Gaussian 09 GINC-KIMIK2029 CBGUSER 000207060 EM64L-G09RevD.01 9-Nov-2017 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 476.03359999999975 0 1 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41BrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21634.inp" -scrdir="/scratch/" chk=000207060.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207060 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 79 79 16 16 16 14 14 12 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 78.9183361 78.9183361 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 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 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 22 24 11 41 13 14 13 16 31 14 17 32 10 11 13 10 12 14 28 15 15 29 30 18 19 20 21 22 33 23 34 24 35 25 36 26 26 37 27 27 38 39 40 1.9181 1.917 1.3686 0.9941 1.2197 1.2147 1.405 1.43 1.0293 1.4114 1.4306 1.0248 1.4073 1.407 1.4959 1.3956 1.4093 1.496 1.0996 1.4077 1.3894 1.0957 1.0876 1.4132 1.4067 1.4127 1.4064 1.3919 1.0887 1.3945 1.0968 1.3922 1.0892 1.3948 1.0964 1.3946 1.4003 1.0916 1.3949 1.4 1.0916 1.0891 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 13 16 14 14 17 10 10 11 10 10 12 8 8 9 3 3 8 9 9 15 4 4 6 5 5 7 11 11 12 6 6 18 7 7 20 16 16 22 16 16 23 17 17 24 17 17 25 1 1 18 19 19 26 2 2 20 21 21 27 22 22 23 24 24 25 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 41 16 31 31 17 32 32 11 13 13 12 14 14 9 28 28 8 15 15 15 29 29 6 8 8 7 9 9 12 30 30 18 19 19 20 21 21 22 33 33 23 34 34 24 35 35 25 36 36 18 26 26 26 37 37 20 27 27 27 38 38 23 39 39 25 40 40 112.8947 125.6593 118.7701 115.4892 125.8409 118.5672 115.5816 117.5218 115.8678 126.5646 120.2315 122.1175 117.5928 120.991 118.1341 120.8748 116.9028 120.8542 122.2425 120.1033 119.482 120.4142 122.5595 120.8138 116.5968 122.9499 123.0586 113.9741 118.8977 120.6545 120.4461 116.7707 122.9665 120.2617 116.988 122.6727 120.3391 118.3979 120.9396 120.6625 119.5167 120.3794 120.1039 118.3791 121.0222 120.5986 119.4764 120.443 120.0806 118.6536 119.0249 122.3215 121.0732 119.4409 119.4859 118.6996 119.0282 122.2722 121.0541 119.4418 119.5041 118.429 121.2172 120.3538 118.4791 121.175 120.3459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 16 16 31 31 13 13 31 31 17 17 32 32 14 14 32 32 11 11 13 13 10 10 13 13 10 10 11 11 12 12 14 14 10 10 14 14 10 10 12 12 3 3 8 8 9 9 29 29 6 6 19 19 6 6 18 18 7 7 21 21 7 7 20 20 16 16 33 33 16 16 34 34 17 17 35 35 17 17 36 36 1 1 18 18 19 19 37 37 2 2 20 20 21 21 38 38 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 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 26 26 26 26 27 27 27 27 27 27 27 27 8 15 4 8 4 8 18 19 18 19 5 9 5 9 20 21 20 21 9 28 9 28 3 15 3 15 4 6 4 6 8 28 8 28 15 29 15 29 5 7 5 7 12 30 12 30 11 30 11 30 22 33 22 33 23 34 23 34 24 35 24 35 25 36 25 36 1 26 1 26 26 37 26 37 2 27 2 27 27 38 27 38 23 39 23 39 22 39 22 39 25 40 25 40 24 40 24 40 -177.9319 2.3159 -1.9629 -179.985 -178.5231 3.4547 -177.8727 2.5115 -1.2128 179.1713 2.7253 -178.7475 -176.0508 2.4765 -178.6523 1.4943 0.156 -179.6975 -0.2865 179.6157 177.4163 -2.6816 -179.8642 -0.1157 2.7095 -177.5419 -22.2128 155.8462 155.2506 -26.6904 1.028 -178.8714 178.1844 -1.7151 -1.3721 178.3609 -178.6547 1.0784 -132.6596 48.815 44.5683 -133.9572 179.5114 -0.0239 -0.2273 -179.7627 0.9646 -179.499 -178.766 0.7704 -179.556 0.4217 0.0708 -179.9515 179.5421 -0.5018 -0.0608 179.8953 -179.862 0.0552 -0.0049 179.9123 179.8122 -0.2349 -0.0365 179.9164 179.9983 -0.0354 0.0205 179.9868 0.0141 -179.9789 -179.9422 0.0649 -179.9487 0.0297 0.1338 -179.8879 0.0549 -179.9479 -179.8982 0.099 179.956 -0.0466 -0.0103 179.9871 0.0213 -179.9761 -179.9858 0.0168 179.9661 -0.059 -0.0122 179.9628 -0.0309 179.994 179.972 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 17766 NPrTT= 90679 LenC2= 13701 LenP2D= 41900. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 300 RedAO= T EigKep= 5.01D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00513 0.01111 0.01302 0.01419 0.01451 0.01456 0.01550 0.01619 0.01760 0.01773 0.01797 0.01868 0.01938 0.01995 0.02010 0.02027 0.02052 0.02057 0.02062 0.02083 0.02096 0.02104 0.02107 0.02115 0.02119 0.02123 0.02126 0.02136 0.02141 0.02156 0.02167 0.02168 0.02192 0.02271 0.03299 0.04598 0.04991 0.15410 0.15610 0.15929 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16015 0.16062 0.16083 0.16189 0.17418 0.17913 0.21939 0.22000 0.22459 0.22594 0.23081 0.23434 0.23493 0.23538 0.23647 0.23864 0.24207 0.24608 0.24941 0.24997 0.25000 0.25049 0.25263 0.25580 0.26390 0.31388 0.32488 0.33571 0.33739 0.34077 0.34224 0.34626 0.34632 0.34850 0.34912 0.34937 0.35026 0.35070 0.35174 0.37461 0.39730 0.40724 0.40930 0.41130 0.41293 0.41587 0.42008 0.42768 0.43472 0.43617 0.43775 0.44280 0.44542 0.44583 0.44921 0.45368 0.45683 0.46070 0.46321 0.46734 0.46789 0.48475 0.48524 0.48799 0.50204 0.52831 0.72719 0.85407 0.96901 RFO step: Lambda=-1.66785921D-07. 1 2 3 0.00134985 0.00000114 0.00000000 0.00000040 0.00000016 0.00000016 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 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 3.71806 3.71539 2.66525 1.86663 2.40666 2.40189 2.62332 2.68154 1.94787 2.63451 2.68717 1.93080 2.67635 2.68948 2.86383 2.66839 2.68315 2.85221 2.07372 2.67289 2.65129 2.06781 2.07389 2.69163 2.68673 2.68999 2.68569 2.65294 2.06932 2.66510 2.06093 2.65412 2.07064 2.66499 2.06072 2.66395 2.67303 2.06972 2.66390 2.67252 2.06966 2.06536 2.06538 1.95667 2.23318 2.01211 2.03788 2.23956 2.03912 2.00450 2.04939 2.01531 2.21849 2.06703 2.18372 2.03243 2.13877 1.98294 2.16146 2.06906 2.10159 2.11254 2.10369 2.06012 2.11938 2.16223 2.09242 2.02854 2.15125 2.10784 2.02409 2.09495 2.09413 2.09411 2.03091 2.16288 2.08939 2.03615 2.15545 2.09158 2.08253 2.10012 2.10053 2.08035 2.08284 2.12000 2.08142 2.10395 2.09782 2.07921 2.08397 2.12001 2.06936 2.08236 2.13147 2.12739 2.07926 2.07653 2.07013 2.08218 2.13088 2.12737 2.07870 2.07712 2.05524 2.11236 2.11558 2.05592 2.11138 2.11589 3.13621 -0.00443 -0.00683 3.13319 3.14008 -0.00308 -3.13831 0.00139 -0.00211 3.13759 0.01427 -3.13020 -3.12389 0.01482 3.13417 -0.00673 -0.01080 3.13149 -0.00191 3.13327 3.13953 -0.00848 -3.14061 0.00003 0.00116 -3.14138 -0.00237 3.14073 3.13904 -0.00104 0.00318 -3.13133 3.13931 0.00480 -0.00259 3.13664 -3.13919 0.00004 -3.08791 0.05648 0.04831 -3.09048 3.14111 -0.00058 0.00049 -3.14120 0.00082 -3.14068 -3.13832 0.00336 3.13828 -0.00300 -0.00150 3.14040 -3.13770 0.00396 0.00194 -3.13959 3.14152 -0.00155 -0.00074 3.13938 -3.14144 0.00090 0.00087 -3.13998 -3.14142 -0.00002 -0.00014 3.14126 -0.00089 3.14081 3.14064 -0.00085 3.14036 -0.00005 0.00023 -3.14017 -0.00022 3.14127 3.14061 -0.00109 -3.14073 0.00043 0.00106 -3.14097 -0.00060 3.14143 3.14089 -0.00026 -3.13971 0.00207 0.00068 -3.14072 -0.00054 3.14086 3.14115 -0.00064 0.00000 -0.00001 -0.00005 -0.00001 -0.00010 -0.00009 0.00004 -0.00004 -0.00002 0.00007 0.00001 -0.00001 0.00000 0.00003 0.00005 -0.00001 0.00004 0.00003 -0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00007 0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00005 0.00003 -0.00007 0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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0.00004 0.00005 -0.00015 0.00010 -0.00002 0.00020 -0.00018 0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00004 0.00013 -0.00017 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00061 0.00072 0.00037 0.00037 -0.00003 -0.00003 -0.00005 -0.00010 0.00036 0.00030 0.00052 0.00023 0.00070 0.00041 0.00063 0.00068 0.00045 0.00050 -0.00003 -0.00040 0.00019 -0.00018 -0.00008 -0.00019 -0.00032 -0.00043 0.00016 0.00015 0.00039 0.00039 0.00021 0.00062 0.00001 0.00041 -0.00018 -0.00029 0.00001 -0.00010 0.00259 0.00287 0.00239 0.00267 0.00011 0.00017 0.00022 0.00029 -0.00003 -0.00010 0.00008 0.00002 0.00003 0.00005 0.00008 0.00010 -0.00001 -0.00003 -0.00007 -0.00009 0.00009 0.00005 0.00004 0.00000 -0.00015 -0.00026 -0.00010 -0.00021 -0.00004 -0.00005 -0.00006 -0.00007 0.00002 -0.00001 0.00004 0.00001 0.00008 0.00003 0.00011 0.00007 0.00008 0.00006 0.00019 0.00017 -0.00001 0.00004 0.00000 0.00005 0.00001 -0.00003 0.00004 -0.00001 -0.00009 -0.00011 -0.00005 -0.00007 -0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00004 -0.00009 0.00000 -0.00010 -0.00009 0.00003 -0.00007 -0.00002 0.00009 0.00007 -0.00002 0.00000 -0.00001 0.00007 -0.00002 0.00005 0.00006 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00022 0.00014 0.00008 0.00022 -0.00010 -0.00013 0.00008 -0.00005 -0.00003 -0.00003 0.00007 -0.00004 -0.00001 0.00000 0.00001 0.00003 0.00007 -0.00010 0.00000 -0.00001 0.00000 -0.00008 0.00016 -0.00008 0.00017 -0.00001 -0.00015 0.00006 -0.00007 0.00001 0.00010 -0.00015 0.00005 -0.00015 0.00019 -0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00006 -0.00003 0.00006 -0.00001 -0.00004 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00106 0.00125 0.00011 0.00027 0.00049 0.00065 0.00010 0.00027 -0.00028 -0.00010 -0.00129 -0.00095 -0.00164 -0.00130 0.00155 0.00153 0.00190 0.00188 0.00012 0.00070 -0.00007 0.00051 0.00016 -0.00003 0.00037 0.00018 -0.00024 -0.00039 -0.00045 -0.00060 -0.00011 -0.00075 0.00003 -0.00060 0.00001 0.00031 -0.00012 0.00018 -0.00396 -0.00429 -0.00381 -0.00415 -0.00026 -0.00006 -0.00007 0.00013 0.00008 -0.00012 -0.00024 -0.00044 0.00018 0.00022 0.00001 0.00005 -0.00021 -0.00025 -0.00003 -0.00007 0.00009 0.00031 0.00011 0.00033 -0.00001 -0.00009 -0.00004 -0.00011 -0.00006 0.00002 -0.00009 -0.00001 0.00001 0.00004 0.00006 0.00008 -0.00006 -0.00009 -0.00028 -0.00030 -0.00007 0.00002 0.00001 0.00009 0.00004 0.00002 -0.00004 -0.00006 0.00002 0.00005 -0.00001 0.00002 -0.00004 -0.00006 -0.00001 -0.00003 0.00009 0.00012 0.00001 0.00003 -0.00003 -0.00004 -0.00008 -0.00001 -0.00013 -0.00013 0.00010 -0.00004 -0.00006 0.00016 0.00009 -0.00001 0.00001 0.00003 0.00004 -0.00003 0.00005 0.00004 -0.00001 0.00005 -0.00003 0.00002 0.00004 -0.00002 -0.00004 0.00000 0.00001 0.00004 0.00002 0.00004 0.00001 0.00003 0.00003 0.00005 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00019 0.00016 0.00004 0.00017 -0.00010 -0.00008 0.00006 -0.00007 0.00001 0.00003 -0.00009 0.00006 -0.00003 0.00020 -0.00017 0.00004 0.00005 -0.00009 -0.00003 0.00004 0.00000 -0.00008 0.00019 -0.00011 0.00021 0.00012 -0.00032 0.00006 -0.00007 0.00001 0.00007 -0.00014 0.00006 -0.00014 0.00015 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00005 -0.00002 0.00005 0.00000 -0.00005 -0.00002 0.00004 -0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00004 -0.00001 -0.00002 0.00007 -0.00005 0.00001 0.00004 -0.00005 0.00004 0.00001 -0.00005 0.00002 0.00003 -0.00006 0.00167 0.00197 0.00048 0.00064 0.00045 0.00062 0.00005 0.00017 0.00008 0.00020 -0.00077 -0.00072 -0.00095 -0.00089 0.00218 0.00221 0.00236 0.00238 0.00010 0.00030 0.00012 0.00032 0.00008 -0.00022 0.00006 -0.00025 -0.00008 -0.00024 -0.00006 -0.00022 0.00010 -0.00013 0.00004 -0.00019 -0.00017 0.00002 -0.00012 0.00007 -0.00137 -0.00142 -0.00143 -0.00148 -0.00015 0.00011 0.00016 0.00042 0.00004 -0.00022 -0.00015 -0.00042 0.00021 0.00027 0.00009 0.00015 -0.00022 -0.00028 -0.00010 -0.00016 0.00018 0.00035 0.00015 0.00033 -0.00016 -0.00035 -0.00013 -0.00032 -0.00010 -0.00003 -0.00015 -0.00008 0.00003 0.00004 0.00009 0.00010 0.00001 -0.00005 -0.00016 -0.00023 0.00001 0.00007 0.00020 0.00027 0.00003 0.00006 -0.00004 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00013 -0.00017 -0.00006 -0.00010 0.00008 0.00012 0.00002 0.00006 3.71803 3.71535 2.66517 1.86662 2.40653 2.40176 2.62341 2.68150 1.94781 2.63467 2.68726 1.93078 2.67636 2.68951 2.86388 2.66836 2.68320 2.85225 2.07371 2.67294 2.65125 2.06784 2.07392 2.69161 2.68669 2.68999 2.68570 2.65298 2.06934 2.66514 2.06094 2.65415 2.07067 2.66503 2.06069 2.66398 2.67304 2.06971 2.66389 2.67253 2.06966 2.06538 2.06540 1.95666 2.23299 2.01227 2.03792 2.23973 2.03903 2.00443 2.04945 2.01523 2.21850 2.06706 2.18363 2.03248 2.13874 1.98314 2.16129 2.06911 2.10163 2.11245 2.10365 2.06015 2.11938 2.16215 2.09261 2.02843 2.15145 2.10796 2.02377 2.09501 2.09406 2.09412 2.03099 2.16275 2.08945 2.03602 2.15560 2.09157 2.08252 2.10017 2.10050 2.08032 2.08289 2.11998 2.08147 2.10395 2.09776 2.07918 2.08400 2.12000 2.06938 2.08238 2.13143 2.12737 2.07930 2.07652 2.07011 2.08224 2.13083 2.12738 2.07873 2.07707 2.05528 2.11237 2.11553 2.05594 2.11142 2.11583 3.13788 -0.00246 -0.00635 3.13383 3.14054 -0.00246 -3.13826 0.00156 -0.00203 3.13779 0.01350 -3.13092 -3.12484 0.01393 3.13635 -0.00452 -0.00844 3.13387 -0.00181 3.13357 3.13964 -0.00816 -3.14053 -0.00019 0.00122 3.14156 -0.00245 3.14049 3.13898 -0.00126 0.00328 -3.13146 3.13935 0.00461 -0.00276 3.13666 -3.13930 0.00011 -3.08928 0.05506 0.04688 -3.09196 3.14095 -0.00047 0.00064 -3.14078 0.00087 -3.14090 -3.13847 0.00295 3.13849 -0.00274 -0.00141 3.14055 -3.13792 0.00368 0.00185 -3.13975 -3.14149 -0.00119 -0.00059 3.13971 3.14159 0.00056 0.00073 -3.14030 -3.14151 -0.00005 -0.00029 3.14118 -0.00086 3.14084 3.14073 -0.00075 3.14037 -0.00010 0.00007 -3.14040 -0.00021 3.14135 3.14081 -0.00082 -3.14069 0.00048 0.00102 -3.14098 -0.00056 3.14144 3.14092 -0.00026 -3.13985 0.00190 0.00062 -3.14082 -0.00046 3.14098 3.14117 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.004929 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.566410e-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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 27 22 24 11 41 13 14 13 16 31 14 17 32 10 11 13 10 12 14 28 15 15 29 30 18 19 20 21 22 33 23 34 24 35 25 36 26 26 37 27 27 38 39 40 1.9675 1.9661 1.4104 0.9878 1.2736 1.271 1.3882 1.419 1.0308 1.3941 1.422 1.0217 1.4163 1.4232 1.5155 1.4121 1.4199 1.5093 1.0974 1.4144 1.403 1.0942 1.0975 1.4243 1.4218 1.4235 1.4212 1.4039 1.095 1.4103 1.0906 1.4045 1.0957 1.4102 1.0905 1.4097 1.4145 1.0952 1.4097 1.4142 1.0952 1.0929 1.0929 -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 = 0.0001|-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 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 11 13 13 16 14 14 17 10 10 11 10 10 12 8 8 9 3 3 8 9 9 15 4 4 6 5 5 7 11 11 12 6 6 18 7 7 20 16 16 22 16 16 23 17 17 24 17 17 25 1 1 18 19 19 26 2 2 20 21 21 27 22 22 23 24 24 25 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 41 16 31 31 17 32 32 11 13 13 12 14 14 9 28 28 8 15 15 15 29 29 6 8 8 7 9 9 12 30 30 18 19 19 20 21 21 22 33 33 23 34 34 24 35 35 25 36 36 18 26 26 26 37 37 20 27 27 27 38 38 23 39 39 25 40 40 112.109 127.9518 115.2855 116.762 128.3172 116.8331 114.8495 117.4214 115.4685 127.1101 118.4322 125.1177 116.4494 122.5427 113.6139 123.8423 118.5485 120.4121 121.0394 120.5325 118.036 121.4314 123.8866 119.8867 116.2266 123.2573 120.7705 115.972 120.0316 119.9847 119.9837 116.3629 123.9241 119.713 116.663 123.4985 119.8385 119.3204 120.3282 120.3514 119.1954 119.3378 121.4668 119.2567 120.5472 120.1961 119.1297 119.4026 121.4677 118.5655 119.3104 122.1241 121.8904 119.133 118.9766 118.6098 119.2999 122.0902 121.8895 119.1005 119.01 117.7566 121.0294 121.214 117.7953 120.9733 121.2314 -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 = 0.0001|-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 = -0.0001|-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 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 41 41 16 16 31 31 13 13 31 31 17 17 32 32 14 14 32 32 11 11 13 13 10 10 13 13 10 10 11 11 12 12 14 14 10 10 14 14 10 10 12 12 3 3 8 8 9 9 29 29 6 6 19 19 6 6 18 18 7 7 21 21 7 7 20 20 16 16 33 33 16 16 34 34 17 17 35 35 17 17 36 36 1 1 18 18 19 19 37 37 2 2 20 20 21 21 38 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 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 26 26 26 26 27 27 27 27 27 27 27 8 15 4 8 4 8 18 19 18 19 5 9 5 9 20 21 20 21 9 28 9 28 3 15 3 15 4 6 4 6 8 28 8 28 15 29 15 29 5 7 5 7 12 30 12 30 11 30 11 30 22 33 22 33 23 34 23 34 24 35 24 35 25 36 25 36 1 26 1 26 26 37 26 37 2 27 2 27 27 38 27 38 23 39 23 39 22 39 22 39 25 40 25 40 24 40 24 179.6917 -0.254 -0.3913 179.5185 179.9136 -0.1766 -179.8119 0.0795 -0.1207 179.7707 0.8177 -179.3475 -178.9857 0.8491 179.5747 -0.3856 -0.6186 179.4211 -0.1093 179.523 179.8816 -0.4861 -179.9436 0.0018 0.0667 180.012 -0.1359 179.9504 179.854 -0.0597 0.1824 -179.412 179.8693 0.2749 -0.1484 179.716 -179.8623 0.0021 -176.9244 3.2363 2.768 -177.0712 179.9721 -0.0332 0.0278 -179.9776 0.0471 -179.9475 -179.8126 0.1927 179.8101 -0.1721 -0.0862 179.9316 -179.7767 0.2267 0.1113 -179.8852 -180.0043 -0.0887 -0.0424 179.8731 180.0088 0.0517 0.0496 -179.9075 -179.99 -0.0011 -0.0078 179.9811 -0.051 179.955 179.9454 -0.0486 179.9291 -0.0026 0.0133 -179.9184 -0.0126 179.9816 179.9436 -0.0622 -179.9504 0.0246 0.0608 -179.9642 -0.0343 179.9908 179.9597 -0.0152 -179.8924 0.1187 0.0389 -179.9501 -0.0311 179.9578 179.9747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 476.03359999999975 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41BrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.679182 0.000000 6.813513 11.173641 0.000000 7.069336 8.649439 4.084889 0.000000 12.198726 7.082815 6.356963 6.186270 0.000000 5.272952 10.790264 2.703501 2.303559 7.074642 0.000000 11.843113 5.276110 6.379860 5.075953 2.309247 6.593423 0.000000 7.696256 9.040410 2.365491 2.365372 4.739095 2.468582 4.347730 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10.324356 8.630296 2.851391 11.429419 2.462290 2.469334 11.368219 12.742121 1.409704 1.414509 12.623592 13.856826 0.000000 15.788716 2.926675 10.806666 8.593423 5.337806 10.576956 4.269650 8.567885 6.672384 7.160315 9.422772 7.770603 9.189842 5.285302 9.073755 11.540839 2.849483 12.895387 11.364422 2.462409 2.469030 13.944376 12.573305 1.409675 1.414236 13.829460 0.000000 9.188267 6.813877 4.544361 2.273893 4.164100 3.914202 2.703510 2.110717 2.219011 1.097367 3.384342 3.457079 2.533635 2.909440 3.899783 4.987958 3.977220 6.276872 5.156919 4.347699 5.202778 7.428202 6.532161 5.747783 6.411941 7.571654 6.670181 0.000000 11.146714 9.304126 4.630531 6.106327 2.408287 6.278975 4.017073 3.944417 2.161920 3.415712 3.442151 1.094239 5.453088 2.634801 2.183330 7.695373 5.110479 8.487577 8.511356 6.392539 5.284777 9.877964 9.903780 7.549833 6.660059 10.546499 7.697924 4.361532 0.000000 9.231330 11.152715 2.690025 5.871712 4.840016 5.078961 5.872290 3.461406 3.445020 3.902580 2.180957 2.170665 4.806397 4.661196 1.097454 6.438366 7.181149 6.868424 7.564426 8.284202 7.623641 8.265913 8.847963 9.577572 9.027678 9.185151 9.939719 4.996957 2.522136 0.000000 5.252164 11.082011 1.802767 3.225098 7.346711 1.030767 6.860518 2.534502 4.951465 3.935615 2.519042 4.919379 2.052303 6.410631 3.901317 2.096022 8.247763 2.540684 3.402161 8.728634 9.307080 3.940982 4.538651 10.128268 10.627013 4.783166 11.023925 4.382175 5.953584 4.402237 0.000000 11.104117 5.229557 6.200906 4.035292 3.226939 