Gaussian 09 GINC-KIMIK2023 CBGUSER 000252795 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.13939999999974 0 1 AuxInfo=1/0/N:22,12,13,14,15,23,16,20,17,7,8,9,10,11,21,18,2,3,4,5,6,19,1/E:(2,3)(4,5)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9s12;s10s13;s11;s16;s17;s1s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28678.inp" -scrdir="/scratch/" chk=000252795.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 000252795 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 79 12 12 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 78.9183361 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 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 19 3 4 7 5 8 6 9 6 10 11 12 24 13 25 14 26 15 27 16 28 14 29 15 30 31 32 17 33 18 34 19 20 21 22 35 23 36 23 37 38 1.9126 1.4717 1.4338 1.3843 1.4368 1.3839 1.4887 1.385 1.4851 1.3848 1.3452 1.4089 1.087 1.4089 1.0872 1.4092 1.0873 1.4087 1.0927 1.4576 1.0973 1.3929 1.089 1.3924 1.089 1.0891 1.089 1.3428 1.0985 1.4707 1.0946 1.4042 1.4065 1.396 1.3962 1.09 1.3983 1.0911 1.399 1.0898 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 12 3 3 13 4 4 14 5 5 15 6 6 16 7 7 14 8 8 15 9 9 12 10 10 13 11 11 17 16 16 18 17 17 19 1 1 18 18 18 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 4 4 4 5 5 5 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 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 24 24 13 25 25 14 26 26 15 27 27 16 28 28 14 29 29 15 30 30 12 31 31 13 32 32 17 33 33 18 34 34 19 20 20 18 21 21 22 35 35 23 36 36 23 37 37 22 38 38 107.9548 131.1758 120.8693 108.2075 130.7462 121.0461 109.4071 120.2722 130.3207 109.221 119.7333 131.0456 105.2088 124.2856 130.5052 118.373 121.2015 120.4254 118.4739 121.1391 120.387 118.5849 121.3349 120.0802 119.0384 120.8301 120.1312 125.8245 118.8966 115.2789 120.8959 119.1913 119.9128 120.7732 119.2333 119.9935 121.0047 119.1139 119.8815 120.935 119.1262 119.9388 122.5046 116.5837 120.9095 122.9071 122.1495 114.9429 121.201 120.5007 118.2925 119.833 118.5537 121.6096 120.519 119.3812 120.0979 119.2594 120.6829 120.0577 120.2621 119.8325 119.9054 120.057 119.796 120.1471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 24 24 3 3 25 25 4 4 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 11 11 33 33 16 16 34 34 17 17 20 20 17 17 19 19 1 1 18 18 18 18 35 35 19 19 36 36 20 20 37 37 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 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 23 23 23 23 5 8 5 8 6 9 6 9 12 24 12 24 6 10 6 10 13 25 13 25 5 11 5 11 14 26 14 26 4 11 4 11 15 27 15 27 16 28 16 28 14 29 14 29 15 30 15 30 12 31 12 31 13 32 13 32 17 33 17 33 9 31 9 31 10 32 10 32 18 34 18 34 19 20 19 20 1 21 1 21 22 35 22 35 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 0.007 -179.847 179.9162 0.0622 -0.18 179.868 179.8995 -0.0524 -179.8747 0.0985 0.0248 179.9979 0.169 -179.6988 -179.9601 0.1721 179.7666 -0.1765 -0.0715 179.9854 0.2757 -179.5127 -179.7786 0.4329 0.0389 -179.9125 -179.9018 0.1469 -0.2706 179.4995 179.5772 -0.6527 -0.1451 179.6819 -179.9796 -0.1526 179.5383 -0.4659 -0.1932 179.8026 0.0147 179.988 -179.9587 0.0147 -0.0513 -179.9783 179.8923 -0.0347 0.0003 -179.9802 179.9522 -0.0282 0.0245 179.9471 -179.8038 0.1189 -179.7561 0.7746 0.2479 -179.2214 -0.0278 179.9525 179.999 -0.0206 0.0766 -179.8455 -179.997 0.0809 179.6766 -0.5953 -0.8766 178.8516 127.3433 -53.5547 -52.4029 126.6991 -1.5546 179.1593 179.3241 0.038 -178.997 0.5034 0.1307 179.631 -179.483 0.4932 -0.1881 179.7881 -0.1481 179.8159 -179.6449 0.3191 0.1702 -179.8418 -179.8062 0.1818 -0.0047 -179.9927 -179.9687 0.0433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 228 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 38 38 38 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= 14028 NPrTT= 71766 LenC2= 11826 LenP2D= 37492. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 9.78D-05 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00309 0.01024 0.01440 0.01602 0.01685 0.01715 0.01754 0.01797 0.01852 0.01857 0.01995 0.02027 0.02036 0.02045 0.02068 0.02081 0.02085 0.02089 0.02092 0.02099 0.02105 0.02110 0.02121 0.02127 0.02129 0.02143 0.02157 0.02172 0.02187 0.02190 0.02202 0.02374 0.02546 0.02964 0.09991 0.15685 0.15948 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16018 0.16044 0.16101 0.16194 0.17665 0.19768 0.21886 0.22000 0.22001 0.22182 0.22456 0.22559 0.22637 0.23015 0.23759 0.23999 0.24565 0.24635 0.24999 0.25035 0.29408 0.29833 0.32118 0.33652 0.33983 0.34355 0.34397 0.34676 0.34777 0.34819 0.34846 0.34919 0.34921 0.34925 0.34931 0.34969 0.35114 0.35145 0.35168 0.35717 0.36202 0.38064 0.38781 0.40917 0.41460 0.41608 0.42333 0.43106 0.43793 0.44528 0.44929 0.45436 0.45762 0.46105 0.46233 0.46910 0.46955 0.47138 0.47762 0.49232 0.56805 0.59314 RFO step: Lambda=-2.31464926D-09. 1 2 3 0.00455834 0.00001176 0.00000000 0.00000726 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.73216 2.78576 2.70606 2.66182 2.72104 2.66016 2.80904 2.66638 2.81336 2.67176 2.61924 2.67587 2.07042 2.67434 2.07046 2.67459 2.07099 2.67550 2.06492 2.72541 2.07949 2.68093 2.07054 2.67690 2.07049 2.07038 2.07036 2.60990 2.06712 2.76632 2.07455 2.70189 2.70719 2.66157 2.65388 2.06869 2.66887 2.06637 2.67519 2.06930 2.06884 1.88359 2.29041 2.10919 1.89465 2.27279 2.11575 1.90718 2.09586 2.28014 1.89280 2.07763 2.31274 1.84656 2.14159 2.29503 2.07277 2.11300 2.09741 2.07710 2.10810 2.09798 2.07750 2.11707 2.08861 2.08741 2.12693 2.06884 2.25356 2.02921 2.00042 2.10461 2.09181 2.08676 2.09938 2.09376 2.09004 2.10643 2.08972 2.08703 2.10909 2.08600 2.08810 2.12737 2.06684 2.08898 2.21446 2.04708 2.02164 2.13374 2.12946 2.01998 2.11430 2.02684 2.14205 2.13499 2.07041 