3534 -9.0388 3.0000 -18879.8151 -6806.0147 -2564.6711 189.3501 -139.9207 40.8991 -199.3557 76.7392 -166.1333 -4363.6791 -3583.9476 -1551.1395 19.0608 25.8143 -35.2196 0 -1033.294335 5.45E-9 1.559E-5 -6.4860986,8.3428753,-1.8567767,11.6175438,2.1726542,4.6013737 C01 [X(C18H14Br6N2O2)] 1.8121496 0.1786008 1.4593944 @ 0.000002290 0.000009835 -0.000001155 0.000001568 -0.000001063 0.000002673 -0.000000318 0.000002681 -0.000008191 0.000001982 -0.000001587 0.000007316 0.000001187 0.000000749 0.000005375 0.000001585 -0.000002899 0.000007675 -0.000002125 -0.000024860 -0.000010941 -0.000000304 -0.000008129 -0.000017196 0.000006442 0.000030891 0.000025895 -0.000006408 -0.000025108 0.000000763 -0.000033156 -0.000004807 -0.000000387 0.000059712 0.000004658 -0.000036252 -0.000004391 -0.000003146 -0.000000603 -0.000019433 -0.000009824 0.000041374 0.000000640 0.000016664 -0.000037903 -0.000022970 0.000053245 0.000017523 -0.000027025 -0.000040452 -0.000005099 -0.000004210 0.000006234 -0.000003666 -0.000011955 0.000004421 0.000009608 0.000020645 -0.000016094 -0.000013992 0.000019854 0.000001674 -0.000015639 -0.000023656 0.000010905 0.000020392 0.000012560 0.000017082 -0.000002120 0.000005567 0.000003071 0.000021073 -0.000002204 0.000021700 -0.000010249 0.000014648 0.000016459 0.000004968 -0.000002035 -0.000034962 0.000009299 -0.000023607 -0.000030783 -0.000011614 0.000010795 -0.000003470 0.000005339 0.000003431 0.000018105 -0.000005481 -0.000007693 0.000004400 -0.000006897 -0.000002024 -0.000009573 -0.000001247 0.000010876 0.000005892 0.000007387 -0.000005037 -0.000004731 -0.000011776 0.000012669 -0.000005009 0.000006159 -0.000006721 0.000010192 -0.000013115 0.000008702 0.000014519 0.000006495 0.000012735 -0.000005677 -0.000000695 -0.000007059 -0.000006435 0.000005470 -0.000000186 -0.000008573 -0.000005963 0.000012186 -0.000003083 0.000000253 -0.000007559 -0.000003112 0.000015147 755.6288000000008 AuxInfo=1/0/N:11,12,13,14,23,25,24,26,27,28,19,21,20,22,15,16,17,18,5,6,1,3,2,4,9,10,7,8/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1/rA:42BrBrBrBrBrBrO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s9s13;s8s10s14;s9;s10;s1s17;s2s18;s3s17;s4s18;s19;s20;s21;s22;s5s23s25;s6s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000104019 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H14Br6N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 755.6288000000008 0 1 AuxInfo=1/0/N:11,12,13,14,23,25,24,26,27,28,19,21,20,22,15,16,17,18,5,6,1,3,2,4,9,10,7,8/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1/rA:42BrBrBrBrBrBrO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s9s13;s8s10s14;s9;s10;s1s17;s2s18;s3s17;s4s18;s19;s20;s21;s22;s5s23s25;s6s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24371.inp" -scrdir="/scratch/" chk=000104019-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 000104019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 79 79 79 79 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000063 0.088925 0.026705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.077365e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2243.7131622055 314 698 314 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 755.6288000000008 