Gaussian 09 GINC-KIMIK2069 CBGUSER 000293229 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 543.9235999999999 0 1 AuxInfo=1/0/N:21,22,20,23,27,26,15,11,13,10,17,25,24,8,9,14,19,16,18,12,1,3,2,7,6,5,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:46BrBrBrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s4s9;;s1s10s13;s11s13;s2s9;;s5s16s17;s3s12s17;s10;s11;s13;s17;s4s6;s5s7;s24;s25;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25808.inp" -scrdir="/scratch/" chk=000293229.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293229 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 79 79 79 16 16 16 16 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 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 15 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 25 26 26 26 27 27 27 14 16 19 12 24 18 25 24 25 9 10 11 12 16 14 20 15 21 19 14 15 22 28 18 18 19 23 29 30 31 32 33 34 35 36 37 38 39 40 26 27 41 42 43 44 45 46 1.9121 1.8973 1.8985 1.3931 1.4065 1.3936 1.4108 1.1992 1.1976 1.4751 1.4112 1.4115 1.4101 1.402 1.4063 1.4881 1.3995 1.4925 1.4032 1.4041 1.4019 1.4912 1.0879 1.4021 1.4124 1.4026 1.4862 1.1012 1.105 1.0998 1.1017 1.0969 1.1019 1.1017 1.1024 1.0972 1.1019 1.101 1.1027 1.4844 1.4847 1.1037 1.1033 1.1021 1.1033 1.1016 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 9 9 10 8 8 12 8 8 14 8 8 15 4 4 9 14 14 15 1 1 10 11 11 13 2 2 9 18 18 19 5 5 16 3 3 12 10 10 10 29 29 30 11 11 11 32 32 33 13 13 13 35 35 36 17 17 17 38 38 39 4 4 6 5 5 7 24 24 24 41 41 42 25 25 25 44 44 45 4 5 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 10 11 11 12 16 16 14 20 20 15 21 21 9 19 19 15 22 22 10 13 13 13 28 28 9 18 18 19 23 23 16 17 17 12 17 17 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 6 26 26 7 27 27 41 42 43 42 43 43 44 45 46 45 46 46 119.7191 119.5361 120.1423 119.2563 120.6014 120.8799 121.7833 117.3355 118.2205 121.0857 120.69 119.5966 120.2363 120.167 118.7245 118.781 122.3107 118.6494 121.433 119.9176 119.1968 118.8371 121.9651 120.9468 119.604 119.4491 120.0832 119.6179 120.2989 117.0741 120.892 122.0337 120.0483 117.2983 122.4911 119.1796 120.3506 120.4691 112.0755 111.1574 113.841 107.3219 106.1957 105.798 111.1325 113.08 110.9639 107.1978 107.039 107.1283 111.4254 111.2429 112.9517 106.6341 107.1811 107.0679 111.5682 112.1794 111.2524 107.1008 107.004 107.4599 121.8701 106.7592 131.3699 121.8403 106.6685 131.4734 112.5846 110.5912 110.7638 107.4129 107.8166 107.4625 112.6858 111.0105 110.3511 108.1063 107.1497 107.3108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 12 12 25 25 18 18 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 12 12 8 8 20 20 8 8 8 14 14 14 8 8 21 21 8 8 8 15 15 15 4 4 9 9 15 15 22 22 14 14 22 22 14 14 14 15 15 15 2 2 9 9 19 19 23 23 18 18 23 23 18 18 18 19 19 19 4 4 4 6 6 6 5 5 5 7 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 25 25 25 25 25 25 12 12 24 24 18 18 25 25 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 20 20 20 20 20 20 15 15 15 15 21 21 21 21 21 21 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 22 22 18 18 18 18 18 18 18 18 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 9 19 6 26 16 17 7 27 12 16 12 16 14 20 14 20 15 21 15 21 4 19 4 19 2 18 2 18 1 13 1 13 29 30 31 29 30 31 13 28 13 28 32 33 34 32 33 34 3 17 3 17 1 10 1 10 11 28 11 28 35 36 37 35 36 37 5 17 5 17 5 16 5 16 3 12 3 12 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 -93.039 91.7737 0.45 -179.8529 68.7711 -115.7437 9.0096 -172.36 90.4459 -89.9788 -89.4459 90.1294 -178.3696 0.9264 1.5207 -179.1833 179.3195 -0.7718 -0.5718 179.3369 6.2732 -178.7182 -173.3203 1.6883 -0.8071 179.1993 178.7826 -1.2111 177.959 -1.6769 -1.3399 179.0242 128.7237 -111.1786 8.1741 -51.9976 68.1001 -172.5472 -0.2877 179.6098 179.8036 -0.299 58.1245 178.74 -60.856 -121.9673 -1.3518 119.0522 -6.2322 174.0614 178.7619 -0.9445 -178.7857 0.8515 1.1438 -179.219 0.1562 -179.7414 -179.7743 0.3281 -59.7897 59.0572 179.4946 120.1389 -121.0142 -0.5768 -4.7329 -179.9758 175.2608 0.0178 -174.6149 0.7516 5.2253 -179.4082 -179.9961 -0.2932 0.1658 179.8687 -121.7601 -1.5875 118.8243 58.072 178.2446 -61.3436 5.2732 -114.8925 126.0773 -175.0695 64.7648 -54.2654 -6.3159 -127.7408 113.4149 172.1312 50.7063 -68.1379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 276 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 46 46 46 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= 19503 NPrTT= 97159 LenC2= 17185 LenP2D= 53133. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 1.72D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00052 0.00175 0.00187 0.00503 0.00883 0.00996 0.01298 0.01499 0.01542 0.01559 0.01579 0.01680 0.01682 0.01752 0.01787 0.01925 0.01962 0.01982 0.02009 0.02020 0.02051 0.02059 0.02070 0.02085 0.02136 0.02234 0.02968 0.03304 0.04282 0.04891 0.07058 0.07228 0.07242 0.07271 0.07277 0.07290 0.07383 0.07433 0.07442 0.07490 0.07644 0.08029 0.14474 0.15736 0.15970 0.15986 0.15998 0.16000 0.16000 0.16001 0.16002 0.16003 0.16009 0.16014 0.16037 0.16046 0.16066 0.16082 0.16171 0.16394 0.16536 0.17375 0.18340 0.18549 0.20426 0.22972 0.23670 0.24673 0.24844 0.24927 0.24984 0.24989 0.24997 0.24999 0.25004 0.25007 0.25021 0.25036 0.25065 0.25161 0.25415 0.25510 0.25954 0.26570 0.28010 0.29446 0.31136 0.33058 0.33217 0.33259 0.33302 0.33324 0.33330 0.33376 0.33420 0.33429 0.33450 0.33478 0.33492 0.33503 0.33525 0.33554 0.33603 0.33682 0.33712 0.33812 0.33987 0.34014 0.34061 0.34344 0.34588 0.35052 0.35068 0.41049 0.41218 0.41403 0.41810 0.42561 0.43735 0.44324 0.44440 0.44862 0.44974 0.45303 0.45537 0.45859 0.46822 0.47491 0.50274 0.99204 1.05489 RFO step: Lambda=-3.68080806D-08. 