Gaussian 09 GINC-KIMIK2025 CBGUSER 000292986 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 378.08959999999973 0 1 AuxInfo=1/0/N:24,23,22,21,19,18,16,20,11,12,17,15,9,10,8,14,13,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:40BrOOOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s8;s7s9;s2s6s10;s3s10;s4s14;s12s15;s5s11;s11;s17;s1s18;s19s20;s3;s4;s5;s8;s16;s18;s7;s7;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32198.inp" -scrdir="/scratch/" chk=000292986.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 000292986 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 79 16 16 16 16 16 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 15 16 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 20 8 13 14 22 15 23 17 24 13 12 28 29 9 11 25 10 12 13 14 17 18 16 15 16 26 19 20 27 21 30 21 31 32 33 34 35 36 37 38 39 40 1.9053 1.4786 1.3975 1.3715 1.4514 1.3706 1.4507 1.3678 1.4511 1.2038 1.415 1.0133 1.0115 1.5074 1.5028 1.1162 1.4266 1.3887 1.4899 1.3815 1.4194 1.3998 1.4231 1.4491 1.3875 1.0902 1.4065 1.3969 1.0946 1.3937 1.0866 1.3979 1.0926 1.0939 1.0955 1.0971 1.0946 1.0965 1.0959 1.0939 1.0996 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 15 17 12 12 28 2 2 2 9 9 11 8 8 10 9 9 13 8 8 17 7 7 9 2 2 6 3 3 10 4 4 14 12 12 15 5 5 11 11 11 20 17 17 21 1 1 18 19 19 20 3 3 3 32 32 33 4 4 4 35 35 36 5 5 5 38 38 39 2 3 4 5 7 7 7 8 8 8 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 22 23 24 28 29 29 9 11 25 11 25 25 10 12 12 13 14 14 17 18 18 9 16 16 6 10 10 10 15 15 14 16 16 15 26 26 11 19 19 20 27 27 21 30 30 18 21 21 20 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.6221 119.365 119.474 118.5048 115.6029 115.6482 111.5322 104.0561 108.0776 103.473 116.0247 111.8676 112.1352 109.6427 128.483 121.8721 106.822 120.6214 132.5486 123.2823 118.5717 118.1179 121.7675 120.0621 118.015 117.5685 108.769 133.6597 129.4924 112.8616 117.6387 126.595 112.1102 121.2853 120.5607 120.5842 118.8481 114.6702 124.0923 121.2178 120.3636 119.6334 120.0024 119.5747 120.9404 119.4839 119.3498 119.3942 121.2554 119.4584 119.8696 120.6719 110.9898 101.5908 109.7513 111.6316 110.885 111.6499 110.2101 101.4936 109.9979 111.7695 111.2204 111.7496 110.3523 101.1835 110.4039 110.8585 112.4346 111.0647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 22 22 14 14 14 23 23 15 15 15 24 24 17 17 17 28 28 29 29 2 2 11 11 25 25 2 2 9 9 25 25 8 8 12 12 8 8 10 10 9 9 14 14 9 9 13 13 8 8 18 18 8 8 17 17 7 7 9 9 3 3 10 10 4 4 14 14 5 5 11 11 11 11 27 27 17 17 30 30 1 1 18 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 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 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 13 13 14 14 22 22 22 15 15 23 23 23 17 17 24 24 24 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 11 25 6 10 10 15 32 33 34 14 16 35 36 37 11 19 38 39 40 9 16 9 16 10 12 10 12 10 12 17 18 17 18 17 18 13 14 13 14 7 16 7 16 2 6 2 6 3 15 3 15 5 19 5 19 20 27 20 27 15 26 15 26 4 16 4 16 12 26 12 26 21 30 21 30 1 21 1 21 20 31 20 31 19 31 19 31 -1.0632 122.8208 -118.1157 -177.9506 2.5735 -12.268 168.7529 -51.3779 -170.1775 71.5412 -5.1831 175.9344 -59.6016 -178.166 63.3837 174.5087 -7.0964 -60.2211 -177.6379 64.6878 -29.6228 154.9992 -162.5878 22.0341 -0.918 179.6167 -119.4875 61.0473 110.1381 -69.3271 -67.5711 110.4626 48.7685 -133.1979 179.0154 -2.9509 2.4106 -178.491 -178.0824 1.016 3.3583 178.8274 -176.0486 -0.5795 -3.0869 177.5554 177.9664 -1.3914 -179.6687 -0.7305 -0.8402 178.0979 -3.2571 178.2972 178.7008 0.2551 -179.1817 0.5249 -1.0455 178.6611 175.4589 -3.5716 -0.0903 -179.1209 0.3941 179.1825 -178.7166 0.0718 179.2955 -1.6573 0.3454 179.3926 -178.0696 2.3089 0.2248 -179.3967 -178.9114 1.3861 1.3831 -178.3194 0.0817 -179.909 179.7087 -0.2819 179.4121 -0.5973 -0.8855 179.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 15400 NPrTT= 78747 LenC2= 13678 LenP2D= 43323. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 273 RedAO= T EigKep= 2.02D-04 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00180 0.00664 0.00767 0.00877 0.00927 0.01027 0.01180 0.01333 0.01450 0.01486 0.01594 0.01704 0.01908 0.01953 0.01973 0.01995 0.02030 0.02064 0.02096 0.02108 0.02110 0.02123 0.02130 0.02148 0.02152 0.02993 0.03227 0.04943 0.05710 0.06072 0.09140 0.09950 0.10017 0.10101 0.10661 0.10686 0.10810 0.15331 0.15752 0.15914 0.15978 0.15995 0.16000 0.16002 0.16004 0.16009 0.16018 0.16048 0.16075 0.16111 0.16286 0.16594 0.16701 0.18247 0.22298 0.22444 0.23277 0.23614 0.24102 0.24604 0.24715 0.24904 0.24960 0.25006 0.25021 0.25079 0.25185 0.25523 0.25809 0.26793 0.29772 0.31489 0.32027 0.32634 0.33194 0.33720 0.33898 0.34060 0.34097 0.34224 0.34278 0.34298 0.34332 0.34437 0.34510 0.34712 0.34849 0.35192 0.35420 0.36516 0.37934 0.38168 0.38439 0.39079 0.41461 0.41667 0.42444 0.43662 0.44345 0.44762 0.45277 0.45632 0.45800 0.45977 0.46325 0.48222 0.48646 0.49224 0.49934 0.52061 0.64619 0.70280 0.97979 RFO step: Lambda=-3.04161968D-08. 