5.839792 1.021733 3.856209 2.555434 2.489743 4.885446 3.961506 4.458818 2.067235 4.929877 6.884693 2.070532 8.195401 6.920428 2.513944 3.377683 9.318695 8.245854 3.914591 4.511788 9.374752 4.754996 1.928806 4.485296 5.973133 6.272550 0.000000 3.001923 13.000530 3.610002 4.883786 9.641255 2.627741 9.098765 4.818258 7.249270 6.198930 4.712198 7.150131 4.013193 8.704980 6.009503 2.191582 10.462398 1.095037 3.456221 10.833330 11.569290 2.173378 3.910691 12.216858 12.867508 3.449848 13.190948 6.521299 8.144981 6.281925 2.297828 8.442595 0.000000 5.874509 9.459045 5.396802 2.183843 8.564667 2.757385 7.030967 4.283408 6.332814 4.921359 5.370472 7.090781 2.784814 7.332974 6.687832 2.174905 8.092880 3.445745 1.090597 7.932762 9.451676 3.907092 2.187270 9.168528 10.491977 3.460927 10.393042 4.439040 8.172756 7.550576 3.772048 6.081062 4.353566 0.000000 12.566145 2.999966 8.339266 5.354490 4.889945 7.530479 2.638850 5.922638 4.824289 4.660530 7.085710 6.213862 6.160454 4.030098 7.209591 8.324312 2.193726 9.722549 8.002693 1.095736 3.458283 10.669025 9.163428 2.172864 3.911649 10.451866 3.449601 3.825414 6.629468 8.252938 8.145759 2.280552 10.153314 6.997217 0.000000 14.353922 5.873487 8.485720 7.641162 2.177102 9.045570 2.751507 6.667263 4.278715 5.322459 7.081836 4.946235 7.758772 2.784534 6.344921 10.279649 2.175019 11.461627 10.532360 3.445964 1.090484 12.709830 11.899504 3.907478 2.187129 12.942333 3.460514 5.376176 4.566599 7.016727 9.192320 3.752374 11.484320 9.768855 4.355913 0.000000 5.096417 11.326991 7.301626 4.696787 11.077620 4.665905 9.495710 6.672113 8.831021 7.422191 7.589776 9.516390 5.157331 9.844510 8.971897 3.432842 10.486509 3.910930 2.166224 10.180142 11.871850 3.410761 1.095247 11.321876 12.842314 2.168286 12.617788 6.945385 10.607408 9.730559 5.512687 8.521634 5.005932 2.512956 9.174137 12.242798 0.000000 16.516766 5.095050 10.908661 9.517205 4.689397 11.204464 4.663095 8.935084 6.667897 7.536135 9.498562 7.446046 9.856820 5.159571 8.839184 12.338976 3.431445 13.605027 12.396792 3.911180 2.165789 14.779314 13.700995 3.411078 1.095216 14.856547 2.168379 7.351115 7.071440 9.528790 11.468042 5.486488 13.733774 11.519921 5.006859 2.512296 13.894250 0.000000 3.037871 13.691308 7.595235 6.356536 12.547606 5.360845 11.286204 7.764023 10.168463 8.823006 8.304656 10.555890 6.356374 11.388949 9.715989 3.944329 12.422522 3.451659 3.460787 12.299705 13.753249 2.184078 2.190368 13.523457 14.839343 1.092940 14.759998 8.607661 11.639344 10.252643 5.854043 10.379532 4.349983 4.367811 11.353177 13.983412 2.511614 15.852527 0.000000 16.813662 3.035575 11.899016 9.602899 6.352310 11.629915 5.362361 9.652076 7.762495 8.247036 10.515687 8.843929 10.241823 6.363933 10.157059 12.562684 3.942429 13.929508 12.333547 3.451568 3.460631 14.952021 13.510078 2.183468 2.190312 14.791027 1.092949 7.732274 8.734657 11.010667 12.097268 5.825840 14.249364 11.340241 4.348989 4.367598 13.504033 2.512170 15.700025 0.000000 6.971911 12.084177 0.987777 5.257186 6.705567 3.619840 7.111270 3.278954 4.707587 4.428309 2.003394 3.912302 3.993949 6.177179 2.516680 4.754368 8.521510 4.841368 6.075508 9.380531 9.249082 6.195580 7.189242 10.760844 10.653644 7.269816 11.367706 5.351331 4.642536 2.326126 2.674791 6.886176 4.098460 6.361388 9.087141 8.826671 8.183098 11.301049 8.291007 12.459906 0.000000 0.2261954 0.0338274 0.0294290 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= 282 282 282 282 282 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17766 NPrTT= 90679 LenC2= 13684 LenP2D= 41752. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 300 RedAO= T EigKep= 4.32D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 279 279 279 279 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1130.59686158594 -1130.45133041190 0.145531174036 -1130.87399085574 -0.422660443843 -1130.93609510052 -0.062104244773 -1131.06357048303 -0.127475382515 -1131.06798582831 -0.004415345282 -1131.06908969356 -0.001103865247 -1131.06933844595 -0.000248752393 -1131.06936552983 -0.000027083880 -1131.06936697195 -0.000001442120 -1131.06936717199 -0.000000200037 -1131.06936719363 -0.000000021645 -1131.06936719497 -0.000000001333 -1131.06936719504 -0.000000000072 -1131.06936719514 -0.000000000106 -1131.06936720 15 1.109014043731e+03 -6.761916589710e+03 2.453829983771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292232 IEndB= 292232 NGot= 939524096 MDV= 939338805 LenX= 939338805 LenY= 939248364 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. 2.94687271e-01 1.39241258e+00 -1.29684504e+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 35 35 8 8 8 7 7 6 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 0.016103498 0.002509140 -0.008090571 -0.003423252 0.001307324 0.017796100 0.028814990 0.015885981 -0.011856810 -0.022885519 -0.026117439 0.061966325 -0.037504516 -0.020011803 -0.060647393 0.005320308 -0.002163615 0.002384496 -0.003672539 -0.003942388 0.000619320 -0.004045036 -0.003846454 0.000985922 -0.008456378 -0.000265961 -0.001101782 -0.001142965 -0.003475009 0.008947395 -0.009022663 -0.002964760 -0.000900190 -0.009856278 0.000790928 -0.006403609 0.030344080 0.023113961 -0.057660171 0.031418827 0.019570319 0.060855771 0.001864344 -0.000479168 0.001006325 -0.014864036 0.005542404 -0.012009727 0.016540527 0.006852093 -0.002081535 -0.003802805 0.001014309 -0.001957096 -0.014718239 -0.004163209 0.011431181 0.003855561 0.001637170 -0.001833661 0.000825459 -0.003018144 -0.018539950 -0.000069124 0.000666784 -0.001281723 0.002000250 -0.002765519 0.006450159 0.000656326 0.000589806 0.000629835 -0.005897382 -0.003237267 -0.002451090 0.008241669 -0.004619727 0.009323234 -0.011906969 -0.005551417 0.000772909 0.002004614 0.002271273 -0.001299190 0.000170344 -0.000966382 0.000675222 0.001669798 0.004512401 -0.004254666 -0.005909513 0.001742171 0.004456976 0.000773186 0.000073269 -0.003637932 -0.000070808 0.001619733 -0.003783657 0.004484994 0.001378324 -0.003897657 0.002825440 0.001648617 0.002284958 0.000188972 0.001226148 0.005542001 0.000099056 -0.000895174 0.002024152 -0.001548001 -0.000968320 -0.001210229 0.003166459 -0.000422633 0.000400429 -0.002144803 -0.000629273 0.002196923 -0.000427874 -0.003448493 0.004149005 0.061966325 0.014254530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.08952548753 -1131.09075748062 -0.001231993087 -1131.09076167172 -0.000004191100 -1131.09076191386 -0.000000242139 -1131.09076244681 -0.000000532950 -1131.09076245630 -0.000000009494 -1131.09076245933 -0.000000003029 -1131.09076245971 -0.000000000382 -1131.09076245974 -0.000000000028 -1131.09076245978 -0.000000000038 -1131.09076246 10 1.107918250248e+03 -6.728120897416e+03 2.437435177129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292232 IEndB= 292232 NGot= 939524096 MDV= 939338805 LenX= 939338805 LenY= 939248364 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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.21422 0.78506 1.03052 1.32739 1.30279 0.26116 0.52929 0.49343 0.01229 0.02142 0.02416 1.21440 0.78527 1.37405 1.28035 1.00587 0.54472 0.48930 0.24469 0.02800 0.01859 0.00985 1.13223 0.85956 0.93731 0.90332 1.08706 1.25915 1.12755 0.35570 0.48289 0.36560 1.13250 0.85921 0.96984 0.86801 1.28396 1.03825 1.05896 0.43775 0.35849 0.27801 1.13251 0.85919 0.97132 0.86610 1.18507 1.06133 1.13290 0.33491 0.38830 0.33934 1.15913 0.83106 0.82269 0.76882 0.96662 1.11358 1.04539 0.09803 0.41480 0.26962 1.15912 0.83110 0.82097 0.76246 0.98057 1.12792 1.01551 0.18678 0.41283 0.18743 1.17429 0.81381 0.74530 0.50221 0.91904 0.83321 0.87080 -0.03864 0.16012 -0.04489 1.17432 0.81385 0.74817 0.48954 0.89500 0.82637 0.89624 -0.09782 0.12779 -0.16310 1.17436 0.81384 0.74784 0.62721 0.91365 0.78703 0.91282 0.07572 0.20573 0.14873 1.17447 0.81382 0.77214 0.35634 0.76703 0.83313 0.91927 0.00030 0.13102 -0.02848 1.17441 0.81397 0.75747 0.56934 0.94307 0.76547 0.89205 0.08161 0.18483 0.15286 1.17449 0.81394 0.78420 0.25355 0.86145 0.78002 0.85457 0.12075 0.14435 0.08117 1.17450 0.81394 0.78703 0.24784 0.91063 0.76485 0.81878 0.06543 0.16435 0.12594 1.17431 0.81410 0.74428 0.54871 0.91343 0.83226 0.89612 0.06738 0.24535 0.15877 1.17440 0.81409 0.76771 0.30276 0.84928 0.83075 0.88870 -0.12219 0.11147 -0.11479 1.17440 0.81410 0.76786 0.29885 0.84695 0.82075 0.89974 -0.14842 0.13248 -0.11905 1.17431 0.81404 0.74683 0.55568 0.89425 0.83402 0.90980 0.01769 0.23687 0.22710 1.17435 0.81408 0.75240 0.55521 0.96599 0.79394 0.86626 0.12225 0.20436 0.10150 1.17431 0.81405 0.74627 0.55816 0.92771 0.82483 0.88681 0.19025 0.20172 0.08681 1.17435 0.81409 0.75224 0.55578 0.88797 0.80431 0.93486 0.01400 0.22005 0.19179 1.17454 0.81398 0.75049 0.64815 0.79592 0.83220 0.89366 -0.02821 0.21075 0.06304 1.17442 0.81410 0.75720 0.53139 0.90799 0.78928 0.90431 -0.07372 0.22362 0.16890 1.17454 0.81399 0.75056 0.64771 0.94848 0.80699 0.76649 0.01626 0.21004 0.02302 1.17442 0.81410 0.75726 0.53123 0.93969 0.77730 0.88466 0.10214 0.18897 0.02923 1.17438 0.81412 0.75420 0.52960 0.94080 0.80355 0.87383 0.11139 0.17333 0.05226 1.17438 0.81412 0.75419 0.52886 0.92350 0.80676 0.88809 0.10667 0.19440 0.03487 0.50925 0.24083 0.50678 0.20685 0.51154 0.26051 0.47655 0.12939 0.49721 0.17791 0.51244 0.23973 0.50467 0.18100 0.51166 0.23998 0.50442 0.18087 0.51428 0.25077 0.51427 0.25081 0.51198 0.23458 0.51195 0.23449 0.47341 0.13763 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 Br Br O O O N N C 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 -0.001718 0.004908 -0.510385 -0.284978 -0.270968 -0.489737 -0.484692 0.064735 0.289648 -0.406937 0.260953 -0.335076 0.131516 0.126707 -0.394698 0.497808 0.512346 -0.410603 -0.350343 -0.410915 -0.349437 -0.154508 -0.197495 -0.158081 -0.199000 -0.227460 -0.225836 0.249922 0.286369 0.227949 0.394060 0.324881 0.247837 0.314332 0.248354 0.314716 0.234948 0.234919 0.253442 0.253563 0.388955 0.00000 5.42172048e-01 8.62002242e-01 -1.49981436e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3781 2.1910 -3.8121 4.6078 -190.8027 -176.7214 -161.5756 1.8721 -4.2985 -11.8369 -14.4361 -0.3548 14.7909 1.8721 -4.2985 -11.8369 -307.4738 61.5090 -201.4656 -3.2091 -7.5992 -44.2043 85.7384 54.5673 -74.0923 -58.1968 -26101.9119 -1466.5327 -3783.2911 -1462.4070 1189.8313 -1442.7912 1009.8401 904.1669 792.9884 -4782.2656 -4985.5371 -821.5922 192.2927 270.0856 -466.3381 0 -1131.0907625 6.319E-9 4.097E-5 -10.7328996,-0.2638033,10.9967029,1.3918546,-3.1958545,-8.8004252 C01 [X(C20H14Br2N2O3)] 0.542172 0.8620022 -1.4998144 @ -0.000003451 -0.000002206 -0.000001179 0.000009266 -0.000002019 -0.000008571 -0.000048057 -0.000023538 -0.000023550 0.000065484 0.000052712 -0.000066612 0.000068864 -0.000024401 0.000053760 0.000067033 -0.000002733 -0.000051275 0.000043249 -0.000035274 0.000073841 -0.000037520 0.000027161 -0.000072077 0.000037557 0.000003630 0.000087249 0.000021969 -0.000020358 0.000021711 0.000130667 0.000046001 -0.000006769 0.000048761 0.000008945 -0.000058743 -0.000099617 -0.000090046 0.000168470 -0.000126263 0.000076149 -0.000138237 -0.000095701 -0.000019030 0.000048324 0.000004966 0.000004128 -0.000005141 -0.000025574 0.000012433 0.000005119 -0.000035018 -0.000009829 0.000011026 -0.000056354 0.000002821 -0.000047253 -0.000003480 0.000022546 -0.000024130 0.000037776 -0.000016259 -0.000040668 0.000029273 0.000014847 -0.000014254 0.000019936 -0.000014504 0.000018347 -0.000010151 -0.000024291 0.000034868 -0.000022848 -0.000005440 0.000013174 -0.000013708 -0.000007159 0.000001621 0.000011954 0.000013961 -0.000008703 -0.000016909 -0.000001797 -0.000009639 -0.000012854 0.000013073 -0.000004293 0.000013287 0.000005164 -0.000023013 -0.000001984 0.000005485 0.000030597 -0.000004440 -0.000039266 -0.000026099 0.000006972 0.000019215 -0.000009431 -0.000000794 0.000007221 0.000010543 0.000013925 0.000003266 0.000018864 -0.000005625 0.000006510 0.000013018 0.000006866 -0.000004349 -0.000000612 -0.000006413 -0.000006658 0.000004030 0.000007079 -0.000005093 0.000009053 -0.000013452 -0.000011287 -0.000005258 -0.000004671 0.000020267 0.000021894 476.03359999999975 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41BrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000207060 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H14Br2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 476.03359999999975 0 1 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41BrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22547.inp" -scrdir="/scratch/" chk=000207060-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207060 