1 2 3 0.00119378 0.00000125 0.00000000 0.00000084 0.00000002 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 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.73662 3.68255 3.68871 2.68319 2.71073 2.68915 2.71410 2.34304 2.34337 2.83741 2.70025 2.69439 2.68438 2.67440 2.68212 2.86261 2.66766 2.86848 2.66456 2.67506 2.67845 2.86168 2.07180 2.67179 2.68143 2.67717 2.85784 2.08937 2.08650 2.07721 2.09015 2.08438 2.08957 2.08950 2.08941 2.08413 2.08672 2.07828 2.08934 2.84767 2.84885 2.08451 2.08698 2.07694 2.08378 2.07730 2.08759 2.07540 2.06217 2.09822 2.07041 2.11455 2.09511 2.15328 2.03415 2.04390 2.12277 2.11650 2.07120 2.11770 2.09427 2.07304 2.08127 2.12621 2.03556 2.14913 2.09849 2.06520 2.05674 2.16123 2.13991 2.07780 2.06546 2.08902 2.07253 2.12148 2.03212 2.11123 2.13984 2.08435 2.06961 2.12751 2.06728 2.09121 2.12466 1.93159 1.93272 1.95373 1.87170 1.89486 1.87636 1.93948 1.93713 1.94678 1.88427 1.86966 1.88359 1.94440 1.94250 1.93441 1.85808 1.89142 1.89022 1.93499 1.93713 1.93014 1.89586 1.86768 1.89612 2.14067 1.90147 2.24104 2.14078 1.90278 2.23961 1.92188 1.91209 1.91532 1.87618 1.92471 1.91325 1.93110 1.91634 1.90662 1.92666 1.87229 1.91018 -1.45190 1.76662 -0.04822 3.09362 1.49795 -1.70525 0.08631 -3.05056 1.78920 -1.39251 -1.35522 1.74626 3.13395 -0.00365 -0.00475 3.14084 -3.13369 0.00176 0.00506 3.14051 0.06142 3.12402 -3.04272 0.01988 -0.00451 -3.12694 3.09826 -0.02417 -3.13635 0.00163 0.00126 3.13924 2.05492 -2.15501 -0.06143 -1.08251 0.99074 3.08433 -0.00216 3.13257 -3.13770 -0.00296 1.15444 -3.03169 -0.93059 -1.99337 0.10368 2.20478 -0.09256 3.05847 3.12839 -0.00376 3.13910 0.00111 0.00180 -3.13619 -0.00085 -3.13563 3.13659 0.00181 -1.03485 1.03600 3.14076 2.11118 -2.10116 0.00361 -0.03203 -3.10991 3.09057 0.01269 -3.07421 0.00419 0.06657 -3.13822 -3.14056 -0.00854 0.00186 3.13388 -2.24581 -0.13713 1.96863 0.89492 3.00360 -1.17383 0.91406 -1.14589 3.03588 -2.22726 1.99597 -0.10544 -0.85283 -2.98379 1.20453 2.29383 0.16288 -1.93199 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00005 0.00005 -0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 0.00003 -0.00023 0.00029 -0.00009 -0.00019 0.00090 0.00100 -0.00046 -0.00052 -0.00202 -0.00200 0.00027 0.00063 0.00028 0.00018 0.00012 0.00002 0.00000 -0.00013 0.00016 0.00003 0.00008 -0.00004 -0.00008 -0.00020 -0.00017 -0.00026 -0.00008 -0.00017 -0.00008 0.00006 -0.00018 -0.00003 -0.00030 -0.00015 -0.00018 -0.00002 0.00176 0.00177 0.00170 0.00162 0.00164 0.00156 -0.00003 -0.00002 0.00009 0.00011 -0.00096 -0.00096 -0.00101 -0.00109 -0.00108 -0.00113 0.00000 0.00012 0.00009 0.00021 0.00020 0.00005 0.00020 0.00004 0.00004 0.00003 0.00005 0.00004 -0.00019 -0.00021 -0.00020 -0.00020 -0.00021 -0.00020 0.00038 0.00035 0.00024 0.00021 -0.00021 -0.00017 -0.00008 -0.00004 0.00009 -0.00003 -0.00004 -0.00016 -0.00086 -0.00081 -0.00085 -0.00072 -0.00067 -0.00072 -0.00076 -0.00065 -0.00047 -0.00083 -0.00072 -0.00053 0.00326 0.00276 0.00312 0.00365 0.00315 0.00351 0.00003 0.00002 0.00004 0.00000 0.00006 -0.00002 0.00011 -0.00001 -0.00003 -0.00002 0.00006 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00006 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00012 -0.00011 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00005 0.00006 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00006 0.00006 -0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00008 0.00006 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00000 -0.00005 0.00003 0.00003 0.00005 -0.00001 -0.00004 0.00006 0.00001 -0.00007 0.00030 0.00022 -0.00004 -0.00007 -0.00022 -0.00021 0.00015 -0.00002 0.00013 0.00008 0.00017 0.00012 -0.00011 -0.00019 -0.00015 -0.00023 0.00004 0.00002 0.00009 0.00007 0.00000 0.00009 0.00005 0.00013 -0.00008 -0.00012 -0.00013 -0.00017 0.00001 0.00011 0.00009 0.00019 0.00034 0.00030 0.00026 0.00026 0.00022 0.00018 0.00003 0.00000 0.00005 0.00001 0.00012 0.00014 0.00014 0.00010 0.00012 0.00012 0.00000 0.00007 -0.00009 -0.00001 0.00010 0.00000 0.00007 -0.00004 -0.00007 -0.00004 -0.00004 -0.00001 -0.00018 -0.00018 -0.00017 -0.00021 -0.00021 -0.00020 0.00005 0.00005 0.00009 0.00009 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00007 0.00004 -0.00004 -0.00038 -0.00036 -0.00040 -0.00042 -0.00040 -0.00043 0.00037 0.00044 0.00040 0.00034 0.00041 0.00037 0.00122 0.00112 0.00124 0.00104 0.00094 0.00106 0.00005 0.00012 0.00009 -0.00019 0.00002 -0.00017 0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00007 -0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00005 0.00002 -0.00004 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00006 -0.00003 -0.00007 -0.00002 0.00009 0.00009 0.00002 0.00006 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00011 -0.00008 0.00001 0.00000 -0.00002 0.00013 -0.00003 -0.00011 -0.00003 0.00004 0.00000 -0.00008 0.00003 0.00006 0.00000 -0.00001 0.00001 -0.00007 -0.00004 0.00011 0.00001 -0.00013 0.00012 0.00023 -0.00012 -0.00011 -0.00009 -0.00001 0.00010 0.00003 -0.00012 0.00004 0.00002 0.00007 -0.00005 0.00006 -0.00001 -0.00005 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00009 -0.00001 0.00009 0.00001 -0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00001 0.00010 -0.00013 