2.07777 2.08761 2.09419 2.10138 2.09535 2.09163 2.09620 2.08638 2.08893 2.10787 -0.00087 3.13837 3.14096 -0.00299 0.00264 3.14140 -3.13916 -0.00039 3.14123 -0.00066 -0.00010 3.14119 -0.00124 3.13651 -3.14073 -0.00298 -3.13804 0.00280 0.00094 -3.14141 -0.00334 3.13671 3.14149 -0.00165 0.00079 -3.14058 3.13886 -0.00251 0.00277 -3.13709 -3.13426 0.00907 0.00281 -3.13512 3.13945 0.00153 -3.12758 0.00962 0.01202 -3.13396 0.00019 -3.14157 -3.14110 0.00032 0.00124 3.14144 -3.13960 0.00059 -0.00071 3.14125 3.14067 -0.00056 -0.00068 -3.14135 3.13736 -0.00331 -3.13257 0.01028 0.01335 -3.12698 0.00022 3.14145 -3.14121 0.00002 -0.00139 3.13928 -3.14159 -0.00092 -3.13330 0.01210 0.00702 -3.13077 -3.09630 0.05046 0.04154 -3.09488 0.00579 -3.13848 -3.14067 -0.00176 3.13877 0.00337 0.00203 -3.13337 3.13959 -0.00186 0.00055 -3.14090 -0.00111 -3.14029 3.13426 -0.00492 0.00049 3.14076 -3.14124 -0.00098 -0.00022 -3.14047 3.13896 -0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 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-0.00019 -0.00033 -0.00057 -0.00071 -0.00023 -0.00056 0.00018 -0.00015 -0.00107 -0.00071 -0.00091 -0.00055 -0.00001 -0.00001 0.00000 0.00001 -0.00011 0.00001 -0.00015 -0.00004 0.00004 0.00002 0.00006 0.00005 0.00006 -0.00003 0.00037 0.00028 -0.00056 -0.00056 -0.00091 -0.00091 -0.00001 0.00001 -0.00001 0.00000 0.00012 0.00021 0.00000 0.00009 -0.00073 -0.00110 -0.00073 -0.00110 -0.00448 -0.00495 -0.00411 -0.00458 -0.00038 -0.00017 0.00006 0.00027 0.00016 -0.00045 -0.00028 -0.00089 0.00010 0.00007 -0.00010 -0.00012 0.00012 -0.00012 0.00073 0.00049 -0.00008 0.00007 -0.00005 0.00010 0.00007 -0.00008 0.00031 0.00016 3.73215 2.78575 2.70606 2.66182 2.72104 2.66016 2.80903 2.66638 2.81335 2.67177 2.61925 2.67586 2.07042 2.67434 2.07046 2.67458 2.07099 2.67550 2.06492 2.72540 2.07949 2.68094 2.07054 2.67691 2.07049 2.07038 2.07036 2.60991 2.06713 2.76632 2.07455 2.70189 2.70718 2.66157 2.65388 2.06868 2.66887 2.06637 2.67519 2.06930 2.06885 1.88359 2.29040 2.10920 1.89464 2.27279 2.11575 1.90717 2.09586 2.28015 1.89280 2.07763 2.31274 1.84656 2.14160 2.29502 2.07277 2.11300 2.09742 2.07710 2.10810 2.09798 2.07750 2.11707 2.08861 2.08741 2.12693 2.06884 2.25354 2.02920 2.00044 2.10461 2.09182 2.08676 2.09938 2.09377 2.09004 2.10643 2.08972 2.08703 2.10909 2.08600 2.08810 2.12737 2.06683 2.08898 2.21446 2.04707 2.02165 2.13375 2.12944 2.01999 2.11428 2.02687 2.14204 2.13499 2.07039 2.07779 2.08762 2.09419 2.10138 2.09534 2.09164 2.09620 2.08639 2.08891 2.10788 -0.00074 3.13864 3.14103 -0.00279 0.00239 3.14138 -3.13936 -0.00037 3.14130 -0.00061 -0.00010 3.14118 -0.00119 3.13688 -3.14080 -0.00273 -3.13826 0.00262 0.00087 -3.14144 -0.00306 3.13711 3.14150 -0.00152 0.00074 -3.14065 3.13910 -0.00229 0.00258 -3.13742 -3.13484 0.00836 0.00257 -3.13568 3.13963 0.00138 -3.12865 0.00891 0.01111 -3.13451 0.00018 -3.14158 -3.14110 0.00033 0.00113 3.14144 -3.13975 0.00056 -0.00067 3.14127 3.14072 -0.00052 -0.00063 -3.14138 3.13773 -0.00302 -3.13313 0.00972 0.01245 -3.12789 0.00021 3.14145 -3.14122 0.00002 -0.00127 3.13948 -3.14159 -0.00083 -3.13403 0.01099 0.00630 -3.13187 -3.10078 0.04551 0.03742 -3.09946 0.00541 -3.13865 -3.14061 -0.00149 3.13893 0.00292 0.00175 -3.13425 3.13969 -0.00179 0.00046 -3.14102 -0.00099 -3.14041 3.13500 -0.00442 0.00041 3.14083 -3.14130 -0.00088 -0.00015 -3.14055 3.13926 -0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.030771 0.004559 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.090692e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 19 3 4 7 5 8 6 9 6 10 11 12 24 13 25 14 26 15 27 16 28 14 29 15 30 31 32 17 33 18 34 19 20 21 22 35 23 36 23 37 38 1.975 1.4742 1.432 1.4086 1.4399 1.4077 1.4865 1.411 1.4888 1.4138 1.386 1.416 1.0956 1.4152 1.0956 1.4153 1.0959 1.4158 1.0927 1.4422 1.1004 1.4187 1.0957 1.4166 1.0957 1.0956 1.0956 1.3811 1.0939 1.4639 1.0978 1.4298 1.4326 1.4084 1.4044 1.0947 1.4123 1.0935 1.4157 1.095 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 12 3 3 13 4 4 14 5 5 15 6 6 16 7 7 14 8 8 15 9 9 12 10 10 13 11 11 17 16 16 18 17 17 19 1 1 18 18 18 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 3 4 4 4 5 5 5 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 4 7 7 5 8 8 6 9 9 6 10 10 5 11 11 12 24 24 13 25 25 14 26 26 15 27 27 16 28 28 14 29 29 15 30 30 12 31 31 13 32 32 17 33 33 18 34 34 19 20 20 18 21 21 22 35 35 23 36 36 23 37 37 22 38 38 107.9215 131.2305 120.848 108.5552 130.221 121.2237 109.2733 120.0839 130.6426 108.4495 119.0395 132.5105 105.8002 122.7041 131.4957 118.7611 121.0659 120.173 119.009 120.7855 120.2055 119.0319 121.2993 119.6688 119.6 121.8639 118.5358 129.1192 116.2649 114.6154 120.5855 119.852 119.5625 120.2857 119.9638 119.7505 120.6896 119.7322 119.5782 120.8418 119.5189 119.6393 121.8892 118.4213 119.6895 126.879 117.2891 115.8315 122.2542 122.0088 115.7364 121.1403 116.1291 122.7304 122.3259 118.626 119.0472 119.6115 119.9881 120.4004 120.0547 119.8418 120.1033 119.541 119.6867 120.7723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 4 7 7 3 3 7 7 3 3 4 4 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 6 6 4 4 5 5 2 2 24 24 3 3 25 25 4 4 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 11 11 33 33 16 16 34 34 17 17 20 20 17 17 19 19 1 1 18 18 18 18 35 35 19 19 36 36 20 20 37 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 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 23 23 23 5 8 5 8 6 9 6 9 12 24 12 24 6 10 6 10 13 25 13 25 5 11 5 11 14 26 14 26 4 11 4 11 15 27 15 27 16 28 16 28 14 29 14 29 15 30 15 30 12 31 12 31 13 32 13 32 17 33 17 33 9 31 9 31 10 32 10 32 18 34 18 34 19 20 19 20 1 21 1 21 22 35 22 35 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 -0.0496 