AuxInfo=1/0/N:11,12,13,14,23,25,24,26,27,28,19,21,20,22,15,16,17,18,5,6,1,3,2,4,9,10,7,8/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1/rA:42BrBrBrBrBrBrO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s9s13;s8s10s14;s9;s10;s1s17;s2s18;s3s17;s4s18;s19;s20;s21;s22;s5s23s25;s6s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.790686 0.000000 5.856774 6.710904 0.000000 6.381814 5.850443 11.283296 0.000000 5.783671 6.874624 5.767051 10.803904 0.000000 9.137037 5.790816 12.374935 5.768107 10.634505 0.000000 4.694277 4.082853 3.349131 8.553273 6.862821 9.858126 0.000000 6.068519 4.717989 9.565009 3.330350 10.745124 6.905495 6.415971 0.000000 3.161172 5.131030 3.205224 8.450291 6.219590 10.679923 2.336119 6.849535 0.000000 4.092111 3.142606 8.161641 3.210934 8.515289 6.218024 5.346496 2.342942 5.463085 0.000000 4.328964 5.454686 5.867168 7.147585 9.010007 10.439154 3.485985 4.814757 3.101399 4.481955 0.000000 4.231641 4.254030 6.453133 5.909966 8.898551 8.964290 3.509830 3.430716 3.703937 3.126104 1.544087 0.000000 4.806760 5.582227 4.588227 8.397895 8.546980 11.030298 2.466965 5.978901 2.468028 5.462922 1.556886 2.574563 0.000000 4.314019 4.729352 7.772296 4.636514 9.527139 8.542259 4.949841 2.466959 4.789546 2.457347 2.580695 1.552689 3.962474 0.000000 4.086429 4.709912 3.438504 8.374424 7.086859 10.396820 1.260029 6.293066 1.409875 5.250787 2.563073 3.034618 1.531094 4.424384 0.000000 4.816743 4.065657 8.526906 3.450432 9.633533 7.097326 5.520347 1.258593 5.710725 1.409981 3.930537 2.547458 5.111657 1.531422 5.298108 0.000000 2.936312 4.952722 2.934299 8.679833 4.797668 10.369641 2.865238 7.488994 1.422210 5.748587 4.386037 4.692151 3.822131 5.641287 2.494664 6.310363 0.000000 5.013945 2.929125 8.932617 2.935878 8.660409 4.796853 6.135746 2.889162 6.510077 1.421481 5.804025 4.379791 6.646515 3.813871 6.270374 2.499762 6.583446 0.000000 1.965068 4.729372 4.235669 7.925277 4.219563 9.653716 3.893117 7.279993 2.478755 5.264120 4.926544 4.975198 4.768249 5.578603 3.558568 6.057971 1.422598 5.990467 0.000000 5.361421 1.958080 8.517751 4.241008 8.024883 4.224706 5.812548 3.936220 6.527864 2.473692 6.296414 4.886456 6.837766 4.737693 6.216307 3.562072 6.410368 1.424458 5.882701 0.000000 4.247503 5.572149 1.945119 9.905031 4.231183 11.010111 3.228952 8.660949 2.493189 6.922167 5.524086 5.849290 4.655212 6.931049 3.235796 7.530108 1.423869 7.615049 2.419746 7.224738 0.000000 6.026398 4.241701 10.325937 1.947087 9.687128 4.231564 7.548372 3.243032 7.825555 2.493675 6.938011 5.525103 7.918415 4.669143 7.635551 3.244607 7.890275 1.422495 7.183965 2.424008 8.951636 0.000000 2.897441 5.146959 4.769867 8.489963 2.911791 9.600676 4.909152 8.228368 3.783414 6.047537 6.309556 6.236511 6.110118 6.759789 4.800492 7.037601 2.488828 6.516972 1.406955 6.230106 2.828468 7.623127 0.000000 6.565578 2.901434 9.544710 4.769702 8.515983 2.914104 6.960149 4.954166 7.799354 3.777586 7.686535 6.260898 8.171263 6.084626 7.485725 4.804895 7.553557 2.485828 6.968911 1.408104 8.234546 2.826694 7.105571 0.000000 4.771630 5.913614 2.883383 10.376230 2.913510 10.957543 4.371955 9.475115 3.787622 7.540195 6.787940 6.952911 6.013867 7.920146 4.550723 8.343463 2.479307 8.037735 2.806840 7.504102 1.410631 9.313497 2.461049 8.341966 0.000000 7.139775 4.771380 11.216133 2.883774 10.137687 2.914338 8.482894 4.397326 8.934494 3.787692 8.224709 6.772473 9.104934 6.024748 8.717375 4.561213 8.870797 2.478471 8.125713 2.813488 9.815004 1.410696 8.387095 2.461643 