0.00003 -0.00013 0.00019 -0.00006 0.00023 0.00002 -0.00027 0.00034 -0.00008 -0.00027 0.00121 0.00122 -0.00050 -0.00059 -0.00224 -0.00221 0.00042 0.00061 0.00041 0.00026 0.00030 0.00015 -0.00011 -0.00032 0.00001 -0.00020 0.00012 -0.00002 0.00001 -0.00013 -0.00017 -0.00018 -0.00003 -0.00004 -0.00016 -0.00006 -0.00031 -0.00020 -0.00030 -0.00003 -0.00009 0.00017 0.00210 0.00208 0.00196 0.00188 0.00186 0.00174 0.00000 -0.00002 0.00014 0.00012 -0.00085 -0.00082 -0.00087 -0.00099 -0.00096 -0.00101 0.00000 0.00019 0.00000 0.00020 0.00030 0.00004 0.00027 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00037 -0.00038 -0.00037 -0.00041 -0.00042 -0.00041 0.00043 0.00040 0.00033 0.00030 -0.00018 -0.00014 -0.00009 -0.00004 0.00009 -0.00011 0.00000 -0.00020 -0.00124 -0.00117 -0.00125 -0.00114 -0.00107 -0.00115 -0.00039 -0.00022 -0.00007 -0.00049 -0.00031 -0.00017 0.00448 0.00388 0.00436 0.00469 0.00409 0.00457 3.73668 3.68266 3.68881 2.68300 2.71075 2.68898 2.71416 2.34301 2.34334 2.83740 2.70027 2.69440 2.68445 2.67434 2.68208 2.86261 2.66765 2.86848 2.66457 2.67504 2.67847 2.86167 2.07180 2.67178 2.68147 2.67712 2.85787 2.08933 2.08653 2.07718 2.09013 2.08438 2.08958 2.08950 2.08940 2.08413 2.08669 2.07828 2.08936 2.84763 2.84881 2.08449 2.08704 2.07691 2.08371 2.07728 2.08768 2.07549 2.06219 2.09828 2.07037 2.11454 2.09510 2.15329 2.03414 2.04388 2.12288 2.11642 2.07121 2.11770 2.09426 2.07317 2.08124 2.12611 2.03553 2.14917 2.09848 2.06512 2.05677 2.16129 2.13991 2.07779 2.06547 2.08895 2.07250 2.12158 2.03213 2.11110 2.13996 2.08458 2.06949 2.12741 2.06720 2.09119 2.12475 1.93163 1.93260 1.95377 1.87173 1.89492 1.87631 1.93954 1.93712 1.94673 1.88427 1.86967 1.88358 1.94439 1.94249 1.93442 1.85809 1.89142 1.89024 1.93501 1.93704 1.93012 1.89595 1.86768 1.89611 2.14066 1.90143 2.24110 2.14077 1.90279 2.23962 1.92198 1.91196 1.91534 1.87605 1.92491 1.91319 1.93134 1.91636 1.90635 1.92700 1.87221 1.90991 -1.45069 1.76784 -0.04873 3.09303 1.49571 -1.70746 0.08673 -3.04994 1.78960 -1.39226 -1.35492 1.74640 3.13384 -0.00396 -0.00474 3.14064 -3.13357 0.00175 0.00507 3.14038 0.06125 3.12384 -3.04275 0.01984 -0.00467 -3.12700 3.09796 -0.02437 -3.13664 0.00159 0.00118 3.13941 2.05702 -2.15294 -0.05947 -1.08063 0.99260 3.08607 -0.00216 3.13255 -3.13756 -0.00285 1.15359 -3.03251 -0.93146 -1.99436 0.10272 2.20377 -0.09256 3.05867 3.12840 -0.00356 3.13941 0.00116 0.00206 -3.13619 -0.00087 -3.13563 3.13660 0.00184 -1.03522 1.03561 3.14039 2.11077 -2.10158 0.00320 -0.03160 -3.10951 3.09090 0.01299 -3.07439 0.00405 0.06648 -3.13826 -3.14047 -0.00864 0.00186 3.13369 -2.24705 -0.13830 1.96738 0.89378 3.00253 -1.17499 0.91367 -1.14611 3.03581 -2.22775 1.99566 -0.10561 -0.84835 -2.97991 1.20889 2.29853 0.16697 -1.92741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.005306 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.053842e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 15 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 24 25 26 26 26 27 27 27 14 16 19 12 24 18 25 24 25 9 10 11 12 16 14 20 15 21 19 14 15 22 28 18 18 19 23 29 30 31 32 33 34 35 36 37 38 39 40 26 27 41 42 43 44 45 46 1.9773 1.9487 1.952 1.4199 1.4345 1.423 1.4362 1.2399 1.2401 1.5015 1.4289 1.4258 1.4205 1.4152 1.4193 1.5148 1.4117 1.5179 1.41 1.4156 1.4174 1.5143 1.0964 1.4138 1.4189 1.4167 1.5123 1.1056 1.1041 1.0992 1.1061 1.103 1.1058 1.1057 1.1057 1.1029 1.1042 1.0998 1.1056 1.5069 1.5075 1.1031 1.1044 1.0991 1.1027 1.0993 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 9 9 10 8 8 12 8 8 14 8 8 15 4 4 9 14 14 15 1 1 10 11 11 13 2 2 9 18 18 19 5 5 16 3 3 12 10 10 10 29 29 30 11 11 11 32 32 33 13 13 13 35 35 36 17 17 17 38 38 39 4 4 6 5 5 7 24 24 24 41 41 42 25 25 25 44 44 45 4 5 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 10 11 11 12 16 16 14 20 20 15 21 21 9 19 19 15 22 22 10 13 13 13 28 28 9 18 18 19 23 23 16 17 17 12 17 17 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 6 26 26 7 27 27 41 42 43 42 43 43 44 45 46 45 46 46 118.9114 118.1535 120.2191 118.6258 121.1549 120.041 123.3737 116.548 117.1071 121.626 121.2664 118.671 121.335 119.993 118.7764 119.2478 121.8231 116.6291 123.1361 120.2343 118.3273 117.8428 123.8296 122.6076 119.049 118.3423 119.692 118.7475 121.5516 116.4317 120.9644 122.6039 119.4245 118.58 121.8975 118.4467 119.8173 121.7338 110.672 110.7368 111.9405 107.2407 108.5672 107.5077 111.1241 110.9895 111.5423 107.9609 107.1236 107.922 111.4057 111.2971 110.8337 106.4604 108.3706 108.3015 110.8668 110.9895 110.5886 108.6246 107.01 108.6396 122.6514 108.9463 128.4023 122.6578 109.0215 128.3201 110.1159 109.5549 109.7397 107.4972 110.2779 109.6213 110.644 109.7981 109.2411 110.3895 107.2742 109.4454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 12 12 25 25 18 18 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 8 8 12 12 8 8 20 20 8 8 8 14 14 14 8 8 21 21 8 8 8 15 15 15 4 4 9 9 15 15 22 22 14 14 22 22 14 14 14 15 15 15 2 2 9 9 19 19 23 23 18 18 23 23 18 18 18 19 19 19 4 4 4 6 6 6 5 5 5 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 25 25 25 25 25 12 12 24 24 18 18 25 25 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 20 20 20 20 20 20 15 15 15 15 21 21 21 21 21 21 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 22 22 18 18 18 18 18 18 18 18 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 9 19 6 26 16 17 7 27 12 16 12 16 14 20 14 20 15 21 15 21 4 19 4 19 2 18 2 18 1 13 1 13 29 