179.8156 179.9636 -0.1712 0.1512 179.989 -179.8604 -0.0226 179.9795 -0.0377 -0.0059 179.9769 -0.0708 179.7088 -179.9504 -0.1708 -179.7966 0.1602 0.054 -179.9893 -0.1911 179.7203 179.9939 -0.0947 0.0454 -179.9419 179.8436 -0.1437 0.1586 -179.7419 -179.58 0.5195 0.1608 -179.6289 179.8772 0.0875 -179.1973 0.5511 0.6889 -179.5627 0.0109 -179.9987 -179.9721 0.0183 0.0712 179.991 -179.8858 0.0341 -0.0407 179.9801 179.9469 -0.0323 -0.039 -179.9862 179.7577 -0.1895 -179.4831 0.5888 0.7652 -179.1629 0.0125 179.9917 -179.9779 0.0013 -0.0798 179.8672 -179.9998 -0.0527 -179.5248 0.693 0.4024 -179.3798 -177.405 2.8914 2.38 -177.3236 0.3316 -179.8216 -179.9474 -0.1006 179.8381 0.1931 0.1163 -179.5287 179.8855 -0.1065 0.0316 -179.9605 -0.0634 -179.9252 179.5801 -0.2816 0.028 179.9521 -179.98 -0.0559 -0.0125 -179.9357 179.8489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.13939999999974 AuxInfo=1/0/N:22,12,13,14,15,23,16,20,17,7,8,9,10,11,21,18,2,3,4,5,6,19,1/E:(2,3)(4,5)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9s12;s10s13;s11;s16;s17;s1s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.471565 0.000000 8.324129 1.471666 0.000000 7.304187 1.433830 2.350027 0.000000 7.027208 2.356166 1.436784 2.362604 0.000000 6.228195 2.385540 2.382181 1.488746 1.485097 0.000000 9.656804 1.384256 2.600843 2.451275 3.716517 3.699066 0.000000 9.370781 2.596124 1.383945 3.708839 2.455734 3.696541 3.286343 0.000000 7.535962 2.444620 3.664085 1.384976 3.727359 2.608230 2.842256 4.972169 0.000000 6.965820 3.665552 2.440388 3.729782 1.384772 2.612274 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-2.3739 13.5048 2.7100 -16.2148 -6.0061 4.7873 -2.3739 -104.7458 -83.9307 53.7958 -83.5468 -68.7472 27.0174 -24.4220 -27.6494 19.5843 -6.8992 -10522.2078 -2647.6654 -779.0837 -713.0212 307.5223 -505.6771 296.7586 317.7651 307.4597 -2427.5125 -2244.8906 -652.7038 35.7378 116.3987 -181.6660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.13939999999974 AuxInfo=1/0/N:22,12,13,14,15,23,16,20,17,7,8,9,10,11,21,18,2,3,4,5,6,19,1/E:(2,3)(4,5)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9s12;s10s13;s11;s16;s17;s1s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.963781 0.000000 9.074083 1.474159 0.000000 7.617918 1.431986 2.350082 0.000000 7.825510 2.365890 1.439913 2.373009 0.000000 6.737512 2.380212 2.376257 1.486479 1.488765 0.000000 10.071591 1.408572 2.625714 2.470465 3.749874 3.717590 0.000000 10.303033 2.614340 1.407694 3.730226 2.481214 3.717173 3.311575 0.000000 7.542716 2.463149 3.688639 1.410986 3.763879 2.633008 2.861554 5.014420 0.000000 8.032817 3.697508 2.459408 3.772186 1.413835 2.657061 5.026138 2.856113 5.142677 0.000000 5.352626 3.697825 3.738326 2.521334 2.621437 1.386044 4.955299 5.031264 3.155838 3.362486 0.000000 10.002658 2.430749 3.859430 2.824189 4.742858 4.291635 1.416007 4.705123 2.462816 6.114092 5.292221 0.000000 10.443847 3.855202 2.432406 4.734545 2.840423 4.305423 4.706896 1.415202 6.108324 2.463243 5.438180 6.082506 0.000000 8.829429 2.815649 4.267919 2.435635 4.747389 3.872438 2.462129 5.399878 1.415329 6.160993 4.556669 1.418689 6.670835 0.000000 9.400840 4.268437 2.812258 4.746854 2.445595 3.892433 5.404422 2.455897 6.157055 1.415815 4.752775 6.671668 1.416556 6.986585 0.000000 4.620720 4.932268 4.642196 3.901301 3.282427 2.554133 6.265339 5.755753 4.594708 3.434236 1.442224 6.707170 5.826034 5.998381 4.829887 0.000000 3.263860 6.151081 5.990421 4.979607 4.655580 3.785965 7.423445 7.133066 5.395388 4.772598 2.468188 7.696556 7.192268 6.807144 6.144302 1.381100 0.000000 2.977475 7.472674 7.144014 6.376709 5.739481 5.092549 8.788389 8.162937 6.855147 5.548826 3.855886 9.130713 8.011908 8.268193 6.810184 2.544991 1.463872 0.000000 1.974977 8.684774 8.473477 7.493860 7.094171 6.317607 9.949035 9.543082 7.782719 6.969938 4.997051 10.157443 9.433033 9.171490 8.238218 3.832618 2.534003 1.429779 0.000000 4.281353 7.827829 7.232841 6.926308 5.793295 5.506740 9.208384 8.052782 7.637561 5.254606 4.495153 9.745244 7.656290 9.046266 6.334456 3.054590 2.533449 1.432582 2.423926 0.000000 2.886917 9.951883 9.627867 8.813924 8.214180 7.572509 11.250103 10.610278 9.165644 7.912928 6.297620 11.517562 10.360700 10.561271 9.084445 5.033346 3.834829 2.491105 1.408442 2.815363 0.000000 4.779241 9.202345 8.542159 8.327572 7.106246 6.899471 10.590460 9.276721 9.036611 6.435167 5.898322 11.147870 8.755520 10.446873 7.382016 4.458381 3.828034 2.485196 2.806231 1.404373 2.443401 0.000000 4.226450 10.186193 9.661322 9.185538 8.222284 7.826604 11.543974 10.493736 9.730018 7.684380 6.680932 11.972552 10.059903 11.144148 8.708940 5.288668 4.343326 2.879458 2.438046 2.442893 1.412307 1.415652 0.000000 11.085892 2.185674 2.950454 3.469019 4.291452 4.564885 1.095618 3.150860 3.957147 5.406273 5.876173 2.182880 4.556938 3.454066 5.504982 7.114035 8.335006 9.656484 10.868488 9.968974 12.137240 11.327395 12.349648 0.000000 11.246960 2.926206 2.181935 4.260437 3.477186 4.556369 3.136466 1.095642 5.386408 3.951749 5.919659 4.544945 2.182523 5.491466 3.449074 6.757446 8.125087 9.205171 10.570152 9.136302 11.666121 10.369208 11.578080 2.621796 0.000000 6.657708 3.465947 4.539933 2.190568 4.321377 2.954739 3.957358 5.918464 1.095921 5.605428 2.969481 3.451244 6.900949 2.177093 6.766179 4.319764 4.863898 6.321555 7.100223 7.266125 8.503547 8.638570 9.194513 5.052908 6.386410 0.000000 7.306093 4.562236 3.466520 4.353173 2.196375 3.001459 5.941367 3.948244 5.626873 1.092708 3.244948 6.920919 3.439900 6.788395 2.162555 2.856847 4.076342 4.650083 6.077912 4.218597 6.933648 5.359104 6.631244 6.412813 5.043798 5.900394 0.000000 4.934135 4.069566 4.458175 2.689161 3.548818 2.117056 5.139067 5.826590 