10.035388 0.000000 4.216304 5.704132 4.204374 9.715021 1.953026 10.267388 5.075224 9.263257 4.266693 7.137634 7.101086 7.099064 6.612491 7.826316 5.174982 8.107878 2.844686 7.525635 2.412584 7.031934 2.426674 8.689638 1.410001 7.796372 1.408567 9.355048 0.000000 7.352613 4.217737 10.844672 4.203699 9.583315 1.955995 8.206044 5.112918 8.901067 4.262171 8.528414 7.062516 9.193616 6.604029 8.629996 5.181834 8.702040 2.840918 8.011146 2.415706 9.476060 2.424436 8.138307 1.409406 9.580361 1.408337 8.935465 0.000000 3.613481 5.763953 5.899352 7.051894 8.627631 10.642475 3.960174 5.183085 2.866168 4.541718 1.110527 2.180848 2.201810 2.745720 2.867204 4.158695 4.073618 5.918871 4.433259 6.507601 5.338936 6.996376 5.825290 7.914518 6.550013 8.327489 6.732867 8.706310 0.000000 5.287752 6.360342 6.697613 7.505911 10.097705 11.109621 4.393500 4.991650 4.090319 5.127667 1.106882 2.187129 2.178891 2.887781 3.503504 4.309305 5.429051 6.463876 5.993086 7.067406 6.529382 7.487549 7.385145 8.443608 7.829388 8.797830 8.180086 9.198398 1.773270 0.000000 5.260399 4.363513 6.822463 6.257897 9.573831 8.949215 3.658427 3.336293 4.420576 3.574850 2.182683 1.106848 2.863987 2.185156 3.452892 2.811012 5.420377 4.635343 5.831185 5.020459 6.430478 5.753262 7.049349 6.307830 7.545945 6.903180 7.798039 7.119119 3.094003 2.494918 0.000000 3.618744 3.301057 5.825102 5.890929 7.890208 8.378341 2.842496 3.757093 3.176203 2.791420 2.173991 1.106763 2.731899 2.189163 2.581666 2.737311 3.917092 3.915934 4.131541 4.185891 5.035500 5.212196 5.312504 5.562647 6.038093 6.378846 6.135687 6.501862 2.589396 3.090243 1.766367 0.000000 5.262839 6.616063 4.510918 9.266825 8.876172 12.094095 3.215210 6.921126 2.714953 6.421519 2.197294 3.528314 1.107212 4.767579 2.176530 6.044380 4.105596 7.654348 5.151780 7.885696 4.834041 8.902215 6.492825 9.228846 6.237854 10.122117 6.929880 10.245127 2.523307 2.506762 3.861310 3.758281 0.000000 5.725582 5.667364 4.960345 8.723629 9.184575 11.063374 2.556124 6.005099 3.364765 5.783732 2.192654 2.838250 1.102754 4.314390 2.126562 5.316639 4.609161 6.868464 5.607564 6.967631 5.267845 8.142074 6.889642 8.240631 6.601255 9.262838 7.290265 9.284425 3.110562 2.511701 2.683950 3.069402 1.787332 0.000000 3.569006 5.075350 7.702863 4.619237 9.104324 8.844239 5.222360 3.244153 4.561459 2.652986 2.772792 2.188948 4.191446 1.108803 4.531434 2.176404 5.324919 4.058459 5.087772 5.052037 6.700222 4.849475 6.254181 6.407808 7.637308 6.246524 7.426199 6.890959 2.473600 3.184216 3.098819 2.582694 4.854523 4.786035 0.000000 5.266038 5.708167 8.521560 4.967554 10.587739 9.218068 5.703377 2.583556 5.561735 3.356443 2.888551 2.196835 4.353572 1.102845 5.116559 2.138064 6.547892 4.617539 6.569627 5.619626 7.830537 5.282752 7.793189 6.909476 8.890243 6.625568 8.854272 7.314660 3.138908 2.759283 2.506309 3.102970 5.041996 4.594713 1.788768 0.000000 2.994578 5.783842 3.934299 8.377589 6.759126 11.136658 3.223892 6.876823 1.023293 5.582061 2.861987 3.731590 2.561826 4.614124 2.092286 5.715343 2.102206 6.755472 2.814453 6.973560 3.259095 7.987302 4.169966 8.297182 4.488252 9.183867 4.828663 9.298139 2.313778 3.744034 4.578242 3.435141 2.568139 3.620848 4.220608 5.288205 0.000000 3.104024 2.927999 7.313308 3.971237 7.610687 6.745307 4.719415 3.225697 4.590631 1.024994 4.072546 2.910141 4.939199 2.537921 4.551755 2.088709 4.785333 