30 31 29 30 31 13 28 13 28 32 33 34 32 33 34 3 17 3 17 1 10 1 10 11 28 11 28 35 36 37 35 36 37 5 17 5 17 5 16 5 16 3 12 3 12 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 -83.1877 101.2198 -2.763 177.2514 85.8259 -97.7034 4.9452 -174.7839 102.5134 -79.7852 -77.6481 100.0532 179.5621 -0.2089 -0.2722 179.9568 -179.5471 0.1011 0.2898 179.9379 3.5193 178.9931 -174.335 1.1389 -0.2583 -179.1603 177.5174 -1.3846 -179.6994 0.0933 0.0724 179.8652 117.7384 -123.4732 -3.5195 -62.0231 56.7653 176.719 -0.124 179.4831 -179.777 -0.1699 66.1445 -173.7031 -53.3188 -114.212 5.9404 126.3247 -5.3031 175.2377 179.2438 -0.2154 179.8573 0.0637 0.103 -179.6907 -0.0484 -179.6582 179.7135 0.1037 -59.2925 59.3582 179.9524 120.9617 -120.3876 0.2066 -1.8354 -178.1847 177.0767 0.7273 -176.1392 0.2398 3.8141 -179.8068 -179.9411 -0.4891 0.1064 179.5584 -128.6754 -7.8569 112.7939 51.275 172.0935 -67.2557 52.372 -65.6549 173.9432 -127.6125 114.3606 -6.0412 -48.8638 -170.9585 69.0147 131.4269 9.3322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543.9235999999999 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1.099072 10.734806 6.257449 6.410318 4.847487 5.396736 5.313287 6.536089 6.735676 6.206492 7.492115 7.001984 8.013090 8.820791 7.794201 1.806953 1.800780 0.000000 10.427649 4.988522 7.424204 8.162908 2.579819 8.723395 3.231597 7.504736 6.317374 8.072271 8.305911 6.750065 10.000534 9.311105 9.506987 4.963476 4.663976 3.973357 6.061729 7.652585 8.146459 11.390441 4.332018 9.011348 2.158885 10.430993 1.102690 10.217208 7.559704 8.540968 6.807278 8.332442 8.996935 7.215614 12.097842 11.464645 11.847979 5.053172 3.320006 4.805783 10.633979 10.723136 11.135384 0.000000 9.956218 5.074964 8.142867 8.635474 3.346677 8.732297 2.654510 7.707726 6.660401 7.958571 8.704535 7.231975 10.034713 9.156778 9.791800 5.326626 5.396203 4.573824 6.699948 7.265411 8.852447 11.369379 5.251703 9.246003 2.145616 10.730995 1.099260 10.616230 6.973633 8.080194 6.480825 9.109463 9.756877 8.024060 12.010748 11.326902 11.965964 6.177154 4.403006 5.448472 11.083570 11.052758 11.301266 1.808016 0.000000 9.350140 3.899320 8.056399 8.129759 2.718701 8.573728 3.118301 6.861523 5.945336 7.262083 7.653034 6.727548 9.048728 8.360697 8.692009 4.534015 5.138803 4.024141 6.396369 6.881381 7.701546 10.340192 5.308259 8.908922 2.142594 10.331178 1.104704 9.413696 6.584887 7.848209 6.222567 8.103920 8.498486 6.788115 11.096797 10.274961 10.828599 6.127918 4.483175 5.829024 10.692869 10.487338 11.014279 1.777566 1.799245 0.000000 0.1470874 0.0868618 0.0653269 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= 302 302 302 302 302 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19503 NPrTT= 97159 LenC2= 17104 LenP2D= 52695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 1.97D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 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= 301 301 301 302 302 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1112.60939334777 -1112.58912385573 0.020269492044 -1112.95542009782 -0.366296242092 -1111.85117496388 1.104245133944 -1113.07284196363 -1.221666999759 -1113.17343546467 -0.100593501038 -1113.17562346159 -0.002187996914 -1113.17570406859 -0.000080607004 -1113.17573745528 -0.000033386688 -1113.17574327772 -0.000005822442 -1113.17574341134 -0.000000133618 -1113.17574348730 -0.000000075966 -1113.17574349017 -0.000000002864 -1113.17574349064 -0.000000000475 -1113.17574349075 -0.000000000103 -1113.17574349071 0.000000000037 -1113.17574349076 -0.000000000052 -1113.17574349 17 1.082706551664e+03 -7.459965552721e+03 2.824496110158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 312537 IEndB= 312537 NGot= 402653184 MDV= 402454320 LenX= 402454320 LenY= 402357158 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. -4.79305330e-01 -1.13701559e-01 1.48677879e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 35 8 8 8 8 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 1 1 1 1 1 0.009883847 0.002674520 -0.018041117 0.005743410 0.018471143 0.002310493 -0.002981925 -0.018767882 0.000860416 0.002444567 0.000735199 0.018514611 -0.005510340 -0.002141062 0.017286108 -0.015101732 0.008939630 -0.064975069 0.025892713 -0.000417903 -0.064184462 0.008366585 0.000468850 0.002117470 -0.003537944 -0.001790749 -0.001613560 -0.001635353 -0.001439729 -0.003550962 0.001053089 -0.000952235 0.004340650 -0.005160452 0.004704827 0.000618526 0.008383176 0.002394741 0.000827524 -0.006669323 -0.000930786 0.012283405 -0.003583758 -0.000475117 -0.000697182 -0.002661108 -0.009846549 -0.000431159 0.002090590 0.004315395 -0.000214101 0.000789400 -0.007211251 0.001011661 0.004072131 0.011594091 -0.000289127 -0.010488944 -0.003674044 -0.016222092 -0.007599464 -0.002807351 0.010096122 0.012925125 0.004793615 -0.000272146 -0.017512128 -0.001036919 -0.000354255 0.015646934 -0.011240946 0.052356489 -0.027865679 0.001157530 0.048193199 0.016754268 -0.015258861 0.004608368 -0.016468895 0.015195809 0.003763319 0.002749904 0.000996532 0.003877738 0.002863913 0.002336604 -0.001164299 0.000850405 0.001141358 -0.001217943 0.000092645 -0.000563825 0.003308059 -0.001856810 -0.002596283 0.000635641 0.004117571 0.001428300 0.001697718 -0.003197401 0.001055577 0.000933516 0.002120674 -0.001212163 -0.002296815 0.000984134 0.001634145 -0.002291145 -0.001293114 -0.000346798 0.004839795 0.000447419 -0.002478098 0.001353276 0.001819246 0.000911292 -0.000004184 