2.787852 4.433911 1.100416 5.175647 6.389186 4.188138 5.804283 2.147793 2.635853 4.099440 4.997068 5.021664 6.377793 6.391736 6.978648 6.157721 6.617777 2.247451 4.343518 0.000000 10.977121 3.426331 4.785542 3.919785 5.778296 5.386077 2.179482 5.453808 3.449741 7.123492 6.377930 1.095682 6.862707 2.178768 7.580446 7.797994 8.765671 10.206704 11.207701 10.838801 12.576881 12.241789 13.055900 2.512069 5.104673 4.346700 7.968528 6.213813 0.000000 11.477184 4.777339 3.427859 5.767088 3.935998 5.399438 5.450447 2.179941 7.115846 3.451131 6.528917 6.859180 1.095658 7.577064 2.178861 6.865127 8.218940 8.968160 10.395062 8.511067 11.262524 9.532071 10.874456 5.110383 2.513653 7.948130 4.333502 7.484797 7.541638 0.000000 9.031029 3.911183 5.361937 3.429612 5.784681 4.793460 3.449513 6.489532 2.177512 7.194173 5.282990 2.178869 7.766382 1.095599 8.064746 6.703469 7.355418 8.816358 9.593014 9.712332 10.998499 11.098691 11.692123 4.351734 6.541932 2.501153 7.764851 4.723879 2.500068 8.668145 0.000000 9.755863 5.362569 3.907818 5.785492 3.436241 4.814433 6.493899 3.444926 7.190289 2.175635 5.504113 7.767200 2.177603 8.064680 1.095590 5.327820 6.547581 6.997966 8.412522 6.306804 9.111307 7.191097 8.571494 6.555111 4.349313 7.741446 2.477631 6.590379 8.671559 2.502058 9.137407 0.000000 5.370205 5.087999 4.476989 4.314765 3.039071 2.839642 6.483156 5.385673 5.251548 2.745391 2.185934 7.130633 5.207420 6.608208 4.055015 1.093875 2.144889 2.810094 4.227144 2.766781 5.226185 4.118840 5.184912 7.210308 6.448441 5.155013 1.939901 3.116606 8.225354 6.184427 7.416555 4.404102 0.000000 2.696091 6.293919 6.385853 4.983920 5.170344 4.043540 7.452987 7.637379 5.105108 5.533765 2.658033 7.521529 7.870821 6.476596 6.939945 2.122002 1.097805 2.179120 2.714648 3.485472 4.120439 4.662891 4.922036 8.439868 8.562873 4.386306 4.970244 2.349382 8.549352 8.932129 6.878447 7.445753 3.097662 0.000000 5.155305 7.143974 6.404688 6.392569 4.975907 4.921715 8.545901 7.119188 7.268083 4.283118 4.127526 9.210282 6.635454 8.648428 5.288654 2.732244 2.747320 2.180214 3.420929 1.094702 3.909982 2.159517 3.428975 9.231691 8.211156 7.048753 3.216820 4.860335 10.305047 7.458500 9.407882 5.221568 2.084487 3.827194 0.000000 2.943061 10.855921 10.609181 9.662755 9.210750 8.486014 12.120397 11.631972 9.904453 8.968597 7.169312 12.303622 11.423085 11.276823 10.160388 5.980246 4.705471 3.473344 2.172313 3.908797 1.093476 3.438675 2.180201 13.040111 12.677124 9.165460 8.004851 7.130564 13.343603 12.337060 11.635304 10.201585 6.259452 4.801042 5.003437 0.000000 5.874139 9.614031 8.807023 8.868426 7.397805 7.401024 11.018754 9.392934 9.697572 6.541015 6.543273 11.688588 8.716966 11.092070 7.309770 5.110100 4.700823 3.469901 3.901233 2.168365 3.437609 1.095024 2.181320 11.678347 10.487473 9.393640 5.449774 7.158733 12.783683 9.395460 11.809783 6.959827 4.563107 5.619924 2.480790 4.347815 0.000000 5.058295 11.241652 10.669635 10.265049 9.229962 8.892006 12.608051 11.449454 10.824010 8.614830 7.766524 13.058376 10.941926 12.238309 9.565187 6.364775 5.438088 3.974222 3.428995 3.439025 2.173631 2.188264 1.094786 13.396267 12.539834 10.287356 7.542276 8.073303 14.143322 11.709199 12.785599 9.340226 6.203794 5.997220 4.336698 2.507862 2.525004 0.000000 0.3584217 0.0877123 0.0705024 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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14028 NPrTT= 71766 LenC2= 11699 LenP2D= 36987. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 1.11D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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= 249 249 249 249 249 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -859.240875777627 -859.356735537948 -0.115859760321 -859.521620872949 -0.164885335001 -859.523950134618 -0.002329261670 -859.539867210046 -0.015917075428 -859.540686992863 -0.000819782817 -859.540694017523 -0.000007024660 -859.540704327309 -0.000010309785 -859.540704596930 -0.000000269622 -859.540704744758 -0.000000147828 -859.540704763456 -0.000000018698 -859.540704765735 -0.000000002279 -859.540704765871 -0.000000000136 -859.540704765891 -0.000000000019 -859.540704766 14 8.471424804943e+02 -5.132450000727e+03 1.854391485666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=593747690. IVT= 226121 IEndB= 226121 NGot= 939524096 MDV= 354768640 LenX= 354768640 LenY= 354700078 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.06084466e-01 -3.64263367e-01 5.07982385e-01 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 35 6 6 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 -0.003547657 0.011796414 -0.014717396 0.017655781 -0.003912304 0.000479872 0.005446001 0.017270945 -0.000692684 0.006371520 -0.016818161 0.000806606 -0.008191245 0.014518804 -0.000670760 -0.034686744 -0.013323245 -0.000352649 -0.010886019 0.000246776 -0.000192464 -0.005590409 -0.009210448 0.000316179 -0.001226089 0.010827379 -0.000481187 0.013259991 -0.009791561 0.000753529 0.031890474 0.011444241 0.000691633 -0.014054418 -0.006659023 0.000120281 -0.013018911 -0.007595460 0.000187741 0.006353784 0.014605622 -0.000570751 0.015035694 -0.003292891 0.000313260 -0.030626401 -0.008482446 0.002608233 0.023392737 0.010286996 0.000439138 -0.011275214 0.004930551 -0.000521802 0.006346109 -0.001408669 0.004584579 -0.002378547 -0.005954857 0.004546068 0.008675243 0.002661680 -0.007333210 0.002401271 -0.008341331 0.008651371 0.008925935 -0.004304447 0.001578666 -0.004371824 -0.003681071 0.000089144 -0.005428751 -0.001319283 -0.000037469 0.003426675 0.004614032 -0.000157178 -0.002725749 -0.006832626 0.000107175 -0.000641282 0.001439595 0.000000777 -0.004308037 0.001858375 -0.000164702 -0.000973527 -0.004647739 0.000181176 -0.001941427 0.004215917 -0.000248595 0.002439499 -0.003880399 0.000174196 0.006524572 0.007970215 -0.000593364 -0.004983548 0.002654748 -0.002770533 -0.002912859 0.000647382 0.002065417 0.000735319 0.000843560 -0.001956072 0.000971464 -0.002223330 0.002918325 0.003916588 -0.001153943 -0.000152550 0.034686744 0.008640884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.556427739763 -859.556580376206 -0.000152636443 -859.556580850207 -0.000000474000 -859.556580892477 -0.000000042271 -859.556580929492 -0.000000037015 -859.556580930356 -0.000000000864 -859.556580931081 -0.000000000725 -859.556580931180 -0.000000000098 -859.556580931148 0.000000000032 -859.556580931 9 8.461520798650e+02 -5.080773485602e+03 1.829017730431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=593747690. IVT= 226121 IEndB= 226121 NGot= 939524096 MDV= 354768640 LenX= 354768640 LenY= 354700078 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -9.971915 -9.943563 -9.928359 -9.926417 -9.926219 -9.925930 -9.923855 -9.922623 -9.922088 -9.920422 -9.916924 -9.914094 -9.912661 -9.912341 -9.911755 -9.910647 -9.909631 -9.909347 -9.909112 -9.908711 -9.908145 -9.907756 -0.814511 -0.810857 -0.769112 -0.755078 -0.752457 -0.731572 -0.708625 -0.689531 -0.679520 -0.676652 -0.650162 -0.647688 -0.600400 -0.579450 -0.564281 -0.549373 -0.534187 -0.525708 -0.516977 -0.500023 -0.476880 -0.461425 -0.450371 -0.438885 -0.432513 -0.420072 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15.954548 15.955844 15.954244 15.953420 15.955468 15.953251 15.954058 15.953517 15.952637 15.952041 15.954372 15.951971 15.951679 15.955757 15.954509 15.955800 15.954523 15.955726 15.954900 15.956143 1.467578 1.363663 1.494024 0.968190 1.449701 1.532113 1.574613 1.626410 1.474543 1.625732 1.661583 1.659344 1.539526 1.451554 1.489468 1.521557 1.493288 1.397386 1.435879 1.250071 1.045608 1.221592 1.203358 1.370278 1.247545 1.363633 1.297994 1.323174 1.333672 1.256695 1.170467 1.341280 1.468017 0.898494 1.375809 1.004412 1.228140 1.264771 1.399563 1.379573 0.965674 1.456948 1.383287 1.002418 1.490448 1.462535 0.847937 1.051089 0.796952 1.093475 1.153921 1.103851 1.102520 1.238126 1.261079 1.354808 1.383973 1.369722 1.444938 1.459804 1.479048 1.451748 1.512858 1.376073 0.399560 0.375445 0.363193 1.113406 1.697148 1.206346 1.209862 1.246665 1.195739 1.620035 1.314011 1.224948 1.126759 1.092612 1.219188 1.834832 1.174266 1.161889 1.129804 1.300954 1.490616 1.400587 1.590061 1.143173 1.306545 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2.637296 2.818897 2.879325 2.756998 2.819573 2.772252 2.998813 3.032830 2.720088 2.888055 2.874173 2.885947 2.854301 2.873641 2.901247 2.952282 3.520958 57.409929 57.406023 57.406837 57.405761 57.408685 57.404576 57.404862 57.405307 57.402933 57.405377 57.403518 57.398126 57.398669 57.400424 57.406453 57.395804 57.395834 57.392558 57.391935 57.389234 57.380988 57.383836 8.461520798650D+02 PT7678.100S 2018-02-15T17:25:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br C C 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 0.020114 0.173931 0.152794 0.048670 0.095138 0.392751 -0.419811 -0.432423 -0.395579 -0.328008 -0.385948 -0.244568 -0.235447 -0.255821 -0.302188 -0.103581 -0.363374 0.492964 -0.424012 -0.403574 -0.202218 -0.232698 -0.233691 0.252555 0.254714 0.246352 0.214064 0.238780 0.231691 0.231732 0.230701 0.231794 0.206622 0.256979 0.262552 0.251429 0.236356 0.240261 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0.20586 0.04730 0.23617 1.17436 0.81401 0.75010 0.55969 0.93017 0.92283 0.76541 0.13269 0.09103 0.23470 1.17436 0.81398 0.75103 0.55096 0.93967 0.91099 0.76603 0.20040 0.00036 0.23898 1.17437 0.81387 0.75128 0.58271 0.92317 0.93283 0.75535 0.01403 0.17194 0.23761 1.17442 0.81413 0.75556 0.52737 0.93527 0.90519 0.75834 0.14186 -0.01059 0.23929 1.17442 0.81412 0.75543 0.53466 0.91474 0.92728 0.75755 -0.00082 0.11931 0.24077 1.17441 0.81413 0.75416 0.52935 0.90776 0.92969 0.76479 -0.01553 0.14836 0.24666 1.17440 0.81411 0.75273 0.53217 0.91756 0.92061 0.76636 0.03728 0.11428 0.24555 1.17438 0.81388 0.75606 0.51262 0.92139 0.93435 0.75717 0.01430 0.06134 0.22801 1.17439 0.81389 0.75393 0.56177 0.90915 0.94355 0.75172 -0.01061 0.15914 0.24615 1.17436 0.81387 0.75562 0.42521 0.91425 0.90249 0.78563 -0.14854 -0.37947 0.18951 1.17454 0.81383 0.74209 0.74882 0.94462 0.74810 0.82011 0.12963 -0.00836 0.27661 1.17438 0.81399 0.75216 0.56236 0.93769 0.91010 0.76236 0.12176 0.11299 0.23851 1.17439 0.81405 0.75632 0.52246 0.91648 0.93039 0.76798 0.05537 0.04346 0.22040 1.17440 0.81411 0.75395 0.53094 0.91327 0.93887 0.75733 -0.01663 0.13795 0.24136 1.17442 0.81414 0.75706 0.53226 0.94194 0.90395 0.75461 0.13718 -0.01665 0.23834 0.51651 0.23787 0.51644 0.23537 0.51722 0.24344 0.52127 0.26011 0.51662 0.25582 0.51589 0.25602 0.51588 0.25542 0.51587 0.25677 0.51606 0.25800 0.52161 0.27088 0.51157 0.26033 0.51767 0.25689 0.51247 0.23566 0.51504 0.25173 0.51435 0.24659 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 Br C C 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 -0.002438 0.148271 0.133607 0.034127 0.131912 0.353817 -0.402022 -0.415988 -0.374990 -0.346777 -0.357149 -0.240855 -0.237463 -0.253772 -0.275050 -0.173488 -0.303074 0.567052 -0.389982 -0.386284 -0.201312 -0.245540 -0.237235 0.245626 0.248195 0.239340 0.218621 0.227556 0.228087 0.228693 0.227362 0.225945 0.207508 0.228103 0.225441 0.251870 0.233226 0.239060 0.00000 3.12601371e-01 -6.90791659e-01 8.29098836e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7946 -1.7558 0.2107 1.9387 -116.9525 -130.0820 -153.3238 -8.4619 1.8949 -4.7108 16.5003 3.3708 -19.8710 -8.4619 1.8949 -4.7108 -95.8309 -148.5830 -32.8805 -81.4535 -84.0546 -1.6624 -49.8478 -44.0078 -5.2316 6.5865 -10963.3434 -3522.9168 -302.8330 -1079.6108 90.7423 -1006.2769 187.8787 13.2323 314.4239 -2642.5263 -2414.3009 -729.2299 26.7023 10.8470 -330.8016 0 -859.5565809 6.38E-9 2.491E-6 12.2675455,2.5060778,-14.7736233,-6.2911966,1.4088244,-3.5023831 C01 [X(C22H15Br1)] 0.3126014 -0.6907917 0.0829099 @ -0.000003615 -0.000003928 0.000001706 0.000001611 -0.000000126 0.000006772 0.000000819 0.000000166 -0.000005927 0.000001714 -0.000000514 -0.000002795 -0.000001961 0.000003364 0.000002771 -0.000003339 -0.000001849 0.000003760 -0.000001713 0.000002768 0.000003611 0.000001457 -0.000004224 -0.000000308 -0.000003547 0.000000966 0.000000551 0.000001737 -0.000001908 0.000002228 0.000001294 0.000000338 -0.000002695 -0.000001860 -0.000004105 0.000002903 -0.000004036 0.000001078 0.000000300 0.000003216 0.000000964 0.000002241 0.000004458 0.000001727 -0.000001363 -0.000002268 -0.000003192 0.000001910 0.000003435 0.000000078 -0.000001244 0.000003607 0.000001618 -0.000002170 0.000005960 0.000003686 -0.000004440 -0.000005873 -0.000001092 -0.000000138 -0.000002215 0.000001550 -0.000001810 0.000005583 0.000002753 -0.000001002 -0.000003917 -0.000002467 -0.000002413 0.000000414 -0.000001009 0.000001065 0.000000260 0.000000157 0.000001563 -0.000000401 0.000000209 0.000002029 0.000002288 0.000001423 -0.000001583 -0.000001621 0.000000316 -0.000000010 -0.000000089 0.000000009 0.000002339 0.000001320 -0.000000603 0.000000230 -0.000000979 -0.000000367 0.000002777 0.000000200 -0.000000491 -0.000000849 0.000003281 -0.000004298 -0.000001546 -0.000001659 0.000002253 -0.000000010 -0.000004404 0.000002511 -0.000000759 -0.000000332 0.000000551 -0.000002521 0.000000436 0.000000027 -0.000002319 0.000000736 0.000001659 -0.000002853 344.13939999999974 AuxInfo=1/0/N:22,12,13,14,15,23,16,20,17,7,8,9,10,11,21,18,2,3,4,5,6,19,1/E:(2,3)(4,5)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9s12;s10s13;s11;s16;s17;s1s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000252795 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C22H15Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.13939999999974 0 1 AuxInfo=1/0/N:22,12,13,14,15,23,16,20,17,7,8,9,10,11,21,18,2,3,4,5,6,19,1/E:(2,3)(4,5)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9s12;s10s13;s11;s16;s17;s1s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29649.inp" -scrdir="/scratch/" chk=000252795-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 000252795 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 79 12 12 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 78.9183361 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 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000130 0.000032 0.137926 0.027980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.708340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.0470914968 261 607 261 77 77 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 38 38 38 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 0 344.13939999999974 AuxInfo=1/0/N:22,12,13,14,15,23,16,20,17,7,8,9,10,11,21,18,2,3,4,5,6,19,1/E:(2,3)(4,5)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9s12;s10s13;s11;s16;s17;s1s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.963781 0.000000 9.074083 1.474160 0.000000 7.617918 1.431987 2.350082 0.000000 7.825511 2.365889 1.439913 2.373009 0.000000 6.737513 2.380211 2.376257 1.486478 1.488765 0.000000 10.071592 1.408572 2.625714 2.470466 3.749874 3.717590 0.000000 10.303034 2.614340 1.407694 3.730226 2.481214 3.717173 3.311575 0.000000 7.542716 2.463149 3.688639 1.410985 3.763878 2.633007 2.861554 5.014419 0.000000 8.032818 3.697508 2.459407 3.772185 1.413835 2.657061 5.026138 2.856113 5.142676 0.000000 5.352627 3.697825 3.738326 2.521334 2.621437 1.386045 4.955299 5.031264 3.155838 3.362486 0.000000 10.002659 2.430749 3.859430 2.824190 4.742858 4.291634 1.416007 4.705123 2.462816 6.114092 5.292221 0.000000 10.443848 3.855202 2.432405 4.734544 2.840423 4.305423 4.706896 1.415202 6.108324 2.463243 5.438180 6.082506 0.000000 8.829430 2.815649 4.267920 2.435636 4.747389 3.872438 2.462129 5.399878 1.415330 6.160993 4.556670 1.418689 6.670836 0.000000 9.400840 4.268437 2.812257 4.746853 2.445596 3.892433 5.404422 2.455897 6.157055 1.415815 4.752775 6.671668 1.416556 6.986586 0.000000 4.620720 4.932268 4.642196 3.901301 3.282427 2.554133 6.265339 5.755753 4.594707 3.434236 1.442224 6.707170 5.826034 5.998381 4.829886 0.000000 3.263861 6.151081 5.990421 4.979607 4.655580 3.785965 7.423446 7.133066 5.395388 4.772599 2.468188 7.696556 7.192269 6.807144 6.144302 1.381100 0.000000 2.977475 7.472675 7.144014 6.376709 5.739482 5.092550 8.788390 8.162938 6.855148 5.548826 3.855886 9.130714 8.011909 8.268194 6.810184 2.544991 1.463872 0.000000 1.974977 8.684775 8.473477 7.493860 7.094171 6.317608 9.949036 9.543083 7.782719 6.969938 4.997051 10.157443 9.433034 9.171490 8.238219 3.832619 2.534003 1.429779 0.000000 4.281354 7.827829 7.232841 6.926308 5.793295 5.506741 9.208385 8.052783 7.637561 5.254606 4.495153 9.745245 7.656290 9.046266 6.334456 3.054590 2.533449 1.432582 2.423926 0.000000 2.886917 9.951883 9.627867 8.813924 8.214180 7.572510 11.250103 10.610278 9.165644 7.912929 6.297620 11.517562 10.360700 10.561272 9.084445 5.033346 3.834829 2.491105 1.408443 2.815362 0.000000 4.779242 9.202345 8.542159 8.327571 7.106247 6.899472 10.590460 9.276721 9.036611 6.435167 5.898321 11.147870 8.755521 10.446874 7.382017 4.458382 3.828034 2.485196 2.806232 1.404373 2.443401 0.000000 4.226450 10.186192 9.661322 9.185537 8.222284 7.826603 11.543973 10.493736 9.730017 7.684380 6.680932 11.972551 10.059903 11.144148 8.708940 5.288668 4.343326 2.879457 