1 2 0.00064414 0.00000028 0.00000028 0.00000012 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 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 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 3.71091 2.82805 2.69808 2.65549 2.80206 2.64678 2.78540 2.62825 2.77271 2.35497 2.64000 1.92162 1.91975 2.87089 2.87288 2.09562 2.66580 2.67295 2.81310 2.68479 2.70038 2.66927 2.68098 2.70863 2.67425 2.06998 2.67513 2.66499 2.07055 2.67084 2.06612 2.65740 2.06663 2.09342 2.08094 2.08206 2.09119 2.08180 2.07949 2.09096 2.07665 2.09173 1.91947 2.05808 2.11195 2.07063 2.10618 2.09307 2.05708 1.81000 1.92671 1.84806 2.04152 1.93876 1.88880 1.91997 2.23993 2.12320 1.88740 2.13325 2.26111 2.12837 2.08087 2.07390 2.13104 2.11796 2.03410 2.09573 1.88581 2.30164 2.18480 2.06439 2.02976 2.19365 1.97871 2.10970 2.13585 2.10867 2.03866 2.01921 2.16692 2.09705 2.10253 2.08340 2.09711 2.10141 2.10810 2.07368 2.08311 2.08993 2.11013 2.08126 2.09543 2.10649 1.92539 1.82984 1.92439 1.92011 1.93544 1.92607 1.93867 1.81919 1.94004 1.91554 1.91197 1.93702 1.93685 1.82758 1.94045 1.91709 1.92224 1.91760 -0.00378 2.19645 -2.04623 -3.10767 0.03920 -1.05341 2.19086 -0.90514 -2.97166 1.23848 -0.49447 2.69815 -0.83329 -2.89497 1.30042 3.09629 -0.04111 -1.05359 -3.12102 1.09230 -0.23450 2.92215 -3.12393 0.03272 -0.03541 3.09172 -2.16072 0.96641 1.94252 -1.21354 -1.08788 2.04385 0.97537 -2.17608 -3.10296 0.02878 0.05982 -3.13411 -3.06844 0.02081 0.00068 3.12789 3.12630 -0.02967 -0.06162 3.08610 3.13740 0.00193 -3.03370 0.00704 0.04337 3.08411 -0.00414 3.13343 -3.13592 0.00166 3.13845 -0.02136 -0.01270 3.11068 3.13915 0.00359 0.01182 -3.12374 -0.06362 3.02338 -3.11163 -0.02463 3.10892 -0.03848 0.01562 -3.13178 -3.13797 0.00360 0.00800 -3.13361 -3.13435 0.01433 0.02560 -3.10891 -0.00659 3.13971 3.13502 -0.00186 -3.13901 -0.00216 -0.00452 3.13233 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 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 -0.00007 0.00004 -0.00005 -0.00003 0.00003 -0.00004 -0.00001 -0.00002 -0.00003 0.00005 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00004 -0.00003 0.00007 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00008 0.00001 -0.00012 -0.00005 -0.00011 0.00001 -0.00002 0.00005 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00007 0.00007 -0.00001 0.00003 -0.00003 0.00001 -0.00014 0.00017 0.00000 0.00011 -0.00009 -0.00002 0.00002 0.00008 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0.00000 -0.00012 0.00016 0.00019 0.00051 0.00045 0.00048 -0.00097 -0.00058 0.00038 0.00038 0.00039 -0.00018 -0.00015 0.00018 0.00016 0.00018 -0.00033 -0.00050 -0.00006 -0.00023 -0.00011 -0.00039 -0.00011 -0.00039 -0.00001 -0.00029 -0.00001 0.00007 -0.00003 0.00005 -0.00008 0.00000 0.00004 -0.00015 0.00030 0.00011 0.00016 0.00032 -0.00015 0.00001 0.00005 -0.00009 0.00026 0.00012 -0.00008 -0.00011 -0.00031 -0.00034 0.00001 -0.00002 -0.00007 -0.00010 0.00000 -0.00003 0.00007 0.00005 0.00002 -0.00005 -0.00014 -0.00021 0.00038 -0.00004 0.00040 -0.00002 -0.00024 -0.00017 0.00014 0.00021 0.00002 0.00001 0.00005 0.00004 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00010 0.00010 -0.00007 -0.00003 0.00007 0.00000 0.00001 0.00000 -0.00005 0.00009 0.00005 0.00004 0.00004 0.00001 -0.00002 -0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 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0.00012 0.00055 0.00056 0.00009 0.00010 0.00003 -0.00022 0.00029 0.00004 -0.00047 -0.00021 -0.00076 -0.00050 -0.00019 -0.00014 -0.00020 -0.00015 0.00008 0.00005 0.00010 0.00006 -0.00021 -0.00026 -0.00021 -0.00027 0.00073 0.00032 0.00050 0.00009 -0.00024 -0.00019 0.00012 0.00018 0.00015 0.00016 0.00009 0.00011 0.00001 0.00002 0.00005 0.00006 0.00003 -0.00002 0.00001 -0.00003 -0.00008 -0.00003 -0.00008 -0.00004 3.71092 2.82795 2.69818 2.65543 2.80203 2.64685 2.78541 2.62826 2.77271 2.35492 2.64009 1.92167 1.91978 2.87092 2.87289 2.09560 2.66576 2.67294 2.81314 2.68482 2.70038 2.66926 2.68097 2.70860 2.67427 2.06998 2.67514 2.66503 2.07056 2.67086 2.06612 2.65739 2.06664 2.09339 2.08097 2.08205 2.09120 2.08181 2.07950 2.09096 2.07666 2.09174 1.91950 2.05804 2.11189 2.07071 2.10604 2.09298 2.05696 1.81002 1.92673 1.84817 2.04141 1.93878 1.88876 1.91995 2.23996 2.12319 1.88744 2.13327 2.26103 2.12836 2.08089 2.07390 2.13099 2.11800 2.03410 2.09578 1.88573 2.30166 2.18469 2.06453 2.02976 2.19363 1.97873 2.10968 2.13586 2.10870 2.03861 2.01918 2.16696 2.09703 2.10255 2.08342 2.09707 2.10143 2.10808 2.07368 2.08311 2.08996 2.11010 2.08125 2.09542 2.10650 1.92544 1.82991 1.92436 1.92011 1.93538 1.92604 1.93865 1.81919 1.94007 1.91552 1.91198 1.93699 1.93685 1.82761 1.94046 1.91707 1.92225 1.91756 -0.00378 2.19635 -2.04631 -3.10747 0.03917 -1.05294 2.19107 -0.90392 -2.97050 1.23966 -0.49498 2.69804 -0.83360 -2.89526 1.30014 3.09599 -0.04146 -1.05341 -3.12083 1.09250 -0.23612 2.92053 -3.12397 0.03268 -0.03539 3.09131 -2.16068 0.96603 1.94269 -1.21379 -1.08773 2.04402 0.97549 -2.17595 -3.10292 0.02882 0.05979 -3.13438 -3.06809 0.02093 0.00123 3.12845 3.12639 -0.02958 -0.06159 3.08588 3.13769 0.00197 -3.03417 0.00683 0.04261 3.08361 -0.00433 3.13329 -3.13612 0.00150 3.13853 -0.02131 -0.01260 3.11074 3.13894 0.00333 0.01161 -3.12400 -0.06289 3.02370 -3.11113 -0.02454 3.10868 -0.03867 0.01574 -3.13160 -3.13782 0.00377 0.00809 -3.13350 -3.13433 0.01435 0.02565 -3.10885 -0.00656 3.13970 3.13503 -0.00189 -3.13908 -0.00219 -0.00461 3.13229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.003553 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.320952e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 15 16 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 20 8 13 14 22 15 23 17 24 13 12 28 29 9 11 25 10 12 13 14 17 18 16 15 16 26 19 20 27 21 30 21 31 32 33 34 35 36 37 38 39 40 1.9637 1.4965 1.4278 1.4052 1.4828 1.4006 1.474 1.3908 1.4673 1.2462 1.397 1.0169 1.0159 1.5192 1.5203 1.109 1.4107 1.4145 1.4886 1.4207 1.429 1.4125 1.4187 1.4333 1.4152 1.0954 1.4156 1.4103 1.0957 1.4133 1.0933 1.4062 