0.000377560 -0.002205826 -0.001127330 -0.002918039 0.002703907 -0.003122601 0.000201135 0.000557852 -0.002732577 -0.000044808 -0.000171143 -0.003204589 0.003384040 -0.002200183 -0.002513136 0.000580658 0.000773317 -0.003149655 0.001452075 0.000781467 -0.002164596 0.064975069 0.012198926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.19795984332 -1113.19799928517 -0.000039441844 -1113.19799897161 0.000000313556 -1113.19799952997 -0.000000558357 -1113.19799965930 -0.000000129333 -1113.19799966994 -0.000000010638 -1113.19799967009 -0.000000000149 -1113.19799967012 -0.000000000035 -1113.19799967021 -0.000000000083 -1113.19799967 9 1.081289173836e+03 -7.394373076568e+03 2.792515690266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 312537 IEndB= 312537 NGot= 402653184 MDV= 402454320 LenX= 402454320 LenY= 402357158 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 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 -18.826571 -18.824629 -18.782643 -18.779564 -10.051373 -10.048979 -9.995884 -9.995103 -9.982076 -9.980935 -9.955888 -9.953252 -9.952474 -9.930297 -9.928896 -9.926457 -9.923977 -9.922046 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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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.21332 0.78370 1.28939 1.32123 1.05247 0.45890 0.53933 0.27666 0.03104 0.02751 0.01772 1.21456 0.79514 1.37013 0.92936 1.35596 0.49246 0.18277 0.53067 0.03317 0.01804 0.02790 1.21433 0.79108 1.36971 0.93447 1.35070 0.49875 0.18525 0.54245 0.03418 0.01634 0.02279 1.13235 0.85928 0.94439 0.91913 1.11566 1.16511 1.15151 0.30464 0.34721 0.34870 1.13237 0.85929 0.94665 0.91227 1.13498 1.16275 1.13028 0.33751 0.35051 0.32464 1.13254 0.85911 0.97839 0.86588 1.17435 1.11499 1.08533 0.38435 0.36846 0.23198 1.13255 0.85911 0.98066 0.85690 1.13185 1.13224 1.10750 0.36506 0.36402 0.25736 1.17430 0.81375 0.74044 0.50958 0.86537 0.83015 0.91581 -0.04086 0.23273 -0.05705 1.17431 0.81370 0.74542 0.48462 0.91987 0.89120 0.79808 -0.11233 -0.25524 0.22804 1.17441 0.81376 0.75538 0.41206 0.88809 0.77001 0.91314 -0.21390 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0.81428 0.72096 0.74594 0.85905 0.94718 0.93696 0.14996 0.25204 0.22256 1.17474 0.81396 0.81662 0.24064 0.81347 0.78178 0.81048 0.09571 0.10918 0.06046 1.17474 0.81399 0.81542 0.24541 0.80091 0.81013 0.79453 0.11256 0.10516 0.07183 1.17416 0.81431 0.72682 0.72392 0.89070 0.90729 0.95250 0.16707 0.18116 0.21459 1.17416 0.81432 0.72680 0.72309 0.89867 0.89259 0.95812 0.17381 0.17060 0.21369 0.51657 0.23860 0.50600 0.24307 0.50524 0.23109 0.51167 0.22765 0.50706 0.23168 0.51263 0.25711 0.50794 0.24653 0.50603 0.24211 0.50574 0.23975 0.51266 0.25858 0.50575 0.23904 0.50962 0.24125 0.50422 0.23223 0.50236 0.23790 0.50082 0.23900 0.50489 0.24357 0.50284 0.24572 0.50463 0.24319 0.50084 0.23239 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Br Br Br O O O O 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 H H H H H -0.011280 0.049841 0.039953 -0.287986 -0.291241 -0.195381 -0.187243 0.015778 0.312318 0.407353 0.380435 0.438024 0.581525 -0.557363 -0.690511 -0.660955 0.444133 0.355624 -0.639766 -0.823059 -0.861723 -0.837339 -0.823089 0.282964 0.255307 -0.752524 -0.745848 0.244834 0.250924 0.263674 0.260680 0.261261 0.230263 0.245522 0.251867 0.254513 0.228759 0.255214 0.249134 0.263547 0.259746 0.260183 0.251538 0.251438 0.252183 0.266774 0.00000 -3.71875927e-01 -8.03045000e-02 1.57430370e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9452 -0.2041 4.0015 4.1167 -157.8908 -175.2862 -194.5882 -11.5297 4.4431 -1.4065 18.0310 0.6355 -18.6665 -11.5297 4.4431 -1.4065 -125.5083 -59.5166 92.0926 -30.2693 15.4159 61.6398 7.0443 -10.4453 23.1816 11.9403 -8732.4164 -4580.2042 -2114.6878 -514.7182 479.2445 -525.3170 351.0381 358.6329 396.7980 -2164.0404 -2032.1813 -1230.5934 139.3122 153.7774 -65.3546 0 -1113.1979997 6.277E-9 2.014E-5 13.4055877,0.4724882,-13.8780759,-8.5720248,3.3033157,-1.0457076 C01 [X(C20H19Br3O4)] -0.3718759 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AuxInfo=1/0/N:21,22,20,23,27,26,15,11,13,10,17,25,24,8,9,14,19,16,18,12,1,3,2,7,6,5,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:46BrBrBrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s4s9;;s1s10s13;s11s13;s2s9;;s5s16s17;s3s12s17;s10;s11;s13;s17;s4s6;s5s7;s24;s25;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000293229 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H19Br3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 543.9235999999999 0 1 AuxInfo=1/0/N:21,22,20,23,27,26,15,11,13,10,17,25,24,8,9,14,19,16,18,12,1,3,2,7,6,5,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:46BrBrBrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s4s9;;s1s10s13;s11s13;s2s9;;s5s16s17;s3s12s17;s10;s11;s13;s17;s4s6;s5s7;s24;s25;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27240.inp" -scrdir="/scratch/" chk=000293229-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 000293229 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 79 79 79 16 16 16 16 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 1 1 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000193 0.000047 0.059889 0.017152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.692848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2407.3702038922 311 709 311 96 96 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543.9235999999999 