2.095924 4.246601 2.778593 5.987007 3.269603 5.059490 4.139330 6.594748 4.491292 6.176765 4.812786 3.990159 4.876712 3.587432 2.340518 5.850814 5.402646 2.457694 3.593454 4.718784 0.000000 2.986419 5.391296 5.860919 8.143135 3.025665 9.238760 5.802396 8.316583 4.657408 6.039825 6.901674 6.705129 6.901073 7.002693 5.671242 7.143555 3.473908 6.386794 2.179360 6.163058 3.920141 7.343310 1.091707 6.940023 3.452593 8.040363 2.185506 7.841987 6.344387 7.959796 7.561970 5.796727 7.323752 7.702954 6.412429 8.046380 4.922591 5.091501 0.000000 7.064609 2.994373 9.447581 5.860920 8.271851 3.027831 7.025116 5.851736 8.052752 4.650900 8.217302 6.839717 8.517265 6.866112 7.704269 5.674332 7.695019 3.471188 7.180265 2.178046 8.197737 3.918543 7.190411 1.091873 8.192059 3.453168 7.696959 2.185370 8.492738 9.022005 6.827918 6.052219 9.573262 8.529250 7.215401 7.723386 8.658033 4.884317 7.077916 0.000000 5.863572 6.649185 2.967174 11.377873 3.023438 11.616859 4.992764 10.412032 4.666727 8.515227 7.668619 7.861126 6.755424 8.905414 5.300368 9.312747 3.464129 8.950995 3.898798 8.313298 2.176029 10.235464 3.450832 9.063528 1.091987 10.889583 2.181054 10.340024 7.495643 8.684179 8.375731 6.948837 6.924373 7.249176 8.672888 9.862522 5.396983 7.595947 4.356778 8.806288 0.000000 7.986689 5.863263 12.275431 2.967718 11.036949 3.023994 9.541174 5.011435 9.923859 4.667950 9.097551 7.659276 10.059062 6.777150 9.733094 5.312311 9.873352 3.463565 9.077757 3.905350 10.847292 2.176861 9.313873 3.451518 11.050999 1.091897 10.317988 2.181690 9.168153 9.608264 7.788026 7.344243 11.060532 10.224346 6.963503 7.276318 10.119738 5.407371 8.896743 4.357468 11.915046 0.000000 C18H14Br6N2O2 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 0 755.6288000000008 AuxInfo=1/0/N:11,12,13,14,23,25,24,26,27,28,19,21,20,22,15,16,17,18,5,6,1,3,2,4,9,10,7,8/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1/rA:42BrBrBrBrBrBrO1O1NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s7s9s13;s8s10s14;s9;s10;s1s17;s2s18;s3s17;s4s18;s19;s20;s21;s22;s5s23s25;s6s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0908735 0.0365902 0.0314341 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= 18145 NPrTT= 88111 LenC2= 15679 LenP2D= 47461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 314 RedAO= T EigKep= 5.57D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 311 311 311 311 311 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1032.81633015732 -1031.73086395632 1.085466200998 -1032.68778932830 -0.956925371979 -1033.17181970656 -0.484030378254 -1033.27416521839 -0.102345511832 -1033.28669407221 -0.012528853822 -1033.29345764048 -0.006763568268 -1033.29420365759 -0.000746017108 -1033.29427912293 -0.000075465340 -1033.29428475127 -0.000005628342 -1033.29428567149 -0.000000920220 -1033.29428586604 -0.000000194547 -1033.29428589647 -0.000000030436 -1033.29428590038 -0.000000003906 -1033.29428590090 -0.000000000517 -1033.29428590102 -0.000000000124 -1033.29428590109 -0.000000000074 -1033.29428590 17 9.752230499845e+02 -6.861547372487e+03 2.609316874396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318694 IEndB= 318694 NGot= 402653184 MDV= 402450041 LenX= 402450041 LenY= 402351004 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652446 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= 750000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 6.56D+02 9.61D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.50D+02 2.21D+00. 