1.0936 1.1078 1.1012 1.1018 1.1066 1.1016 1.1004 1.1065 1.0989 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 14 15 17 12 12 28 2 2 2 9 9 11 8 8 10 9 9 13 8 8 17 7 7 9 2 2 6 3 3 10 4 4 14 12 12 15 5 5 11 11 11 20 17 17 21 1 1 18 19 19 20 3 3 3 32 32 33 4 4 4 35 35 36 5 5 5 38 38 39 2 3 4 5 7 7 7 8 8 8 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 22 23 24 28 29 29 9 11 25 11 25 25 10 12 12 13 14 14 17 18 18 9 16 16 6 10 10 10 15 15 14 16 16 15 26 26 11 19 19 20 27 27 21 30 30 18 21 21 20 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 109.9773 117.9193 121.0057 118.6384 120.6752 119.9238 117.862 103.7054 110.3925 105.8858 116.9702 111.0826 108.2203 110.006 128.3385 121.6503 108.1399 122.2265 129.5518 121.9469 119.2251 118.8257 122.0994 121.3501 116.5452 120.0763 108.0487 131.8741 125.1798 118.2808 116.2968 125.6867 113.3715 120.8769 122.375 120.8176 116.8066 115.692 124.1554 120.1522 120.4659 119.3702 120.1557 120.4019 120.785 118.8131 119.3535 119.744 120.9013 119.2471 120.0593 120.693 110.3165 104.8424 110.2594 110.0139 110.8928 110.3557 111.0774 104.2317 111.156 109.7521 109.5479 110.9828 110.9732 104.7124 111.1794 109.841 110.1363 109.8704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 22 22 14 14 14 23 23 15 15 15 24 24 17 17 17 28 28 29 29 2 2 11 11 25 25 2 2 9 9 25 25 8 8 12 12 8 8 10 10 9 9 14 14 9 9 13 13 8 8 18 18 8 8 17 17 7 7 9 9 3 3 10 10 4 4 14 14 5 5 11 11 11 11 27 27 17 17 30 30 1 1 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 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 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 13 13 14 14 22 22 22 15 15 23 23 23 17 17 24 24 24 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 11 25 6 10 10 15 32 33 34 14 16 35 36 37 11 19 38 39 40 9 16 9 16 10 12 10 12 10 12 17 18 17 18 17 18 13 14 13 14 7 16 7 16 2 6 2 6 3 15 3 15 5 19 5 19 20 27 20 27 15 26 15 26 4 16 4 16 12 26 12 26 21 30 21 30 1 21 1 21 20 31 20 31 19 31 19 -0.2167 125.8476 -117.2406 -178.0564 2.2459 -60.3562 125.5268 -51.8609 -170.2635 70.9598 -28.3312 154.5928 -47.7439 -165.8693 74.5086 177.4041 -2.3553 -60.3661 -178.8211 62.5842 -13.436 167.4269 -178.988 1.875 -2.0288 177.1423 -123.8 55.3711 111.298 -69.531 -62.331 117.1041 55.8844 -124.6804 -177.7864 1.6487 3.4274 -179.5713 -175.8088 1.1925 0.0388 179.2149 179.1237 -1.7001 -3.5308 176.8205 179.7595 0.1108 -173.8184 0.4032 2.4849 176.7064 -0.2375 179.5323 -179.6748 0.095 179.8197 -1.2239 -0.7275 178.2289 179.86 0.2059 0.6772 -178.9769 -3.6453 173.2271 -178.2834 -1.411 178.128 -2.2049 0.8951 -179.4378 -179.7925 0.2064 0.4583 -179.5429 -179.5849 0.8208 1.4669 -178.1274 -0.3775 179.8923 179.6236 -0.1065 -179.8519 -0.1235 -0.2591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.08959999999973 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.21246 0.79143 1.04777 1.32287 1.30256 0.25404 0.51685 0.47388 0.01630 0.01969 0.02441 1.13244 0.85916 0.95689 0.90181 1.08301 1.07830 1.24988 0.25203 0.26769 0.43580 1.13224 0.85942 0.93803 0.89297 1.14384 1.06414 1.25661 0.33683 0.22855 0.43815 1.13226 0.85940 0.94199 0.89110 0.99062 1.19416 1.27123 0.15409 0.37742 0.44346 1.13227 0.85937 0.94122 0.90201 1.11896 1.24894 1.08739 0.31227 0.41852 0.24254 1.13241 0.85922 0.96972 0.84298 1.25257 1.09641 1.07387 0.39172 0.22302 0.37532 1.15918 0.83115 0.82605 0.79418 0.96192 0.98552 1.17315 0.19168 0.21649 0.50252 1.17436 0.81384 0.73520 0.69817 0.91061 0.73152 0.94425 0.04739 0.09233 0.23859 1.17419 0.81380 0.74062 0.42509 0.87402 0.91790 0.85636 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1.17436 0.81420 0.75561 0.68451 0.98416 0.73095 0.92571 0.18717 0.07815 0.17838 1.17435 0.81418 0.75455 0.67157 0.74478 0.91635 0.97872 0.09416 0.14489 0.20295 1.17433 0.81425 0.75188 0.68815 0.98598 0.92537 0.73896 0.23025 0.15667 0.07256 0.50824 0.22295 0.51218 0.23430 0.51271 0.22481 0.50226 0.19177 0.50464 0.20555 0.51680 0.23101 0.51319 0.23713 0.51576 0.25074 0.51803 0.26886 0.51112 0.22912 0.51627 0.25513 0.51851 0.26312 0.51453 0.24847 0.51536 0.25164 0.51236 0.23576 0.51717 0.25867 0.7399 1.6859 -4.4862 4.8492 -142.9811 -153.5864 -138.7381 -4.5169 7.5964 8.3581 2.1208 -8.4845 6.3638 -4.5169 7.5964 8.3581 292.7393 -2.2171 -16.1352 49.1215 -45.2089 -23.6748 32.3574 -28.3137 -36.1342 -9.5689 -9413.8672 -1881.1439 -1167.3372 52.1380 278.0163 61.3406 17.9507 219.5535 75.6535 -1955.5939 -1725.8172 -554.4462 36.0049 64.6421 35.0529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.08959999999973 AuxInfo=1/0/N:24,23,22,21,19,18,16,20,11,12,17,15,9,10,8,14,13,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:40BrOOOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s8;s7s9;s2s6s10;s3s10;s4s14;s12s15;s5s11;s11;s17;s1s18;s19s20;s3;s4;s5;s8;s16;s18;s7;s7;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.362303 0.000000 10.202534 4.537233 0.000000 10.356264 6.100181 2.918871 0.000000 6.168664 2.964196 4.933181 5.860862 0.000000 8.623840 2.318380 3.236801 5.725034 3.917678 0.000000 5.837801 4.500883 5.706022 4.804048 4.260616 6.027649 0.000000 5.443358 1.496541 4.902075 5.710468 2.836607 3.570008 3.099215 0.000000 6.540696 2.371702 3.790072 4.201710 2.971166 3.571836 2.460182 1.519208 0.000000 7.744107 2.360409 2.508711 3.755853 3.219241 2.499121 3.752020 2.400920 1.410682 0.000000 4.256969 2.477171 5.992543 6.605274 2.387381 4.580164 3.292778 1.520263 2.591163 3.582501 0.000000 6.712279 3.759775 4.310002 3.690976 3.704931 4.881237 1.397028 2.640949 1.414464 2.466738 3.298820 