AuxInfo=1/0/N:21,22,20,23,27,26,15,11,13,10,17,25,24,8,9,14,19,16,18,12,1,3,2,7,6,5,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:46BrBrBrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s4s9;;s1s10s13;s11s13;s2s9;;s5s16s17;s3s12s17;s10;s11;s13;s17;s4s6;s5s7;s24;s25;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.868675 0.000000 8.931793 6.696744 0.000000 6.260296 5.360636 3.073872 0.000000 8.327657 3.086398 5.368426 5.627390 0.000000 5.318910 5.904958 4.098107 2.348216 6.343796 0.000000 7.887240 3.806581 6.062157 6.296035 2.350042 6.118755 0.000000 4.257604 3.236384 5.416618 2.857316 5.016853 3.525381 5.596347 0.000000 5.467555 2.921053 4.252802 2.444552 3.757519 3.370421 4.501229 1.501493 0.000000 2.930474 3.642245 6.281515 3.718270 5.722546 3.462317 5.755146 1.428909 2.540857 0.000000 4.790925 3.958887 5.992578 3.274661 5.838225 4.485879 6.789623 1.425808 2.517679 2.486518 0.000000 6.333611 4.227464 2.901810 1.419884 4.212392 2.797481 4.962303 2.531379 1.420514 3.505735 3.287128 0.000000 2.920327 5.158202 7.954163 4.981507 7.658053 5.218489 8.068224 2.860107 4.361371 2.501081 2.481574 5.220305 0.000000 1.977335 4.594803 7.485072 4.672722 7.012467 4.392857 7.065497 2.429905 3.817645 1.419315 2.813614 4.733541 1.415578 0.000000 4.235547 4.846313 7.251959 4.343918 7.104382 5.218441 7.905905 2.440715 3.808146 2.842397 1.411664 4.582481 1.417377 2.410688 0.000000 6.158746 1.948720 4.748769 3.711637 2.449664 4.478936 3.412792 2.568117 1.415230 3.376228 3.501349 2.412007 5.272510 4.661954 4.753771 0.000000 8.112628 4.254421 2.927005 3.752065 2.443436 4.673393 3.517918 4.405063 2.904208 5.286364 5.223719 2.469118 7.263925 6.654448 6.606510 2.476393 0.000000 7.440711 2.906320 4.230870 4.207897 1.423037 5.011433 2.786571 3.864133 2.468983 4.672282 4.739519 2.790884 6.649435 6.013905 6.065642 1.413848 1.418950 0.000000 7.585979 4.745166 1.951983 2.441435 3.713359 3.593787 4.559192 3.839283 2.473526 4.766925 4.581223 1.410021 6.606094 6.068778 5.929645 2.797482 1.416699 2.410410 0.000000 3.175241 3.807555 6.269069 4.226854 5.486072 3.245951 4.920687 2.570323 2.978972 1.514830 3.881639 3.793718 3.881538 2.557531 4.357133 3.486460 5.137377 4.542469 4.784473 0.000000 6.308598 4.408746 5.650615 3.383726 5.726227 5.228833 7.138038 2.566729 2.934623 3.882770 1.517937 3.361690 3.860464 4.331377 2.537577 3.727886 4.997441 4.678337 4.388946 5.136541 0.000000 3.203094 6.461831 9.372855 6.344242 9.108682 6.468757 9.472750 4.374203 5.875219 3.897499 3.858079 6.701271 1.514339 2.576949 2.542391 6.755634 8.777090 8.144194 8.096745 5.131761 5.075532 0.000000 9.545029 5.442595 3.229540 5.009479 2.879434 5.834700 3.842350 5.917352 4.416357 6.765748 6.702137 3.867384 8.776158 8.148298 8.096090 3.860505 1.512306 2.551203 2.569624 6.489110 6.345137 10.289180 0.000000 5.716415 6.062732 3.742732 1.434454 6.520981 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2.931961 2.990107 4.269614 2.176609 2.914394 4.486220 4.847345 3.235743 3.950861 4.678351 4.683365 3.846891 5.394266 1.106058 5.717605 5.952984 3.874018 7.046588 4.249501 8.172504 3.437181 6.195109 5.964152 5.247787 0.000000 6.766791 5.202100 6.571642 4.300856 6.664946 6.152348 8.163001 3.476101 4.021658 4.657327 2.172606 4.434418 4.044456 4.826102 2.628377 4.755971 6.036149 5.702627 5.433501 6.022079 1.103010 5.002013 7.333255 5.307947 7.836780 5.550500 8.789561 2.351367 6.620785 6.681434 6.115424 1.786730 0.000000 6.799549 3.774608 5.627214 3.831842 4.900653 5.675366 6.535980 2.854654 2.821627 4.219066 2.181615 3.399780 4.543363 4.852858 3.310198 3.193981 4.491738 4.021890 4.183968 5.308172 1.105751 5.804702 5.767805 5.035336 6.114032 5.728271 7.037358 3.554314 5.847728 6.139385 5.146536 1.779396 1.786042 0.000000 3.079808 7.235709 9.596189 6.544280 9.768582 6.391287 9.972006 4.896711 6.377282 4.260545 4.518137 7.059470 2.176710 2.909256 3.283555 7.368974 9.254355 8.727829 8.466199 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10.718204 1.104244 6.133391 4.573750 7.239360 5.454844 9.019113 7.882227 7.836703 6.270545 5.915767 7.345869 5.878301 11.189789 11.265179 11.030948 0.000000 9.957028 5.328016 4.320669 5.883542 2.389513 6.686232 3.510872 6.390916 4.909773 7.214060 7.172844 4.632121 9.228146 8.591268 8.556374 4.058638 2.165198 2.647567 3.468859 6.902167 6.806372 10.733788 1.099777 6.787135 2.985920 8.092968 3.717113 9.257339 7.290493 7.594742 5.877796 6.556545 7.763525 6.087488 11.278594 11.117648 11.139262 1.790126 0.000000 9.725745 6.071768 3.220770 5.291506 3.579836 5.724243 3.880287 6.390404 4.914513 7.075282 7.308072 4.253148 9.230380 8.481125 8.669087 4.467143 2.164593 3.232724 2.939356 6.599743 7.098787 10.740479 1.105632 5.931899 3.921584 7.204110 4.975582 9.443136 7.148229 7.060366 5.520772 6.652546 8.126245 6.623084 11.122131 11.215871 11.219698 1.776538 1.791424 0.000000 7.287113 7.872090 4.193608 2.594168 8.150004 3.209728 8.642332 4.987062 4.982068 5.496491 5.075549 3.971436 6.123773 6.017109 5.651963 6.294012 6.051627 6.733462 4.638625 6.000677 5.179558 7.129386 7.048425 2.151966 8.964470 1.103076 10.398489 6.082558 7.101073 5.797600 5.837603 4.310419 5.742998 5.930342 6.979599 8.110320 7.352856 6.983090 8.054174 7.121131 0.000000 5.820412 7.205589 5.315229 2.691859 8.157851 3.141125 8.621407 4.031842 4.550015 4.355537 3.946149 4.018813 4.506917 4.553231 4.184492 5.962609 6.432133 6.752517 5.118539 5.138724 4.406117 5.394548 7.681441 2.145820 8.944050 1.104383 