126 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.49D+00 1.27D-01. 126 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 2.01D-03 4.29D-03. 112 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 4.31D-07 4.95D-05. 20 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 7.24D-11 7.81D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.94D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 639 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.692 7.675 367.361 59.725 -11.774 239.671 566.908 0.708 640.410 128.718 -45.133 462.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10946.200S 2017-07-29T04:28:34.000+02:00 -18.75708 -18.74545 -14.06141 -14.04776 -10.02559 -10.01433 -10.00649 -10.00303 -10.00105 -9.99993 -9.99001 -9.98872 -9.98835 -9.98742 -9.96040 -9.95742 -9.94650 -9.94510 -9.92651 -9.92579 -9.91898 -9.91517 -0.97298 -0.96091 -0.89177 -0.87913 -0.84035 -0.82707 -0.80226 -0.79160 -0.78554 -0.77974 -0.75796 -0.75404 -0.74235 -0.71855 -0.70569 -0.69876 -0.69172 -0.68101 -0.63123 -0.59520 -0.58991 -0.57977 -0.57446 -0.56019 -0.54668 -0.53905 -0.52722 -0.51341 -0.48127 -0.46763 -0.46393 -0.45138 -0.44750 -0.43587 -0.42987 -0.42737 -0.41980 -0.41466 -0.41450 -0.40620 -0.39525 -0.38859 -0.38328 -0.37627 -0.37000 -0.36709 -0.36416 -0.36016 -0.35449 -0.35039 -0.34454 -0.33816 -0.32949 -0.32298 -0.32160 -0.31637 -0.31165 -0.30843 -0.30746 -0.29551 -0.27991 -0.27844 -0.27488 -0.27229 -0.26944 -0.26472 -0.26229 -0.26096 -0.25291 -0.24797 -0.23731 -0.23417 -0.22380 -0.22263 -0.21122 -0.10606 -0.09004 -0.08897 -0.08619 -0.07557 -0.07257 -0.06171 -0.05293 -0.04805 -0.04424 -0.04066 -0.03424 -0.00298 0.01053 0.01709 0.02079 0.02916 0.02995 0.03381 0.03814 0.04559 0.04648 0.05052 0.05257 0.05352 0.05443 0.05564 0.05915 0.06507 0.06751 0.06877 0.07646 0.07882 0.08923 0.09828 0.10821 0.11102 0.11351 0.12149 0.13210 0.13534 0.13739 0.14215 0.15023 0.15170 0.15574 0.15980 0.16481 0.16944 0.17053 0.18277 0.19356 0.19828 0.20130 0.20663 0.21123 0.22171 0.22360 0.23131 0.23330 0.23801 0.24366 0.24950 0.26149 0.27831 0.28620 0.29001 0.29604 0.29872 0.30134 0.30996 0.31091 0.31438 0.31740 0.32423 0.32918 0.33070 0.33486 0.33883 0.34289 0.34912 0.35038 0.35107 0.35549 0.35815 0.36187 0.36507 0.37151 0.37315 0.37468 0.37974 0.38309 0.38486 0.38906 0.39038 0.39267 0.39637 0.39708 0.39951 0.40187 0.40982 0.41390 0.41514 0.42090 0.42596 0.43138 0.43728 0.44014 0.44867 0.45113 0.45763 0.45985 0.46343 0.46897 0.47062 0.47587 0.48106 0.48536 0.49430 0.49663 0.50322 0.51040 0.51718 0.52284 0.52832 0.53446 0.53964 0.54625 0.56071 0.56593 0.57704 0.58320 0.60105 0.60213 0.62550 0.64702 0.67317 0.68925 0.69341 0.70594 0.71459 0.72869 0.74375 0.75075 0.75547 0.76700 0.77188 0.77677 0.80342 0.80556 0.82913 0.83649 0.84878 0.85728 0.88453 0.90448 0.92129 0.92928 0.94301 0.95599 0.95989 0.96533 0.96987 0.97865 0.98550 0.99522 1.02691 1.04129 1.05646 1.06483 1.07054 1.08517 1.09119 1.09727 1.13485 1.15658 1.16412 1.22273 1.23055 1.25528 1.30306 1.32987 1.33736 1.34737 1.43907 1.47725 1.49347 1.68606 1.73351 6.89563 6.99286 8.11033 8.22001 8.41502 8.42786 22.24403 22.26015 22.40499 22.47001 22.48271 22.49298 22.53337 22.54680 22.55439 22.60626 22.61376 22.62343 22.63644 22.64665 22.64955 22.66558 