0.000000 7.649068 1.427762 3.178659 5.128690 3.170635 1.246198 4.796772 2.395441 2.348116 1.488630 3.520123 3.700541 0.000000 8.978568 3.749405 1.405227 2.521595 4.131189 3.229498 4.307632 3.760227 2.479122 1.420732 4.857726 2.910636 2.632107 0.000000 9.098789 4.734008 2.436748 1.400617 4.684374 4.622053 3.759369 4.312591 2.809513 2.424312 5.257171 2.483038 3.864670 1.433344 0.000000 8.080709 4.723035 3.738244 2.353069 4.490150 5.267159 2.454947 3.873030 2.409790 2.789802 4.616066 1.418716 4.255430 2.477711 1.415150 0.000000 4.780516 3.112280 6.015551 6.682961 1.390811 4.739121 3.933153 2.579184 3.202411 3.919022 1.428980 3.815228 3.843110 5.024211 5.432183 4.913606 0.000000 2.925767 3.538845 7.303203 7.715691 3.682982 5.797746 3.699679 2.530477 3.695401 4.832396 1.412519 4.152729 4.756241 6.109011 6.384646 5.553886 2.446136 0.000000 4.250187 4.419613 7.332943 7.839688 2.479739 6.040278 4.779071 3.871736 4.542358 5.318858 2.465388 4.948087 5.223149 6.363092 6.661645 6.032884 1.415615 2.821115 0.000000 1.963731 4.726328 8.409687 8.721829 4.205491 6.896414 4.576579 3.833930 4.892147 6.013521 2.450311 5.200047 5.920693 7.238210 7.444868 6.550746 2.816809 1.410254 2.432516 0.000000 2.928105 5.094027 8.435425 8.789343 3.754280 7.011038 5.061453 4.368633 5.248368 6.227708 2.848697 5.548475 6.125885 7.359478 7.577659 6.770963 2.454899 2.450151 1.413347 1.406234 0.000000 10.824597 4.746532 1.482788 4.055166 5.851934 3.057364 6.627937 5.390213 4.525058 3.174131 6.653734 5.252395 3.371712 2.474787 3.598978 4.832309 6.853924 7.899929 8.223182 9.103711 9.257673 0.000000 11.596845 6.782187 2.802803 1.473972 6.857691 5.947775 6.133848 6.649532 5.205469 4.446889 7.695907 4.941342 5.620624 3.055887 2.502247 3.695103 7.793871 8.857630 9.017022 9.936626 10.020443 3.577509 0.000000 7.052154 4.261923 5.480177 6.420952 1.467254 4.713506 5.415392 4.300994 4.294222 4.322084 3.740713 4.865241 4.250629 4.940414 5.450864 5.401210 2.458311 4.902979 2.891599 5.122274 4.304524 6.496352 7.358943 0.000000 5.263580 2.092354 5.551035 6.228537 3.919770 4.185337 3.258323 1.108953 2.179406 3.096393 2.143653 3.051809 3.079416 4.390788 4.855124 4.315468 3.466000 2.563147 4.608514 3.972291 4.815627 5.859470 7.125443 5.385604 0.000000 8.513593 5.771590 4.578821 2.484308 5.334668 6.354545 2.718456 4.809875 3.418921 3.884202 5.409571 2.192010 5.350473 3.445165 2.144918 1.095384 5.673614 6.209930 6.655117 7.102921 7.312828 5.699799 3.886272 6.140338 5.170215 0.000000 3.021702 3.749096 7.588560 7.959975 4.556333 6.061597 3.823978 2.717827 3.916499 5.080203 2.171143 4.347956 5.009974 6.365696 6.623620 5.763667 3.439824 1.095688 3.916522 2.177570 3.440399 8.047198 9.051491 5.868585 2.277466 6.397695 0.000000 4.823095 4.288468 6.295432 5.714535 4.060320 6.115646 1.016879 2.804716 2.697657 4.096002 2.644354 2.106000 4.874862 4.908009 4.578548 3.368177 3.418177 2.780923 4.127545 3.606821 4.211340 7.150722 7.020527 5.271104 2.888760 3.719174 2.927088 0.000000 6.328379 5.503703 6.258959 4.877610 5.050127 6.930531 1.015886 4.114532 3.372231 4.561449 4.225224 2.097538 5.717844 4.890537 4.072626 2.662797 4.743758 4.516321 5.440065 5.229881 5.661276 7.254705 6.262879 6.069404 4.235401 2.496149 4.622927 1.741158 0.000000 5.091746 5.159645 7.647306 8.171895 2.764180 6.483384 5.548661 4.762820 5.268404 5.887048 3.461552 5.632390 5.788860 6.798730 7.092269 6.560028 2.187168 3.914338 1.093344 3.417147 2.163897 8.613443 9.328864 2.579259 5.592816 7.142331 5.009645 5.000484 6.129649 0.000000 3.036552 6.153156 9.434042 9.720391 4.650597 8.017168 5.967794 5.462208 6.313325 7.284206 3.942309 6.538176 7.175165 8.379243 8.554328 7.719480 3.444874 3.442911 2.177605 2.177950 1.093613 10.291771 10.979230 4.957846 5.885610 8.191579 4.345407 5.116750 6.467484 2.488101 0.000000 10.923004 5.015426 2.136937 4.006677 6.425241 3.665939 6.524153 5.502284 4.598345 3.411216 6.886480 5.203478 3.777078 2.721269 3.601179 4.746005 7.284014 8.027731 8.685294 9.308661 9.610569 1.107788 3.457787 7.229994 5.782532 5.543395 8.035809 7.097734 7.103400 9.179040 10.673676 0.000000 11.848701 5.732583 2.061020 4.491906 6.628139 3.832474 7.602207 6.434374 5.547964 4.180417 7.641382 6.212209 4.329617 3.339194 4.323416 5.657170 7.727738 8.923275 9.060481 10.089309 10.162453 1.101187 3.716161 7.093618 6.944775 6.443337 9.112873 8.159088 8.179835 9.361206 11.172119 1.809644 0.000000 10.374076 4.093718 2.131662 4.890711 5.495584 2.151982 6.734422 4.993598 4.421744 3.057607 6.237154 5.402548 2.756825 2.852115 4.187379 5.262833 6.454224 7.467430 7.816153 8.663733 8.827750 1.101779 4.602756 6.178392 5.462227 6.236247 7.616006 7.111985 7.477302 8.226478 9.859917 1.819792 1.808477 0.000000 11.609233 6.586008 2.814531 2.137840 7.137009 5.725488 6.225772 6.521020 5.155625 4.351989 7.723564 5.019082 5.435246 3.066478 2.750663 3.912627 7.998931 8.834417 9.297518 10.012492 10.231835 3.162628 1.106607 7.801211 6.858014 4.211942 8.907328 7.084231 6.428640 9.711549 11.238454 2.733626 3.388147 4.201396 0.000000 12.372629 7.825569 3.885852 2.045632 7.765069 7.048235 6.744008 7.598177 6.118344 5.476489 8.594223 5.672407 6.699501 4.104954 3.339212 4.324163 8.674184 9.712190 9.843230 10.754187 10.825830 4.615641 1.101643 8.205341 8.044592 4.249026 9.898080 7.686626 6.722109 10.125806 11.754330 4.432609 4.637924 5.667119 1.806152 0.000000 11.886074 6.764378 2.388504 2.134080 6.704013 5.623467 6.675030 6.829207 5.456550 4.496703 7.832575 5.399564 5.488665 3.082940 2.925390 4.260164 7.783251 9.088583 