10.356162 4.616913 6.177887 4.943970 5.283201 3.830829 4.859555 5.331226 5.210575 6.398181 5.629035 7.775954 8.571535 7.873431 1.780161 0.000000 6.229510 8.022932 5.275243 3.346047 8.661132 2.651173 8.723175 5.032441 5.306564 5.051848 5.359071 4.576995 5.713896 5.388032 5.674323 6.643728 6.761384 7.255596 5.429627 5.349619 5.937299 6.577983 7.856687 2.144188 9.250852 1.099071 10.734806 6.257449 6.410319 4.847487 5.396736 5.313287 6.536089 6.735675 6.206492 7.492115 7.001984 8.013089 8.820791 7.794200 1.806952 1.800780 0.000000 10.427649 4.988523 7.424203 8.162908 2.579818 8.723395 3.231597 7.504736 6.317374 8.072271 8.305911 6.750065 10.000534 9.311105 9.506987 4.963476 4.663976 3.973357 6.061729 7.652585 8.146458 11.390441 4.332018 9.011348 2.158885 10.430992 1.102691 10.217207 7.559703 8.540969 6.807279 8.332442 8.996935 7.215614 12.097841 11.464645 11.847978 5.053172 3.320006 4.805783 10.633979 10.723136 11.135384 0.000000 9.956219 5.074965 8.142867 8.635474 3.346677 8.732297 2.654511 7.707726 6.660402 7.958572 8.704535 7.231975 10.034713 9.156779 9.791801 5.326626 5.396203 4.573824 6.699948 7.265411 8.852447 11.369380 5.251703 9.246003 2.145617 10.730995 1.099260 10.616230 6.973633 8.080194 6.480826 9.109464 9.756877 8.024060 12.010748 11.326902 11.965964 6.177153 4.403006 5.448472 11.083570 11.052758 11.301266 1.808016 0.000000 9.350140 3.899320 8.056399 8.129760 2.718701 8.573728 3.118301 6.861523 5.945337 7.262083 7.653034 6.727548 9.048728 8.360697 8.692010 4.534015 5.138803 4.024142 6.396369 6.881381 7.701546 10.340193 5.308259 8.908923 2.142594 10.331177 1.104704 9.413696 6.584887 7.848210 6.222567 8.103920 8.498486 6.788115 11.096797 10.274961 10.828599 6.127918 4.483175 5.829024 10.692869 10.487338 11.014280 1.777566 1.799245 0.000000 C20H19Br3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543.9235999999999 AuxInfo=1/0/N:21,22,20,23,27,26,15,11,13,10,17,25,24,8,9,14,19,16,18,12,1,3,2,7,6,5,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:46BrBrBrOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s4s9;;s1s10s13;s11s13;s2s9;;s5s16s17;s3s12s17;s10;s11;s13;s17;s4s6;s5s7;s24;s25;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1470874 0.0868618 0.0653269 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= 19503 NPrTT= 97159 LenC2= 17104 LenP2D= 52695. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 311 RedAO= T EigKep= 1.97D-04 NBF= 311 NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 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= 301 302 302 302 302 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1112.64991377043 -1112.52423735348 0.125676416945 -1112.92319593598 -0.398958582497 -1112.97316470306 -0.049968767074 -1113.17912009144 -0.205955388389 -1113.19609542861 -0.016975337166 -1113.19737848273 -0.001283054116 -1113.19791391518 -0.000535432452 -1113.19793907638 -0.000025161205 -1113.19794349346 -0.000004417073 -1113.19794433041 -0.000000836953 -1113.19794437392 -0.000000043506 -1113.19794439387 -0.000000019956 -1113.19794439514 -0.000000001270 -1113.19794439533 -0.000000000194 -1113.19794439540 -0.000000000070 -1113.19794439545 -0.000000000044 -1113.19794440 17 1.081289265764e+03 -7.394373013925e+03 2.792515599874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 313045 IEndB= 313045 NGot= 402653184 MDV= 402453812 LenX= 402453812 LenY= 402356650 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652409 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= 770000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 5.61D+02 8.37D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.76D+02 1.61D+00. 138 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 6.73D-01 7.43D-02. 138 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 5.52D-04 2.09D-03. 105 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 9.60D-08 1.99D-05. 20 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.73D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 6.05D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 680 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.531 7.084 287.107 0.418 9.404 224.160 566.626 37.142 490.917 17.877 26.557 451.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12884S 2018-04-24T05:06:14.000+02:00 -18.82657 -18.82462 -18.78264 -18.77956 -10.05137 -10.04896 -9.99588 -9.99510 -9.98207 -9.98094 -9.95588 -9.95326 -9.95247 -9.93030 -9.92891 -9.92646 -9.92399 -9.92204 -9.91822 -9.90887 -9.90746 -9.89609 -9.89362 -9.88079 -1.02969 -1.02793 -0.96047 -0.95858 -0.83162 -0.80504 -0.78598 -0.75522 -0.75132 -0.73841 -0.71848 -0.70792 -0.70160 -0.69890 -0.67012 -0.65912 -0.63635 -0.61547 -0.61058 -0.60484 -0.56394 -0.55084 -0.52931 -0.52165 -0.50174 -0.49160 -0.45705 -0.45301 -0.44938 -0.44395 -0.43011 -0.42785 -0.42519 -0.42042 -0.40391 -0.39674 -0.39534 -0.39052 -0.38532 -0.37583 -0.37450 -0.37378 -0.37115 -0.36820 -0.36413 -0.36307 -0.36016 -0.35746 -0.35549 -0.35323 -0.34849 -0.34619 -0.33932 -0.32695 -0.32227 -0.31185 -0.30592 -0.30403 -0.30197 -0.28487 -0.28319 -0.26929 -0.26775 -0.26507 -0.25979 -0.25312 -0.24680 -0.24584 -0.23531 -0.22354 -0.21864 -0.20830 -0.06966 -0.06861 -0.06777 -0.06319 -0.06044 -0.05546 -0.04169 -0.03923 -0.03874 0.02497 0.03267 0.03530 0.03925 0.04295 0.04760 0.05044 0.05306 0.05807 0.06056 0.07348 0.08007 0.08808 0.10482 0.10668 0.10881 0.11679 0.11799 0.12207 0.12966 0.13170 0.13583 0.14217 0.14488 0.15128 0.15479 