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 79 79 16 16 16 14 14 12 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 78.9183361 78.9183361 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 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 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000060 0.106673 0.026976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.441287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2051.6767396912 300 694 300 93 93 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 41 41 41 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 0 476.03359999999975 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41BrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.239694 0.000000 6.590383 11.338599 0.000000 7.219650 8.128283 4.279283 0.000000 12.585817 7.219258 6.442114 6.380836 0.000000 5.317511 10.401823 2.677743 2.349568 7.359281 0.000000 11.855250 5.323704 6.537535 4.930549 2.345756 6.546290 0.000000 7.706709 8.918084 2.435836 2.417027 4.899700 2.466411 4.350540 0.000000 10.175309 7.708848 4.242594 4.174945 2.420010 4.940832 2.462641 2.480170 0.000000 9.032875 7.657164 3.713467 2.764596 3.725307 3.723797 2.934580 1.416265 1.412053 0.000000 7.711608 10.081707 1.410391 3.750531 5.063874 2.989680 5.154186 1.423210 2.832221 2.426492 0.000000 10.146732 9.047758 3.731184 5.050011 2.798317 5.197906 3.734203 2.850451 1.419862 2.432911 2.440361 0.000000 6.662480 9.060837 3.011753 1.273550 6.196117 1.388201 5.195183 1.515475 3.813277 2.479591 2.631511 4.360548 0.000000 11.594555 6.674678 5.749286 5.151770 1.271024 6.304911 1.394122 3.892582 1.509322 2.593062 4.339078 2.490604 5.068806 0.000000 9.008425 10.139023 2.451431 4.884756 4.201092 4.401822 4.911251 2.470241 2.451217 2.805127 1.414430 1.403000 3.906973 3.797363 0.000000 4.251472 11.055802 3.897801 2.971610 8.690873 1.419011 7.683945 3.838074 6.283577 4.994405 4.395138 6.611700 2.522624 7.587068 5.809444 0.000000 13.164708 4.249736 7.959174 6.093986 2.973315 7.880165 1.421989 5.755304 3.839002 4.340370 6.573376 5.014800 6.507811 2.534539 6.266809 8.952323 0.000000 2.912644 12.476155 4.184617 4.372044 9.748548 2.416065 8.943345 4.849681 7.329569 6.139651 5.059217 7.440542 3.749845 8.716953 6.438386 1.424348 10.253518 0.000000 4.784003 10.526817 5.166602 2.896669 9.171257 2.507364 7.826909 4.567004 6.841805 5.455964 5.426407 7.417260 3.067407 7.980325 6.814744 1.421755 8.967838 2.461226 0.000000 13.363906 2.912508 8.713442 6.152801 4.373281 8.207666 2.421781 6.362194 4.850820 5.002120 7.385306 6.155396 6.820700 3.762178 7.298925 9.112944 1.423483 10.484360 8.904022 0.000000 14.354043 4.783088 8.803116 7.401181 2.892446 9.040204 2.504525 6.775942 4.563971 5.373038 7.393645 5.478772 7.696613 3.072115 6.840879 10.187248 1.421204 11.443035 10.292827 2.461565 0.000000 1.967515 13.297065 5.578394 5.351420 11.066584 3.707497 10.124690 6.172191 8.648280 7.405129 6.457285 8.823201 4.951965 9.996541 7.840923 2.440907 11.387676 1.403876 2.816539 11.501914 12.628126 0.000000 4.242194 11.526456 6.340203 4.259656 10.576523 3.771055 9.177038 5.961979 8.252048 6.864707 6.749033 8.809593 4.471840 9.378457 8.152811 2.442646 10.271975 2.815683 1.410313 10.114135 11.620621 2.417729 0.000000 14.704577 1.966099 10.109399 7.485726 5.351024 9.589549 3.712426 7.765889 6.173193 6.400534 8.771140 7.423216 8.204761 4.963431 8.623221 10.455273 2.439901 11.840115 10.172341 1.404501 2.817034 12.821795 11.333332 0.000000 15.599091 4.240745 10.190506 8.528023 4.254504 10.303442 3.769855 8.107154 5.959184 6.693928 8.783040 6.887582 8.938108 4.476934 8.251106 11.392218 2.441295 12.686853 11.391193 2.815965 1.410249 13.828191 12.677126 2.417964 0.000000 2.928135 12.893058 6.542405 5.341554 11.472634 4.268179 10.262232 6.673867 9.086598 7.750153 7.217772 9.462973 5.277464 10.324357 8.630296 2.851392 11.429420 2.462291 2.469335 11.368219 12.742121 1.409704 1.414509 12.623592 13.856826 0.000000 15.788715 2.926675 10.806666 8.593424 5.337807 10.576955 4.269650 8.567885 6.672384 7.160316 9.422773 7.770604 9.189841 5.285302 9.073755 11.540838 2.849483 12.895387 11.364422 2.462409 2.469030 13.944376 12.573305 1.409675 1.414237 13.829460 0.000000 9.188267 6.813876 4.544360 2.273893 4.164100 3.914202 2.703510 2.110717 2.219011 1.097367 3.384342 3.457078 2.533635 2.909440 3.899783 4.987958 3.977220 6.276872 5.156918 4.347698 5.202778 7.428202 6.532162 5.747782 6.411941 7.571655 6.670181 0.000000 11.146714 9.304125 4.630531 6.106327 2.408287 6.278975 4.017073 3.944418 2.161920 3.415713 3.442151 1.094240 5.453088 2.634801 2.183331 7.695373 5.110478 8.487578 8.511356 6.392538 5.284777 9.877964 9.903780 7.549832 6.660059 10.546500 7.697924 4.361532 0.000000 9.231329 11.152715 2.690025 5.871712 4.840015 5.078960 5.872290 3.461406 3.445021 3.902580 2.180957 2.170665 4.806397 4.661196 1.097454 6.438366 7.181149 6.868424 7.564426 8.284201 7.623641 8.265912 8.847963 9.577571 9.027678 9.185151 9.939719 4.996957 2.522137 0.000000 5.252164 11.082010 1.802767 3.225098 7.346710 1.030767 6.860517 2.534501 4.951465 3.935615 2.519043 4.919379 2.052304 6.410632 3.901318 2.096022 8.247763 2.540684 3.402161 8.728634 9.307080 3.940981 4.538650 10.128268 10.627013 4.783166 11.023925 4.382175 5.953585 4.402238 0.000000 11.104116 5.229557 6.200906 4.035292 3.226939 5.839791 1.021733 3.856209 2.555433 2.489743 4.885446 3.961506 4.458818 2.067235 4.929877 6.884693 2.070533 8.195401 6.920427 2.513944 3.377683 9.318695 8.245854 3.914590 4.511788 9.374752 4.754996 1.928806 4.485297 5.973133 6.272550 0.000000 3.001923 13.000529 3.610002 4.883785 9.641254 2.627741 9.098765 4.818257 7.249270 6.198929 4.712197 7.150130 4.013193 8.704980 6.009503 2.191582 10.462398 1.095037 3.456222 10.833329 11.569290 2.173378 3.910691 12.216857 12.867507 3.449849 13.190947 6.521299 8.144981 6.281924 2.297828 8.442595 0.000000 5.874510 9.459044 5.396802 2.183843 8.564666 2.757385 7.030967 4.283408 6.332814 4.921359 5.370472 7.090780 2.784814 7.332974 6.687832 2.174905 8.092879 3.445746 1.090597 7.932762 9.451676 3.907093 2.187271 9.168527 10.491976 3.460928 10.393041 4.439040 8.172756 7.550576 3.772048 6.081062 4.353566 0.000000 12.566145 2.999965 8.339266 5.354490 4.889946 7.530478 2.638850 5.922638 4.824289 4.660531 7.085710 6.213862 6.160454 