8.995978 10.132225 10.103713 3.192546 1.100421 7.042163 7.420622 4.597603 9.370006 7.492209 6.897655 9.213998 11.047393 3.381654 3.094345 4.208058 1.802887 1.814592 0.000000 7.022219 4.580429 6.291036 7.470852 2.130573 5.044729 6.262222 4.805354 5.081078 5.095167 4.093822 5.784518 4.737395 5.832578 6.465832 6.427689 2.776801 5.113560 2.883974 5.163764 4.226875 7.166975 8.350846 1.106486 5.839897 7.197749 6.109622 5.985842 6.962800 2.396316 4.753700 7.942174 7.738999 6.712917 8.748573 9.227994 7.982013 0.000000 8.044797 4.421325 4.767852 5.928763 2.044369 4.322490 5.800836 4.659796 4.406791 4.098271 4.429959 5.016358 4.052570 4.470984 5.079344 5.305545 3.322091 5.712956 3.958591 6.092936 5.366288 5.798986 6.711790 1.098918 5.767663 6.074345 6.599269 5.822568 6.438047 3.674085 6.052110 6.627659 6.277314 5.537450 7.193091 7.564044 6.268739 1.804810 0.000000 7.054366 5.090949 6.039718 6.508715 2.133446 5.684371 5.346957 4.853315 4.710405 4.924275 4.132940 4.977206 5.108329 5.412712 5.653491 5.439877 2.795530 5.157497 2.886462 5.193796 4.239044 7.199622 7.568160 1.106897 5.905516 6.010927 6.168683 5.226210 5.848064 2.370164 4.756468 7.888766 7.783578 7.006708 8.118216 8.311162 7.314121 1.814606 1.805472 0.000000 0.4231407 0.0902453 0.0852924 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= 266 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15400 NPrTT= 78747 LenC2= 13567 LenP2D= 42759. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 273 RedAO= T EigKep= 1.89D-04 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 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= 266 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1099.88856984655 -1100.00118637018 -0.112616523630 -1100.08734381001 -0.086157439831 -1099.39368367435 0.693660135661 -1100.16695548832 -0.773271813963 -1100.22006404782 -0.053108559506 -1100.23142788626 -0.011363838436 -1100.23186727111 -0.000439384848 -1100.23190664806 -0.000039376952 -1100.23192466052 -0.000018012460 -1100.23192631908 -0.000001658558 -1100.23192637575 -0.000000056674 -1100.23192639763 -0.000000021877 -1100.23192640039 -0.000000002765 -1100.23192640066 -0.000000000268 -1100.23192640068 -0.000000000015 -1100.23192640070 -0.000000000025 -1100.23192640 17 1.087542777019e+03 -6.746350539306e+03 2.468281873026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=709966869. IVT= 245493 IEndB= 245493 NGot= 939524096 MDV= 239842503 LenX= 239842503 LenY= 239767533 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= 37401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.91091417e-01 6.63279635e-01 -1.76498781e+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 35 8 8 8 8 8 7 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 -0.019072504 0.006341850 0.009080044 -0.011273389 0.000896510 0.003625397 0.001817091 -0.009411046 0.000428978 0.005558107 0.003962066 -0.003522581 0.009771791 -0.003709670 0.001503371 0.025985204 -0.063922992 0.005367227 0.001396341 -0.006908413 -0.005663224 0.002116407 0.001773249 0.006364438 0.008216448 -0.010101886 0.004023123 -0.026555647 0.001937612 0.009546728 -0.008396196 0.005320807 0.005095244 -0.001007093 0.016406706 0.001488461 -0.014883893 0.043474485 -0.005462937 0.013891758 0.024905251 -0.013697934 -0.011371978 -0.006204639 0.003822705 -0.020517996 -0.000560851 0.006923182 -0.000517426 0.004895412 0.004605677 -0.000051381 0.003601337 0.006939600 0.006613409 -0.003474276 -0.002786527 0.001819228 -0.002342211 -0.004187891 -0.011790043 0.001085756 -0.002898699 0.011893979 -0.004737552 -0.007510012 0.012962994 0.009787536 -0.009015658 0.014357290 0.000275910 0.006195583 -0.004367741 0.003497548 -0.007994732 0.001894713 0.001976747 -0.001074470 0.000415214 0.000199654 0.000453783 -0.009035531 -0.003489017 0.004529996 0.003657649 0.010083325 -0.002234870 -0.000029847 -0.001311670 -0.004185777 -0.001111572 0.000378149 0.000058686 -0.000384233 -0.002269752 0.004801459 0.003957014 -0.007103904 0.003245909 0.001794516 -0.003522061 0.003277554 0.005876536 -0.002117652 0.001047043 0.007634337 -0.001372308 -0.001116327 0.005778905 -0.001698033 -0.000986397 -0.003881783 -0.006251407 -0.003728839 -0.000835295 -0.002936728 -0.007876754 -0.002325383 0.002646158 -0.008480562 0.063922992 0.010406474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.25883766371 -1100.25884842222 -0.000010758510 -1100.25884839050 0.000000031724 -1100.25884845768 -0.000000067183 -1100.25884846389 -0.000000006206 -1100.25884846557 -0.000000001684 -1100.25884846555 0.000000000017 -1100.25884846558 -0.000000000029 -1100.25884847 8 1.086298360679e+03 -6.677887214241e+03 2.434904771989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=709966869. IVT= 245493 IEndB= 245493 NGot= 939524096 MDV= 239842503 LenX= 239842503 LenY= 239767533 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= 37401 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 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 -18.809284 -18.796269 -18.786790 -18.780807 -18.752110 -14.014754 -10.022396 -9.988415 -9.982701 -9.970586 -9.970203 -9.965623 -9.962267 -9.961144 -9.941202 -9.940831 -9.936777 -9.936482 -9.932896 -9.931171 -9.926081 -9.920703 -9.908438 -0.997337 -0.987599 -0.966591 -0.947197 -0.931753 -0.850663 -0.814296 -0.777430 -0.761762 -0.730276 -0.707246 -0.693890 -0.683816 -0.658883 -0.642950 -0.638373 -0.610826 -0.581629 -0.572362 -0.553156 -0.543738 -0.513127 -0.499624 -0.492593 -0.477352 -0.465888 -0.453689 -0.448521 -0.444152 -0.432660 -0.426121 -0.424627 -0.414679 -0.413574 -0.407494 -0.392846 -0.391416 -0.386910 -0.381267 -0.371673 -0.366025 -0.363790 -0.355950 -0.352773 -0.348325 -0.346073 -0.338536 -0.315882 -0.309382 -0.306992 -0.297489 -0.291392 -0.278894 -0.263749 -0.262662 -0.258565 -0.251832 -0.242604 -0.226773 -0.220630 -0.207220 -0.199904 -0.173116 -0.077480 -0.069786 -0.054489 -0.053206 -0.022327 0.015197 0.025895 0.028490 0.031762 0.039932 0.044269 0.054540 0.058885 0.069949 0.081728 0.089760 0.092528 0.098468 0.100660 0.113574 0.115366 0.124401 0.130401 0.135052 0.139168 0.142454 0.157241 0.161816 0.164286 0.172556 0.177088 0.178429 0.183742 0.186361 0.191074 0.197652 0.199747 0.204680 0.210513 0.219526 0.220192 0.224421 0.230958 0.237118 0.246254 0.252502 0.256528 0.261598 0.274324 0.279668 0.281949 0.289048 0.295900 0.298380 0.306145 0.307568 0.313267 0.316033 0.323381 0.329942 0.340453 0.346275 0.348802 0.350955 0.355979 0.364413 0.365964 0.371603 0.379039 0.383664 0.392855 0.396362 0.397581 0.400666 0.409311 0.413746 0.419140 0.429555 0.433783 0.440085 0.443827 0.449892 0.453088 0.461079 0.467096 0.475444 0.487239 0.493213 0.501618 0.508685 0.525150 0.535934 0.561478 0.565377 0.567857 0.584873 0.603145 0.610159 0.613118 0.626213 0.639358 0.645379 0.671315 0.677843 0.688484 0.706675 0.729612 0.741760 0.755560 0.765980 0.789230 0.798606 0.823899 0.838170 0.840538 0.846150 0.848207 0.855185 0.872433 0.884035 0.895150 0.901989 0.916955 0.927426 0.928378 0.950902 0.961576 0.969299 0.978286 0.989025 0.999177 1.020635 1.026981 1.037106 1.050064 1.057323 1.069930 1.094959 1.099025 1.111954 1.116851 1.130638 1.144410 1.147671 1.155552 1.170345 1.192905 1.205910 1.224294 1.227760 1.251373 1.283272 1.297540 1.343997 1.355815 1.379686 1.426430 1.474762 1.695063 1.748391 1.785267 1.805181 1.839886 7.591171 22.251676 22.351578 22.503017 22.506144 22.511622 22.513895 22.541021 22.563990 22.577638 22.615201 22.640314 22.662188 22.679728 22.706128 22.721655 22.763002 22.824055 31.501359 41.526760 41.552464 41.558393 41.574729 41.584931 29.115840 29.115544 29.116764 29.117306 29.116709 22.046827 15.956006 15.954976 15.957260 15.956933 15.956228 15.955514 15.955465 15.958125 15.953653 15.958620 15.954777 15.953605 15.958134 15.953993 15.951528 15.951193 15.953431 2.427216 2.547627 2.469278 2.617982 2.707790 1.840925 1.432076 1.718149 1.007472 1.557604 1.725235 1.550254 1.765545 1.681548 1.664450 1.662438 1.695903 1.579308 1.484385 1.632303 1.707069 1.708751 1.440526 1.359536 1.642934 1.561015 1.672993 1.610748 1.468622 1.564785 1.196076 1.237208 1.234031 1.392919 1.267494 1.444302 1.299347 1.426774 1.457571 1.404253 1.243480 1.614377 1.645159 1.534029 1.527512 1.300156 1.411747 1.303763 1.478297 2.201768 2.100693 1.924044 2.076509 1.144200 0.806721 1.577378 1.572906 2.187292 2.185662 2.375149 1.639827 1.802784 1.762854 1.857283 1.536954 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2.662878 2.723941 2.565459 2.827440 2.652465 2.632315 2.788018 2.849256 2.769418 2.841062 2.811855 2.827907 2.911537 2.820723 2.852141 2.784061 2.802472 2.704115 2.795801 2.840643 2.768969 2.665451 2.723288 2.680432 2.846572 2.832900 2.773031 2.672732 2.671404 2.786448 3.011837 2.973445 2.970886 3.131438 2.970379 2.983431 2.977785 2.801824 2.913430 3.024953 2.954834 2.917327 3.242271 3.184779 3.507460 5.085616 5.387462 5.415743 5.445948 5.327032 3.394858 57.407861 57.406457 57.398997 57.392240 57.391941 57.404044 57.389852 57.404952 57.409113 57.408846 57.401727 57.400597 57.396557 57.396709 57.395586 57.384978 57.391964 80.070380 105.847505 105.842748 105.841884 105.839794 105.838201 1.086298360679D+03 PT11495.900S 2018-04-24T11:13:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br O O O O O N 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 0.017723 -0.217012 -0.290774 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.21412 0.78585 1.07735 1.29740 1.28416 0.29843 0.50383 0.47073 0.01783 0.01953 0.02407 1.13249 0.85915 0.95807 0.91632 1.07345 1.06353 1.25060 0.26501 0.27451 0.43798 1.13231 0.85944 0.93920 0.90968 1.15201 1.16305 1.11730 0.33182 0.31578 0.36818 1.13230 0.85942 0.94130 0.90183 0.95093 1.23598 1.24791 0.14695 0.41823 0.44855 1.13231 0.85935 0.94303 0.91106 1.12960 1.23863 1.06659 0.33506 0.41146 0.23506 1.13252 0.85915 0.97517 0.86052 1.22238 1.09419 1.06263 0.39995 0.24799 0.38572 1.15902 0.83139 0.80933 0.76688 0.97363 0.97620 1.20638 0.22492 0.21771 0.53957 1.17439 0.81385 0.73442 0.69817 0.90291 0.72042 0.94836 0.03087 0.08663 0.23231 1.17423 0.81380 0.74149 0.44344 0.87683 0.91218 0.84601 -0.06812 -0.05149 0.14432 1.17425 0.81382 0.74353 0.48979 0.91063 0.88889 0.84175 -0.14456 -0.03666 0.21910 1.17433 0.81391 0.75117 0.38747 0.89662 0.82613 0.88416 -0.11428 0.18310 -0.23683 1.17435 0.81388 0.75885 0.36588 0.87557 0.88840 0.81879 -0.06050 -0.11513 0.12979 1.17462 0.81381 0.80158 0.24652 0.78601 0.90885 0.75171 0.12075 0.09805 0.15624 1.17432 0.81388 0.75428 0.35452 0.83928 0.84201 0.87712 0.11629 0.05358 0.17454 1.17444 0.81390 0.76901 0.35381 0.80867 0.91287 0.81090 -0.04085 -0.02698 0.17099 1.17427 0.81407 0.74130 0.56962 0.89086 0.92182 0.83448 0.19960 0.21383 0.25632 1.17443 0.81377 0.77189 0.35874 0.82362 0.80667 0.90671 0.01697 0.14598 -0.04021 1.17436 0.81396 0.75068 0.56099 0.89498 0.80024 0.92996 -0.00293 0.23152 0.22820 1.17430 0.81407 0.74713 0.53879 0.89299 0.82149 0.92562 0.00996 0.25199 0.17175 1.17448 0.81403 0.74083 0.68785 0.81011 0.83067 0.89719 0.01644 0.22511 0.04989 1.17439 