0.15890 0.16044 0.16187 0.16340 0.16551 0.16604 0.17318 0.17737 0.17962 0.18085 0.18371 0.18875 0.19418 0.19891 0.20183 0.21117 0.22431 0.23033 0.23534 0.23786 0.24041 0.24768 0.25005 0.25426 0.26139 0.26222 0.26620 0.27235 0.27411 0.27840 0.28352 0.28927 0.29129 0.29596 0.29992 0.30914 0.31712 0.32417 0.33117 0.33517 0.33800 0.33895 0.34832 0.35338 0.35849 0.36289 0.36703 0.37086 0.37832 0.38107 0.38978 0.39414 0.39771 0.40248 0.40583 0.40881 0.41465 0.42073 0.42139 0.42969 0.43733 0.44025 0.44850 0.45161 0.45742 0.46241 0.46878 0.47039 0.47367 0.48350 0.48656 0.49054 0.49377 0.50192 0.50586 0.51028 0.52273 0.53026 0.53818 0.54610 0.56317 0.57186 0.57591 0.59548 0.59896 0.60008 0.61580 0.63229 0.64377 0.66024 0.66775 0.68681 0.69925 0.71986 0.73995 0.74473 0.76284 0.76953 0.77536 0.79895 0.80429 0.82631 0.83524 0.84947 0.85833 0.86764 0.87203 0.88334 0.90196 0.91175 0.91962 0.92489 0.93985 0.96463 0.97760 0.98255 0.98698 1.01059 1.02265 1.03307 1.03803 1.05172 1.05320 1.05891 1.06929 1.07351 1.07915 1.08944 1.09465 1.10232 1.10836 1.12947 1.13802 1.14961 1.14988 1.16628 1.17927 1.18752 1.20439 1.22177 1.23859 1.26289 1.28015 1.28582 1.30378 1.31843 1.33939 1.35791 1.38989 1.64934 1.68284 1.74228 1.81457 8.04426 8.19370 8.51401 22.27333 22.35259 22.36488 22.43891 22.54160 22.57208 22.59184 22.59911 22.60376 22.61137 22.62724 22.64362 22.65513 22.65906 22.66371 22.69457 22.70656 22.71973 22.82211 22.83332 41.50997 41.52428 41.53496 41.56404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Br Br Br O O O O 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 H H H H H -0.011288 0.049866 0.039982 -0.288202 -0.291264 -0.195581 -0.187303 0.015732 0.311939 0.407344 0.380635 0.438439 0.581306 -0.557316 -0.690487 -0.660685 0.444095 0.355725 -0.640161 -0.823040 -0.861758 -0.837425 -0.822992 0.283405 0.255396 -0.752536 -0.745842 0.244818 0.250929 0.263682 0.260631 0.261266 0.230272 0.245530 0.251912 0.254545 0.228783 0.255191 0.249105 0.263511 0.259745 0.260175 0.251538 0.251430 0.252180 0.266774 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 Br O O O O C C C C C C C C C C C C C C C C C C C C -0.011288 0.049866 0.039982 -0.288202 -0.291264 -0.195581 -0.187303 0.015732 0.311939 0.407344 0.380635 0.438439 0.581306 -0.557316 -0.445669 -0.660685 0.444095 0.355725 -0.640161 -0.047797 -0.124691 -0.102185 -0.055185 0.283405 0.255396 0.018921 0.024543 0.00000 6.88368003e-01 2.07467902e-01 1.45083182e+00 3.51531292e+02 7.08438872e+00 2.87106826e+02 4.18323939e-01 9.40408178e+00 2.24159717e+02 -8.3004 -2.8735 0.0001 0.0004 0.0006 3.1737 21.1503 22.9221 29.1135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1060 22.8859 29.0715 32.0569 35.0493 50.6927 57.9011 59.4317 63.4282 78.0984 83.6987 85.6783 88.6316 113.7733 114.2191 123.3798 131.1932 136.4119 147.0068 153.7989 160.0619 189.3327 194.2716 204.0224 213.6765 224.2432 239.2517 256.5301 266.2546 280.0368 291.4051 301.5905 319.8815 344.2166 354.0607 373.1389 384.6476 407.8562 454.6062 492.2522 522.4528 532.4344 537.3017 540.8274 547.8690 560.8449 569.1460 575.5820 577.8653 605.8624 635.5542 659.6888 701.5690 710.3647 735.3370 752.4975 790.7789 794.9690 842.6856 872.7196 881.6530 942.6556 959.1194 982.5407 984.6123 990.5046 1018.6554 1025.5925 1030.8281 1039.6516 1040.8305 1041.6299 1043.1981 1043.6026 1044.2783 1049.5326 1102.7959 1145.0144 1161.2551 1175.1208 1225.9001 1290.2619 1320.0947 1326.7013 1340.5312 1360.3634 1378.2315 1383.6480 1385.7214 1394.5591 1398.3553 1401.1330 1402.8760 1405.4291 1442.8583 1451.1574 1451.6766 1451.9635 1452.3762 1455.9262 1460.2382 1461.9456 1469.6479 1471.3227 1473.1794 1474.9747 1484.7215 1526.8397 1557.0919 1583.4426 1600.1522 1691.8627 1694.3602 2978.2098 2981.7463 2993.9633 2994.6016 3009.0204 3009.0351 3057.3216 3060.5449 3071.0767 3071.2179 3085.4194 3090.0662 3097.6036 3097.9227 3122.1842 3122.6299 3126.0331 3145.5416 3146.2969 10.3523 11.0418 6.0715 6.4504 6.7889 5.5606 2.1110 2.3362 6.4371 4.5282 2.2025 1.6171 1.5499 1.4058 4.4652 3.8433 10.0208 3.7456 1.0774 1.1532 1.0375 4.4017 2.7518 27.7895 6.1202 5.3565 6.5632 5.4447 4.0794 5.7052 4.5941 2.7997 3.4351 3.4114 5.3936 4.9164 5.0907 6.8839 5.0326 4.6684 3.6186 3.2292 4.6749 3.2211 3.4538 5.6405 8.2038 5.0246 5.3369 5.3127 5.7494 5.7098 6.7739 6.7234 6.5757 4.7600 7.2627 8.4605 8.6210 1.3117 6.6056 2.6123 3.2730 2.5357 2.2213 4.5284 1.6713 1.7851 1.9709 1.6173 1.5464 1.6252 1.5534 1.5221 1.5869 1.5754 6.4110 3.7548 3.0953 4.7655 1.6172 6.1346 7.4499 8.3086 7.2328 8.8888 5.2168 1.2468 1.2425 2.1752 1.2242 1.2606 1.3368 1.4153 2.1019 1.0509 1.0662 1.0688 1.0546 1.2259 1.0562 1.0450 1.0533 1.1242 1.0599 1.2520 1.3645 5.0241 6.5518 11.3489 6.6173 10.4658 10.5024 1.0371 1.0370 1.0386 1.0395 1.0373 1.0369 1.0975 1.0970 1.0972 1.0967 1.0991 1.0997 1.0964 1.0970 1.0977 1.0971 1.0913 1.1015 1.1014 0.0027 0.0034 0.0030 0.0039 0.0049 0.0084 0.0042 0.0049 0.0153 0.0163 0.0091 0.0070 0.0072 0.0107 0.0343 0.0345 0.1016 0.0411 0.0137 0.0161 0.0157 0.0930 0.0612 0.6815 0.1646 0.1587 0.2213 0.2111 0.1704 0.2636 0.2298 0.1500 0.2071 0.2381 0.3984 0.4033 0.4438 0.6747 0.6128 0.6665 0.5820 0.5394 0.7952 0.5551 0.6108 1.0453 1.5657 0.9808 1.0500 1.1490 1.3683 1.4640 1.9644 1.9989 2.0949 1.5881 2.6758 3.1503 3.6069 0.5886 3.0252 1.3677 1.7740 1.4423 1.2688 2.6176 1.0218 1.1063 1.2340 1.0299 0.9870 1.0389 0.9960 0.9767 1.0196 1.0224 4.5938 2.9004 2.4592 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