4.030098 7.209592 8.324311 2.193727 9.722549 8.002693 1.095737 3.458283 10.669025 9.163428 2.172863 3.911650 10.451866 3.449601 3.825414 6.629469 8.252939 8.145759 2.280552 10.153314 6.997217 0.000000 14.353922 5.873488 8.485719 7.641162 2.177102 9.045570 2.751507 6.667264 4.278715 5.322459 7.081836 4.946235 7.758771 2.784534 6.344921 10.279649 2.175018 11.461627 10.532359 3.445964 1.090485 12.709830 11.899504 3.907477 2.187129 12.942333 3.460514 5.376176 4.566599 7.016727 9.192320 3.752374 11.484320 9.768855 4.355914 0.000000 5.096417 11.326990 7.301626 4.696787 11.077620 4.665905 9.495709 6.672112 8.831021 7.422191 7.589777 9.516390 5.157332 9.844510 8.971897 3.432842 10.486509 3.910930 2.166224 10.180142 11.871850 3.410761 1.095247 11.321876 12.842313 2.168287 12.617788 6.945385 10.607409 9.730559 5.512687 8.521633 5.005933 2.512956 9.174136 12.242798 0.000000 16.516766 5.095050 10.908661 9.517205 4.689398 11.204464 4.663096 8.935085 6.667897 7.536135 9.498562 7.446046 9.856820 5.159571 8.839184 12.338976 3.431445 13.605028 12.396792 3.911180 2.165789 14.779314 13.700995 3.411079 1.095216 14.856548 2.168380 7.351115 7.071440 9.528790 11.468043 5.486488 13.733774 11.519921 5.006860 2.512296 13.894250 0.000000 3.037872 13.691308 7.595235 6.356536 12.547606 5.360845 11.286203 7.764022 10.168464 8.823006 8.304656 10.555890 6.356375 11.388950 9.715989 3.944329 12.422522 3.451660 3.460787 12.299705 13.753249 2.184079 2.190368 13.523457 14.839343 1.092940 14.759998 8.607662 11.639344 10.252644 5.854043 10.379532 4.349983 4.367811 11.353177 13.983413 2.511615 15.852528 0.000000 16.813662 3.035575 11.899016 9.602900 6.352311 11.629915 5.362361 9.652077 7.762495 8.247037 10.515688 8.843929 10.241824 6.363933 10.157060 12.562684 3.942430 13.929508 12.333547 3.451568 3.460631 14.952021 13.510079 2.183469 2.190313 14.791028 1.092950 7.732274 8.734657 11.010668 12.097268 5.825840 14.249364 11.340241 4.348990 4.367598 13.504033 2.512170 15.700026 0.000000 6.971911 12.084176 0.987777 5.257185 6.705566 3.619840 7.111269 3.278954 4.707587 4.428308 2.003393 3.912302 3.993948 6.177179 2.516680 4.754368 8.521509 4.841368 6.075508 9.380530 9.249082 6.195580 7.189241 10.760843 10.653643 7.269816 11.367706 5.351331 4.642536 2.326125 2.674792 6.886176 4.098460 6.361388 9.087140 8.826671 8.183098 11.301049 8.291008 12.459906 0.000000 C20H14Br2N2O3 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 0 476.03359999999975 AuxInfo=1/0/N:25,23,27,26,21,19,12,15,10,20,18,9,24,22,17,16,8,11,14,13,2,1,7,6,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1/rA:41BrBrOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s3s8;s9;s4s6s8;s5s7s9;s11s12;s6;s7;s16;s16;s17;s17;s1s18;s19;s2s20;s21;s22s23;s24s25;s10;s12;s15;s6;s7;s18;s19;s20;s21;s23;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2261954 0.0338274 0.0294290 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= 17766 NPrTT= 90679 LenC2= 13684 LenP2D= 41752. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 300 RedAO= T EigKep= 4.32D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 279 279 279 279 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1130.62849206767 -1130.38828047371 0.240211593952 -1130.89543523047 -0.507154756756 -1130.97085517514 -0.075419944675 -1131.08210366076 -0.111248485615 -1131.08919225458 -0.007088593822 -1131.09045975303 -0.001267498447 -1131.09068835945 -0.000228606419 -1131.09073914811 -0.000050788663 -1131.09074170806 -0.000002559949 -1131.09074196509 -0.000000257030 -1131.09074199003 -0.000000024936 -1131.09074199289 -0.000000002861 -1131.09074199304 -0.000000000149 -1131.09074199318 -0.000000000144 -1131.09074199 15 1.107918338563e+03 -6.728120927000e+03 2.437435106752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292720 IEndB= 292720 NGot= 939524096 MDV= 939338317 LenX= 939338317 LenY= 939247876 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523382 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= 630000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 1.10D+03 1.37D+01. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 3.43D+02 3.22D+00. 123 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.31D+00 1.66D-01. 123 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.09D-03 3.58D-03. 113 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.04D-07 3.41D-05. 25 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.15D-11 3.66D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 4.43D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 635 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 502.564 -3.850 340.385 2.541 -0.575 97.288 812.139 -26.704 699.767 7.101 -1.268 143.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5425.800S Thu Nov 9 14:00:19 2017 -18.84784 -18.75339 -18.75298 -14.06084 -14.05222 -10.02709 -10.02600 -10.01717 -9.97438 -9.97268 -9.97094 -9.97031 -9.95490 -9.94730 -9.94712 -9.94476 -9.94175 -9.92972 -9.92957 -9.92325 -9.92295 -9.92283 -9.92239 -9.91305 -9.91302 -1.02320 -0.96801 -0.96664 -0.88181 -0.87757 -0.81878 -0.80241 -0.80142 -0.75338 -0.75168 -0.73204 -0.72367 -0.69808 -0.69551 -0.67678 -0.67609 -0.62612 -0.61825 -0.59956 -0.57864 -0.57561 -0.56922 -0.54152 -0.53681 -0.52292 -0.51239 -0.49654 -0.48852 -0.46444 -0.46065 -0.44814 -0.43852 -0.42439 -0.42008 -0.41836 -0.41736 -0.40455 -0.40298 -0.40224 -0.40060 -0.38717 -0.38640 -0.38314 -0.37627 -0.36458 -0.36060 -0.35654 -0.35206 -0.34421 -0.34080 -0.32964 -0.32737 -0.32238 -0.32195 -0.30116 -0.29506 -0.27102 -0.26991 -0.26103 -0.25960 -0.25780 -0.24172 -0.22856 -0.22799 -0.22727 -0.22268 -0.21094 -0.21049 -0.10334 -0.09497 -0.05490 -0.05406 -0.05276 -0.05255 -0.05110 -0.04352 -0.01656 -0.01252 0.02050 0.02757 0.03800 0.04604 0.04851 0.05098 0.05368 0.05844 0.06484 0.08701 0.09208 0.09257 0.09872 0.10086 0.10325 0.12160 0.13003 0.13718 0.13981 0.14110 0.14278 0.14774 0.15131 0.15493 0.16353 0.16775 0.17964 0.18388 0.19605 0.19947 0.20333 0.21236 0.22449 0.22715 0.23203 0.23876 0.24551 0.25187 0.25393 0.26459 0.26611 0.26818 0.27067 0.27642 0.28042 0.28749 0.28777 0.28889 0.29181 0.29887 0.31160 0.31815 0.32115 0.32221 0.33049 0.33241 0.33668 0.33742 0.34356 0.34786 0.35015 0.35571 0.35880 0.35948 0.36191 0.36285 0.36943 0.36984 0.37632 0.38402 0.38894 