0.81405 0.75473 0.54575 0.93342 0.78491 0.89281 0.11704 0.16927 0.00142 1.17438 0.81428 0.74795 0.70134 0.93507 0.89475 0.79610 0.19602 0.15489 0.12174 1.17438 0.81431 0.75092 0.68119 0.71104 0.95637 0.95693 0.08158 0.17917 0.19070 1.17435 0.81429 0.74912 0.69391 0.98874 0.92693 0.71927 0.23500 0.16331 0.06993 0.51170 0.23125 0.50974 0.24459 0.51187 0.22323 0.49264 0.17493 0.49539 0.19612 0.51365 0.23707 0.51196 0.23712 0.51277 0.28541 0.51437 0.25815 0.50521 0.20206 0.51363 0.27962 0.51417 0.26082 0.51067 0.23570 0.51087 0.26095 0.51127 0.22735 0.51154 0.26712 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 Br O O O O O N 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 0.006699 -0.231101 -0.288768 -0.283397 -0.262159 -0.240236 -0.705032 -0.342322 0.167309 0.099459 0.434219 0.350118 0.141863 0.000177 0.253250 -0.616165 0.221433 -0.381966 -0.348101 -0.246604 -0.187785 -0.536519 -0.496588 -0.534856 0.257049 0.245670 0.264895 0.332433 0.308499 0.249278 0.250925 0.201825 0.227478 0.292732 0.206752 0.225005 0.253633 0.228181 0.261383 0.221335 0.00000 1.22959956e-01 1.41777804e+00 -9.71440724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3125 3.6036 -2.4692 4.3796 -137.9615 -153.5294 -137.9757 0.7368 14.0478 9.4123 5.1941 -10.3739 5.1798 0.7368 14.0478 9.4123 337.6244 28.4636 0.1645 49.6253 -32.0163 -6.5867 25.5945 -34.1989 -16.2823 -14.9463 -9550.3002 -1954.9372 -1154.6957 259.3760 378.0262 238.3338 -3.2185 234.3641 39.9793 -2035.6146 -1807.3612 -551.9540 11.7475 68.5100 80.7810 0 -1100.2588485 5.971E-9 1.519E-5 3.8616678,-7.7127132,3.8510454,0.547828,10.4441742,6.9978339 C01 [X(C17H16Br1N1O5)] 0.12296 1.417778 -0.9714407 @ -0.000004414 0.000000197 -0.000002101 -0.000038996 0.000031201 -0.000004667 -0.000011599 -0.000011305 0.000017880 0.000015426 0.000009377 -0.000017888 0.000001360 0.000019068 -0.000004548 -0.000003770 0.000021233 -0.000010557 0.000000829 0.000013677 0.000026413 0.000004524 -0.000049638 0.000011115 0.000019300 0.000014228 0.000015480 -0.000019938 0.000037523 0.000007171 -0.000006308 0.000006434 0.000001929 0.000017635 -0.000034252 -0.000011793 0.000047552 -0.000064536 0.000007546 0.000019092 0.000006007 -0.000029009 -0.000022921 0.000008064 0.000034165 -0.000001940 -0.000010209 -0.000003622 0.000016380 -0.000017733 0.000003996 0.000016228 -0.000002328 -0.000012908 -0.000009576 0.000008665 -0.000002115 -0.000018253 0.000004002 -0.000001822 0.000001518 -0.000003848 -0.000008275 -0.000017445 0.000031038 0.000004573 -0.000002929 -0.000005003 0.000005838 0.000012081 -0.000004096 0.000007146 -0.000009026 0.000001003 -0.000010218 -0.000001583 0.000004053 -0.000001518 -0.000004127 -0.000000636 0.000001486 -0.000022745 -0.000009182 -0.000012149 0.000001674 0.000017056 -0.000001407 0.000003159 -0.000001150 -0.000005543 -0.000000535 0.000000043 -0.000008655 -0.000006088 -0.000010678 0.000000189 0.000007684 -0.000013055 0.000002133 0.000004718 -0.000002251 0.000002590 -0.000000016 0.000002490 0.000012606 0.000002788 0.000003313 0.000004973 0.000003723 -0.000001834 0.000002684 -0.000001249 -0.000002780 -0.000004806 0.000002353 0.000000640 -0.000007046 0.000005434 0.000005205 -0.000009260 378.08959999999973 AuxInfo=1/0/N:24,23,22,21,19,18,16,20,11,12,17,15,9,10,8,14,13,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:40BrOOOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s8;s7s9;s2s6s10;s3s10;s4s14;s12s15;s5s11;s11;s17;s1s18;s19s20;s3;s4;s5;s8;s16;s18;s7;s7;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000292986 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H16BrNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.08959999999973 0 1 AuxInfo=1/0/N:24,23,22,21,19,18,16,20,11,12,17,15,9,10,8,14,13,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:40BrOOOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s8;s7s9;s2s6s10;s3s10;s4s14;s12s15;s5s11;s11;s17;s1s18;s19s20;s3;s4;s5;s8;s16;s18;s7;s7;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-846.inp" -scrdir="/scratch/" chk=000292986-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 000292986 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 79 16 16 16 16 16 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000170 0.000050 0.070620 0.027056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.033695e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2056.4252065807 273 635 273 86 86 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 40 40 40 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 0 378.08959999999973 AuxInfo=1/0/N:24,23,22,21,19,18,16,20,11,12,17,15,9,10,8,14,13,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:40BrOOOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s8;s7s9;s2s6s10;s3s10;s4s14;s12s15;s5s11;s11;s17;s1s18;s19s20;s3;s4;s5;s8;s16;s18;s7;s7;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.362303 0.000000 10.202535 4.537233 0.000000 10.356264 6.100181 2.918871 0.000000 6.168665 2.964195 4.933180 5.860862 0.000000 8.623841 2.318381 3.236800 5.725033 3.917677 0.000000 5.837801 4.500884 5.706023 4.804048 4.260617 6.027650 0.000000 5.443359 1.496541 4.902075 5.710468 2.836607 3.570009 3.099215 0.000000 6.540696 2.371702 3.790073 4.201711 2.971166 3.571835 2.460183 1.519207 0.000000 7.744108 2.360410 2.508711 3.755853 3.219241 2.499121 3.752020 2.400920 1.410682 0.000000 4.256969 2.477171 5.992543 6.605274 2.387381 4.580164 3.292778 1.520263 2.591162 3.582501 0.000000 6.712279 3.759775 4.310002 3.690976 3.704931 4.881237 1.397029 2.640949 