2.438045 2.442893 1.412306 1.415652 0.000000 11.085892 2.185673 2.950454 3.469019 4.291451 4.564885 1.095618 3.150859 3.957147 5.406273 5.876173 2.182880 4.556938 3.454066 5.504981 7.114034 8.335006 9.656485 10.868488 9.968975 12.137240 11.327395 12.349647 0.000000 11.246961 2.926205 2.181935 4.260437 3.477187 4.556369 3.136465 1.095642 5.386408 3.951749 5.919659 4.544946 2.182523 5.491467 3.449074 6.757446 8.125087 9.205172 10.570153 9.136303 11.666122 10.369209 11.578080 2.621796 0.000000 6.657708 3.465947 4.539934 2.190568 4.321377 2.954739 3.957358 5.918464 1.095921 5.605428 2.969481 3.451244 6.900949 2.177093 6.766178 4.319763 4.863898 6.321555 7.100223 7.266125 8.503547 8.638569 9.194512 5.052908 6.386410 0.000000 7.306094 4.562236 3.466520 4.353173 2.196375 3.001459 5.941367 3.948245 5.626872 1.092709 3.244947 6.920919 3.439901 6.788395 2.162555 2.856847 4.076342 4.650083 6.077912 4.218597 6.933648 5.359104 6.631243 6.412813 5.043798 5.900393 0.000000 4.934135 4.069567 4.458176 2.689161 3.548819 2.117057 5.139068 5.826591 2.787852 4.433912 1.100417 5.175647 6.389186 4.188138 5.804283 2.147794 2.635854 4.099441 4.997069 5.021665 6.377793 6.391736 6.978648 6.157721 6.617778 2.247451 4.343518 0.000000 10.977122 3.426332 4.785542 3.919786 5.778296 5.386077 2.179483 5.453808 3.449742 7.123492 6.377931 1.095683 6.862707 2.178768 7.580446 7.797994 8.765671 10.206705 11.207702 10.838802 12.576882 12.241790 13.055900 2.512069 5.104673 4.346701 7.968528 6.213813 0.000000 11.477183 4.777339 3.427858 5.767087 3.935998 5.399438 5.450447 2.179941 7.115845 3.451130 6.528916 6.859180 1.095657 7.577064 2.178860 6.865126 8.218940 8.968159 10.395062 8.511066 11.262524 9.532070 10.874455 5.110383 2.513653 7.948129 4.333502 7.484797 7.541638 0.000000 9.031029 3.911184 5.361937 3.429612 5.784681 4.793460 3.449513 6.489531 2.177512 7.194173 5.282990 2.178868 7.766382 1.095599 8.064746 6.703469 7.355419 8.816359 9.593014 9.712333 10.998499 11.098692 11.692123 4.351734 6.541932 2.501154 7.764851 4.723879 2.500069 8.668144 0.000000 9.755863 5.362569 3.907818 5.785492 3.436242 4.814433 6.493900 3.444927 7.190288 2.175635 5.504112 7.767201 2.177604 8.064680 1.095590 5.327819 6.547581 6.997965 8.412522 6.306804 9.111306 7.191096 8.571494 6.555111 4.349314 7.741445 2.477631 6.590379 8.671559 2.502058 9.137407 0.000000 5.370206 5.087999 4.476989 4.314764 3.039071 2.839642 6.483156 5.385674 5.251547 2.745392 2.185933 7.130633 5.207421 6.608208 4.055016 1.093875 2.144888 2.810094 4.227144 2.766781 5.226185 4.118841 5.184912 7.210308 6.448442 5.155012 1.939901 3.116606 8.225354 6.184426 7.416555 4.404102 0.000000 2.696092 6.293919 6.385852 4.983919 5.170344 4.043540 7.452987 7.637379 5.105107 5.533765 2.658032 7.521529 7.870820 6.476595 6.939945 2.122001 1.097805 2.179120 2.714648 3.485473 4.120439 4.662891 4.922035 8.439867 8.562872 4.386306 4.970243 2.349382 8.549352 8.932128 6.878446 7.445752 3.097661 0.000000 5.155305 7.143974 6.404688 6.392568 4.975907 4.921715 8.545901 7.119188 7.268083 4.283118 4.127525 9.210282 6.635454 8.648428 5.288654 2.732244 2.747320 2.180214 3.420929 1.094702 3.909982 2.159517 3.428974 9.231691 8.211156 7.048752 3.216821 4.860335 10.305047 7.458500 9.407882 5.221568 2.084488 3.827193 0.000000 2.943061 10.855921 10.609181 9.662754 9.210750 8.486014 12.120397 11.631972 9.904452 8.968597 7.169312 12.303622 11.423085 11.276822 10.160388 5.980246 4.705471 3.473343 2.172313 3.908796 1.093476 3.438675 2.180201 13.040111 12.677124 9.165459 8.004851 7.130564 13.343604 12.337059 11.635304 10.201584 6.259452 4.801042 5.003437 0.000000 5.874138 9.614030 8.807023 8.868425 7.397805 7.401024 11.018754 9.392934 9.697571 6.541015 6.543272 11.688587 8.716967 11.092070 7.309770 5.110099 4.700822 3.469900 3.901232 2.168364 3.437608 1.095023 2.181320 11.678346 10.487473 9.393639 5.449773 7.158732 12.783683 9.395459 11.809782 6.959827 4.563106 5.619923 2.480790 4.347814 0.000000 5.058295 11.241652 10.669635 10.265048 9.229962 8.892006 12.608051 11.449454 10.824009 8.614830 7.766523 13.058376 10.941926 12.238309 9.565186 6.364774 5.438087 3.974221 3.428995 3.439024 2.173630 2.188264 1.094786 13.396267 12.539834 10.287355 7.542275 8.073302 14.143322 11.709198 12.785599 9.340225 6.203794 5.997220 4.336697 2.507861 2.525003 0.000000 C22H15Br 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 0 344.13939999999974 AuxInfo=1/0/N:22,12,13,14,15,23,16,20,17,7,8,9,10,11,21,18,2,3,4,5,6,19,1/E:(2,3)(4,5)(10,11)(12,13)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s5;s6;s7;s8;s9s12;s10s13;s11;s16;s17;s1s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3584217 0.0877123 0.0705024 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= 14028 NPrTT= 71766 LenC2= 11699 LenP2D= 36987. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 261 RedAO= T EigKep= 1.11D-04 NBF= 261 NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261 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= 249 249 249 249 249 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -859.281232900587 -859.383977914174 -0.102745013587 -859.532492805111 -0.148514890938 -859.530907205075 0.001585600037 -859.555253918047 -0.024346712973 -859.556289299954 -0.001035381907 -859.556567504197 -0.000278204243 -859.556595618675 -0.000028114478 -859.556597516112 -0.000001897437 -859.556597919370 -0.000000403259 -859.556597952640 -0.000000033270 -859.556597961707 -0.000000009067 -859.556597962080 -0.000000000373 -859.556597962052 0.000000000028 -859.556597962057 -0.000000000005 -859.556597962 15 8.461518419113e+02 -5.080772781844e+03 1.829017250474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=593748118. IVT= 226549 IEndB= 226549 NGot= 939524096 MDV= 354768212 LenX= 354768212 LenY= 354699650 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523451 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=593533069. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34191 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 116 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 3.46D+03 5.46D+01. AX will form 116 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 6.23D+02 4.65D+00. 114 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 5.20D+00 2.62D-01. 114 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.09D-03 3.00D-03. 88 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 4.17D-07 4.71D-05. 16 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 6.49D-11 4.69D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 7.77D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 564 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 594.884 38.054 346.893 1.649 -0.447 92.191 1323.762 71.575 726.073 5.319 -1.244 138.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3721.400S 2018-02-15T17:41:19.000+01:00 -9.97192 -9.94357 -9.92836 -9.92642 -9.92622 -9.92593 -9.92386 -9.92263 -9.92210 -9.92042 -9.91693 -9.91410 -9.91266 -9.91235 -9.91176 -9.91065 -9.90963 -9.90935 -9.90912 -9.90872 -9.90815 -9.90776 -0.81451 -0.81086 -0.76911 -0.75508 -0.75246 -0.73158 -0.70863 -0.68953 -0.67952 -0.67665 -0.65016 -0.64769 -0.60040 -0.57945 -0.56428 -0.54938 -0.53419 -0.52571 -0.51698 -0.50003 -0.47689 -0.46143 -0.45037 -0.43889 -0.43252 -0.42007 -0.41102 -0.40200 -0.39407 -0.39267 -0.38541 -0.37949 -0.37717 -0.36654 -0.36383 -0.36065 -0.35930 -0.34162 -0.33110 -0.31912 -0.31699 -0.31528 -0.31325 -0.30743 -0.29421 -0.29086 -0.28476 -0.27626 -0.25915 -0.25599 -0.23892 -0.22879 -0.22842 -0.19738 -0.18620 -0.11381 -0.06275 -0.05757 -0.05396 -0.05097 -0.03141 -0.00427 0.00141 0.03522 0.03651 0.05259 0.05467 0.05932 0.09361 0.09569 0.09955 0.10407 0.11024 0.11695 0.11754 0.12117 0.12473 0.12793 0.12981 0.13332 0.15040 0.15975 0.16631 0.17112 0.18629 0.18819 0.19232 0.20039 0.20485 0.21148 0.21850 0.22018 0.22522 0.23342 0.23692 0.24223 0.25020 0.25828 0.26633 0.26761 0.27029 0.27992 0.28116 0.28363 0.28701 0.29730 0.30065 0.30604 0.31394 0.32016 0.32327 0.32812 0.33091 0.33853 0.34255 0.34817 0.35170 0.35483 0.35758 0.35877 0.36148 0.36599 0.37097 0.37647 0.37745 0.37926 0.38221 0.38275 0.39314 0.39373 0.39412 0.39606 0.40264 0.40609 0.41137 0.41328 0.41820 0.42327 0.43349 0.43680 0.43981 0.45013 0.45654 0.45934 0.46845 0.46897 0.47937 0.49057 0.50035 0.50442 0.50860 0.53179 0.53516 0.54398 0.55071 0.55164 0.56229 0.58155 0.59123 0.59433 0.59749 0.60478 0.60609 0.61127 0.63161 0.63715 0.65469 0.65838 0.68283 0.68752 0.70816 0.72038 0.73333 0.73738 0.77573 0.81759 0.82897 0.84299 0.87973 0.89484 0.91767 0.92023 0.93575 0.95091 0.95320 0.96141 0.97486 0.97632 0.98745 0.98845 1.00017 1.02540 1.04498 1.06917 1.09662 1.10941 1.12461 1.12798 1.14460 1.15336 1.16273 1.18026 1.20650 1.21584 1.22423 1.24411 1.24766 1.26962 1.28816 1.34215 1.37254 1.42448 1.42941 1.45018 1.48496 1.59887 8.02824 22.24167 22.36961 22.45126 22.48756 22.50520 22.53989 22.55455 22.57390 22.59348 22.61062 22.62498 22.64229 22.67231 22.67636 22.71368 22.71689 22.73606 22.74955 22.77532 22.79278 22.80347 22.82244 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 Br C C 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 -0.002451 0.148365 0.133560 0.034091 0.132077 0.353773 -0.402037 -0.416026 -0.375002 -0.346745 -0.357241 -0.240847 -0.237442 -0.253835 -0.275055 -0.173520 -0.303192 0.566926 -0.389912 -0.386234 -0.201252 -0.245579 -0.237222 0.245631 0.248212 0.239335 0.218647 0.227561 0.228080 0.228682 0.227392 0.225937 0.207544 0.228167 0.225446 0.251858 0.233257 0.239050 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 Br C C C C C C C C C C C C C C C C C C C C C C -0.002451 0.148365 0.133560 0.034091 0.132077 0.353773 -0.156407 -0.167814 -0.135667 -0.128099 -0.129680 -0.012767 -0.008760 -0.026443 -0.049117 0.034024 -0.075025 0.566926 -0.389912 -0.160788 0.050606 -0.012322 0.001828 0.00000 1.13380990e-01 7.53369232e-01 3.98933686e-02 5.94883903e+02 3.80539558e+01 3.46893083e+02 1.64880908e+00 -4.46613888e-01 9.21914260e+01 -3.6679 -0.9934 -0.0008 -0.0004 -0.0001 2.1953 6.7217 29.0037 34.8787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4417 28.9979 34.8562 73.2684 94.3152 100.4384 131.1568 137.2891 143.3766 151.4153 220.2182 220.5026 265.8402 283.4107 298.6877 329.6866 352.4436 404.1519 417.1116 431.6901 443.7584 466.2655 488.7174 512.0450 532.1818 546.6041 566.8889 614.4864 619.2162 639.8469 650.8715 658.0439 717.2042 722.9532 736.6458 752.8754 759.9048 770.1029 787.3849 796.6394 844.6706 857.1596 868.6809 877.3417 886.6865 901.7049 913.8882 943.4452 948.3700 949.0862 979.4317 982.1517 984.5094 989.7794 993.5603 997.8622 1023.6846 1032.6205 1042.8264 1075.8708 1110.1469 1112.1990 1136.2911 1169.4708 1172.0551 1176.0507 1196.3189 1206.6684 1227.2369 1250.0794 1262.4425 1284.3817 1301.3698 1309.9937 1315.1440 1352.7223 1374.3263 1389.4415 1402.6595 1424.4374 1437.1469 1443.8119 1452.7511 1466.9218 1478.2193 1556.8931 1581.6123 1584.8962 1588.1819 1601.2412 1609.4807 1611.1581 1631.1404 3082.9332 3116.8634 3121.4952 3125.4290 3128.9369 3135.7031 3137.2344 3142.6557 3148.1739 3151.9002 3159.2478 3162.3251 3162.7980 3173.9217 3176.8097 7.1269 4.7133 6.5612 4.1907 10.7013 4.2118 3.2524 3.8183 5.5219 2.8361 3.5077 4.9139 8.5804 4.0443 6.7665 3.8260 5.4813 3.0264 6.5007 3.6800 3.0032 3.2839 5.0999 5.5641 3.3384 6.1208 3.2318 6.7821 6.0962 3.5918 5.7983 6.9152 2.9023 5.4243 1.5660 1.4056 1.3363 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