0.39051 0.39177 0.39373 0.39823 0.39982 0.40375 0.40766 0.41087 0.41940 0.42855 0.43036 0.43296 0.43617 0.44104 0.44496 0.44553 0.44714 0.45715 0.47115 0.47491 0.47817 0.48498 0.48841 0.49366 0.51269 0.51583 0.52943 0.53296 0.53966 0.56582 0.57874 0.58433 0.59552 0.60053 0.60157 0.60526 0.61335 0.61560 0.62226 0.62661 0.63674 0.65640 0.66783 0.68260 0.68334 0.69738 0.71188 0.72372 0.73191 0.73925 0.77727 0.78048 0.78198 0.78551 0.80334 0.84696 0.87035 0.87956 0.88940 0.89796 0.90434 0.92118 0.92320 0.93279 0.93944 0.95067 0.95534 0.95967 0.96971 0.98984 1.00500 1.01300 1.01927 1.02886 1.03679 1.07370 1.08108 1.09782 1.13164 1.14083 1.15041 1.17283 1.17930 1.19274 1.20417 1.27135 1.28514 1.29184 1.31587 1.32785 1.37001 1.41469 1.43534 1.45008 1.46051 1.48324 1.67956 1.71196 1.73780 7.53237 7.56862 22.23533 22.28601 22.31415 22.48026 22.51464 22.52247 22.52284 22.54528 22.54830 22.57396 22.59648 22.62783 22.62796 22.66757 22.67054 22.67383 22.69616 22.75661 22.75877 22.76610 31.49944 31.51126 41.46627 41.54828 41.55653 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 Br Br O O O N N C 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 -0.001721 0.004873 -0.510382 -0.284982 -0.271016 -0.489661 -0.484685 0.064580 0.289550 -0.406941 0.260927 -0.335022 0.131644 0.126811 -0.394595 0.497723 0.512181 -0.410648 -0.350336 -0.411047 -0.349347 -0.154405 -0.197551 -0.158014 -0.198957 -0.227493 -0.225837 0.249942 0.286354 0.227984 0.394022 0.324898 0.247853 0.314327 0.248388 0.314719 0.234969 0.234908 0.253448 0.253575 0.388965 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 Br Br O O O N N C C C C C C C C C C C C C C C C C C C C -0.001721 0.004873 -0.121417 -0.284982 -0.271016 -0.095639 -0.159787 0.064580 0.289550 -0.157000 0.260927 -0.048668 0.131644 0.126811 -0.166611 0.497723 0.512181 -0.162795 -0.036009 -0.162660 -0.034627 -0.154405 0.037419 -0.158014 0.035951 0.025955 0.027737 0.00000 -8.63721137e-01 1.59228819e+00 -7.29767479e-02 5.02563678e+02 -3.85044987e+00 3.40384665e+02 2.54065982e+00 -5.74964866e-01 9.72876944e+01 -1.3275 0.0004 0.0006 0.0009 1.3688 2.0550 3.6580 14.5316 22.6492 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.6691 14.4396 22.6484 41.6276 43.8218 56.7069 59.9112 85.2323 108.9857 116.5986 149.7934 168.2251 169.6405 171.1354 184.7094 210.7523 238.8504 259.0190 265.2511 292.5517 294.0202 315.4697 327.0199 361.7449 378.8228 385.5511 392.0677 424.3011 431.7756 437.4953 441.7834 526.7101 531.9778 552.3479 558.4968 567.3041 587.3143 635.5148 646.2381 646.8739 659.7767 666.0301 687.2380 687.7414 701.9566 739.6533 757.6894 793.0654 793.5964 805.3096 814.2622 831.6651 842.2897 852.3557 856.3467 871.1606 879.5379 920.4805 920.5491 927.5437 941.5669 976.0818 976.1594 988.1621 996.9345 997.0499 1063.1026 1065.1071 1069.3734 1093.3246 1097.6378 1101.7606 1123.8766 1160.9168 1178.6126 1179.5256 1214.4446 1227.6036 1251.9060 1258.8035 1269.5287 1296.0618 1307.7664 1316.8781 1369.2896 1370.7591 1396.0718 1401.6620 1406.0197 1415.0342 1468.2612 1470.0037 1480.3268 1518.7040 1540.2675 1572.7362 1575.8632 1586.0328 1597.0379 1607.0630 1609.7692 1619.6246 1639.0909 3120.5140 3123.2835 3140.2605 3146.0091 3146.8092 3147.6330 3169.6885 3177.7584 3179.6360 3202.1426 3203.1387 3377.8099 3540.7289 3599.4178 6.6348 10.2725 15.9375 6.0410 5.8876 12.4355 7.3932 6.9923 10.8812 6.5990 5.4221 5.2834 8.9629 5.0455 8.2582 8.5028 4.1853 7.9889 4.4812 7.0554 8.4937 7.4478 4.3449 1.2112 8.9333 6.6913 6.2047 3.1925 8.2652 3.0666 3.1797 4.3066 5.1333 7.9826 3.8404 4.7502 5.9236 7.4018 1.4959 6.1540 7.6018 4.7830 2.2728 2.2642 8.1382 4.9711 3.6016 1.3350 1.3278 7.3750 1.2309 1.5668 7.7097 6.2783 6.4812 1.5812 1.5078 1.3730 1.3712 6.1201 1.5303 5.8928 5.8975 1.3520 1.3151 1.3164 2.7478 2.4384 2.1846 2.0576 1.5479 1.8583 1.9900 1.1573 1.0877 1.0873 2.6371 2.8991 1.8822 3.1248 1.7273 1.3036 1.6147 1.7670 5.0131 5.1899 4.9379 7.9327 3.5376 3.4666 2.6048 2.6639 2.7594 2.3988 3.2746 8.8354 8.5147 4.1035 3.9890 6.1483 5.4143 4.6769 2.6790 1.0904 1.0902 1.0925 1.0894 1.0890 1.0919 1.0946 1.0957 1.0954 1.0953 1.0952 1.0801 1.0756 1.0664 0.0000 0.0013 0.0048 0.0062 0.0067 0.0236 0.0156 0.0299 0.0761 0.0529 0.0717 0.0881 0.1520 0.0871 0.1660 0.2225 0.1407 0.3158 0.1858 0.3558 0.4326 0.4367 0.2738 0.0934 0.7553 0.5860 0.5619 0.3386 0.9079 0.3458 0.3656 0.7039 0.8559 1.4349 0.7058 0.9007 1.2039 1.7613 0.3681 1.5172 1.9497 1.2501 0.6324 0.6310 2.3627 1.6024 1.2182 0.4947 0.4927 2.8180 0.4808 0.6385 3.2226 2.6874 2.8003 0.7070 0.6872 0.6854 0.6846 3.1023 0.7994 3.3078 3.3110 0.7778 0.7701 0.7710 1.8297 1.6299 1.4719 1.4492 1.0988 1.3291 1.4810 0.9190 0.8902 0.8913 2.2916 2.5741 1.7380 2.9173 1.6403 1.2902 1.6270 1.8054 5.5379 5.7456 5.6704 9.1824 4.1204 4.0897 3.3085 3.3917 3.5628 3.2598 4.5772 12.8762 12.4582 6.0818 5.9944 9.3556 8.2665 7.2283 4.2406 6.2559 6.2659 6.3473 6.3528 6.3538 6.3739 6.4795 6.5189 6.5252 6.6168 6.6208 7.2606 7.9451 8.1401 1.8902 0.0006 0.0649 3.1558 2.9304 0.6697 5.5766 0.5101 3.7565 1.5465 0.7710 0.7750 0.4820 1.8297 1.8968 9.4617 2.0673 6.6441 2.3016 5.3444 1.0112 16.1213 10.1548 130.1975 1.7106 4.5703 0.5486 3.2170 3.3577 3.0847 11.7341 7.1749 2.2404 78.4360 9.2056 1.4140 16.8501 14.7747 32.4852 22.8598 11.0477 29.6799 5.7502 37.9749 5.7824 29.4229 1.8343 66.2255 56.3501 11.6022 30.3717 40.4356 11.5285 64.1448 9.6365 34.2834 79.1352 1.4358 10.3088 0.6740 17.8747 28.4377 8.7113 0.6697 3.9035 4.5980 12.3352 27.9778 131.2327 60.0283 61.4330 5.8718 117.7385 0.8338 0.0333 0.8209 107.2086 73.9591 11.6531 122.7946 39.6328 75.2106 141.0829 29.6731 168.7982 50.4217 19.6136 7.2696 48.5300 70.3427 233.1473 83.6072 252.4042 223.8867 287.2789 238.3520 165.0685 201.7693 277.6505 51.3507 25.2204 104.9692 75.5321 21.5941 13.6594 6.8770 12.3126 9.8304 1.9130 4.4230 4.4087 4.3014 9.4851 10.3677 153.6492 14.9739 88.5859 35 35 8 8 8 7 7 6 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 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.01 0.20 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.14 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.19 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 -0.20 0.00 0.00 -0.04 0.00 0.00 -0.18 0.00 0.00 -0.01 0.01 0.01 -0.25 0.00 0.00 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