22.73861 22.75218 31.49732 31.51341 41.55264 41.56412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Br Br Br Br Br Br O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.018417 0.062000 0.070211 0.055662 0.058465 0.044649 -0.208172 -0.203179 -0.475284 -0.481628 -0.388569 -0.359791 -0.540575 -0.526028 0.199063 0.187176 0.677116 0.696600 -0.358842 -0.384416 -0.328627 -0.332004 -0.151620 -0.145601 -0.155739 -0.157878 -0.238121 -0.238803 0.189722 0.233188 0.237016 0.225107 0.238156 0.251871 0.219361 0.247972 0.324683 0.326054 0.280230 0.276841 0.279101 0.276216 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 Br Br Br Br Br Br O O N N C C C C C C C C C C C C C C C C C C 0.018417 0.062000 0.070211 0.055662 0.058465 0.044649 -0.208172 -0.203179 -0.150601 -0.155574 0.034342 0.102332 -0.050548 -0.058695 0.199063 0.187176 0.677116 0.696600 -0.358842 -0.384416 -0.328627 -0.332004 0.128611 0.131239 0.123362 0.118338 -0.238121 -0.238803 0.00000 -1.78273332e+00 -3.95768408e-01 1.45255789e+00 3.52692331e+02 7.67539186e+00 3.67360509e+02 5.97245782e+01 -1.17744374e+01 2.39670730e+02 -3.9679 -2.4340 -0.0007 -0.0006 -0.0005 2.8234 6.1416 8.9291 10.0212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9586 8.7503 9.9818 19.6751 22.0422 34.7226 41.3417 50.9802 53.7629 71.0691 96.0142 96.7639 106.0253 111.3726 111.7225 116.1413 124.8254 130.4165 146.7849 155.9769 177.4977 178.1128 188.0960 212.7008 220.4770 221.1945 248.6478 252.3257 296.1202 314.2176 338.1350 340.3747 351.0695 353.7038 384.4832 403.9184 422.4777 487.7674 500.0683 502.1548 508.1494 516.3117 539.5283 555.5567 563.7126 571.7827 589.4167 658.4306 665.5730 692.5931 701.8069 705.5626 707.8410 717.1370 735.5428 750.7194 831.0753 841.8183 860.7116 865.0164 865.6525 876.5704 879.8363 889.2114 913.3553 929.0012 993.4452 1028.7823 1035.8173 1038.8441 1046.6406 1065.2428 1096.5563 1097.5188 1112.4921 1166.3013 1183.8906 1183.9766 1214.2552 1224.5401 1254.0793 1262.1414 1266.4584 1270.5107 1301.2401 1314.3403 1326.7309 1330.8566 1332.8977 1358.7589 1359.3885 1372.4108 1429.4548 1430.1650 1444.7306 1451.0309 1460.1220 1462.2961 1468.3105 1483.3284 1537.2663 1539.9227 1565.2512 1566.4221 1634.1073 1644.5530 2963.1111 2980.2712 2994.0465 3001.2726 3024.9602 3051.6464 3085.0494 3088.7364 3186.1377 3186.5955 3188.1468 3189.4690 3487.9485 3518.2621 28.3375 32.7425 31.2847 27.7918 21.1097 18.6025 7.9684 8.6815 7.0229 8.0823 4.2296 6.3260 6.3046 34.9074 26.3964 8.7316 11.5457 10.0776 8.1232 6.4433 4.6210 4.6165 3.2300 4.4210 65.6310 41.3580 5.6799 5.7741 4.2229 6.5884 7.0605 7.1884 7.3016 6.9004 3.7206 3.6870 4.3555 1.4565 4.0602 4.2501 3.7995 4.7779 2.4927 4.1881 3.9653 2.1778 3.9642 4.0640 5.2027 3.4203 6.2244 8.5077 8.6262 3.8882 3.5409 1.8071 2.5423 4.5184 3.0589 1.4461 1.4488 1.3768 1.3893 2.5874 2.9120 5.4881 2.6794 2.9623 3.6532 4.2201 2.8163 2.0935 2.5338 2.4439 1.6345 1.5789 1.6625 1.6534 1.8721 2.2812 1.5933 2.1159 1.9397 1.3407 1.1789 1.2567 1.8933 3.8125 2.0803 4.5153 4.5849 1.3918 2.5619 2.7884 2.1200 1.8019 1.1561 1.2003 1.0914 1.1030 7.4454 7.1868 8.2450 8.4972 7.1537 7.0747 1.0640 1.0651 1.0608 1.0650 1.0947 1.1008 1.0985 1.0990 1.0931 1.0932 1.0939 1.0939 1.0770 1.0765 0.0006 0.0015 0.0018 0.0063 0.0060 0.0132 0.0080 0.0133 0.0120 0.0241 0.0230 0.0349 0.0418 0.2551 0.1941 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