1.414465 2.466738 3.298820 0.000000 7.649068 1.427762 3.178659 5.128690 3.170635 1.246198 4.796772 2.395441 2.348115 1.488629 3.520123 3.700540 0.000000 8.978568 3.749405 1.405227 2.521595 4.131189 3.229498 4.307632 3.760227 2.479123 1.420732 4.857726 2.910635 2.632107 0.000000 9.098790 4.734009 2.436748 1.400617 4.684374 4.622053 3.759369 4.312591 2.809513 2.424312 5.257171 2.483037 3.864670 1.433344 0.000000 8.080709 4.723036 3.738245 2.353069 4.490150 5.267159 2.454947 3.873030 2.409791 2.789803 4.616066 1.418716 4.255430 2.477711 1.415150 0.000000 4.780516 3.112280 6.015552 6.682962 1.390812 4.739121 3.933154 2.579185 3.202411 3.919023 1.428981 3.815228 3.843110 5.024212 5.432183 4.913606 0.000000 2.925767 3.538845 7.303203 7.715691 3.682982 5.797747 3.699680 2.530477 3.695401 4.832396 1.412519 4.152729 4.756241 6.109011 6.384646 5.553887 2.446137 0.000000 4.250187 4.419612 7.332943 7.839688 2.479739 6.040278 4.779071 3.871736 4.542357 5.318858 2.465388 4.948087 5.223148 6.363092 6.661645 6.032884 1.415615 2.821115 0.000000 1.963732 4.726328 8.409687 8.721829 4.205492 6.896414 4.576579 3.833930 4.892147 6.013521 2.450311 5.200048 5.920692 7.238210 7.444867 6.550746 2.816809 1.410253 2.432516 0.000000 2.928106 5.094027 8.435425 8.789343 3.754280 7.011038 5.061453 4.368632 5.248367 6.227708 2.848697 5.548475 6.125884 7.359478 7.577659 6.770963 2.454899 2.450151 1.413346 1.406234 0.000000 10.824597 4.746533 1.482787 4.055166 5.851934 3.057365 6.627937 5.390213 4.525058 3.174130 6.653734 5.252394 3.371712 2.474787 3.598978 4.832309 6.853924 7.899930 8.223182 9.103711 9.257673 0.000000 11.596845 6.782187 2.802803 1.473972 6.857690 5.947775 6.133848 6.649531 5.205469 4.446889 7.695906 4.941341 5.620623 3.055886 2.502246 3.695103 7.793872 8.857630 9.017021 9.936625 10.020442 3.577509 0.000000 7.052154 4.261923 5.480177 6.420952 1.467253 4.713506 5.415392 4.300994 4.294221 4.322084 3.740712 4.865241 4.250629 4.940415 5.450864 5.401210 2.458311 4.902979 2.891598 5.122274 4.304523 6.496352 7.358942 0.000000 5.263580 2.092355 5.551036 6.228538 3.919770 4.185338 3.258323 1.108954 2.179407 3.096393 2.143653 3.051809 3.079416 4.390788 4.855124 4.315468 3.466001 2.563147 4.608514 3.972291 4.815627 5.859470 7.125442 5.385604 0.000000 8.513593 5.771590 4.578821 2.484308 5.334669 6.354545 2.718456 4.809875 3.418921 3.884203 5.409571 2.192011 5.350473 3.445165 2.144918 1.095384 5.673615 6.209931 6.655117 7.102921 7.312828 5.699799 3.886271 6.140338 5.170216 0.000000 3.021702 3.749096 7.588561 7.959976 4.556334 6.061597 3.823978 2.717828 3.916499 5.080204 2.171144 4.347957 5.009974 6.365697 6.623621 5.763668 3.439824 1.095688 3.916522 2.177570 3.440399 8.047198 9.051491 5.868585 2.277466 6.397696 0.000000 4.823095 4.288467 6.295432 5.714536 4.060320 6.115646 1.016880 2.804716 2.697657 4.096003 2.644354 2.106001 4.874861 4.908009 4.578549 3.368177 3.418177 2.780923 4.127545 3.606820 4.211340 7.150722 7.020527 5.271104 2.888760 3.719175 2.927088 0.000000 6.328379 5.503702 6.258959 4.877610 5.050127 6.930530 1.015885 4.114532 3.372231 4.561449 4.225224 2.097537 5.717843 4.890536 4.072626 2.662796 4.743759 4.516321 5.440065 5.229881 5.661276 7.254705 6.262878 6.069403 4.235401 2.496149 4.622927 1.741158 0.000000 5.091746 5.159645 7.647307 8.171895 2.764181 6.483384 5.548661 4.762820 5.268404 5.887049 3.461553 5.632390 5.788860 6.798731 7.092269 6.560029 2.187168 3.914338 1.093344 3.417147 2.163897 8.613443 9.328864 2.579258 5.592817 7.142331 5.009645 5.000484 6.129649 0.000000 3.036552 6.153155 9.434042 9.720391 4.650597 8.017169 5.967794 5.462208 6.313324 7.284206 3.942309 6.538177 7.175165 8.379243 8.554328 7.719480 3.444874 3.442911 2.177605 2.177950 1.093614 10.291771 10.979230 4.957845 5.885610 8.191580 4.345407 5.116750 6.467485 2.488101 0.000000 10.923005 5.015426 2.136937 4.006678 6.425241 3.665939 6.524154 5.502285 4.598346 3.411216 6.886480 5.203478 3.777078 2.721269 3.601180 4.746006 7.284015 8.027731 8.685294 9.308661 9.610569 1.107787 3.457787 7.229994 5.782533 5.543396 8.035810 7.097735 7.103400 9.179041 10.673676 0.000000 11.848701 5.732583 2.061020 4.491906 6.628138 3.832473 7.602207 6.434374 5.547964 4.180417 7.641382 6.212209 4.329617 3.339194 4.323416 5.657170 7.727738 8.923275 9.060481 10.089309 10.162452 1.101187 3.716160 7.093617 6.944775 6.443337 9.112874 8.159088 8.179835 9.361205 11.172119 1.809644 0.000000 10.374076 4.093718 2.131662 4.890711 5.495583 2.151982 6.734422 4.993598 4.421744 3.057607 6.237154 5.402547 2.756825 2.852115 4.187379 5.262834 6.454225 7.467430 7.816153 8.663733 8.827750 1.101779 4.602756 6.178392 5.462228 6.236247 7.616006 7.111984 7.477301 8.226478 9.859917 1.819792 1.808477 0.000000 11.609233 6.586008 2.814532 2.137840 7.137009 5.725488 6.225772 6.521020 5.155625 4.351989 7.723565 5.019082 5.435246 3.066478 2.750664 3.912627 7.998932 8.834417 9.297518 10.012492 10.231834 3.162628 1.106607 7.801211 6.858014 4.211942 8.907329 7.084231 6.428640 9.711549 11.238454 2.733626 3.388148 4.201396 0.000000 12.372629 7.825570 3.885853 2.045633 7.765069 7.048235 6.744008 7.598177 6.118345 5.476489 8.594224 5.672408 6.699502 4.104955 3.339212 4.324163 8.674185 9.712191 9.843231 10.754187 10.825830 4.615642 1.101644 8.205342 8.044593 4.249026 9.898081 7.686626 6.722109 10.125807 11.754331 4.432610 4.637924 5.667120 1.806152 0.000000 11.886075 6.764378 2.388504 2.134080 6.704013 5.623467 6.675031 6.829207 5.456550 4.496703 7.832575 5.399564 5.488665 3.082940 2.925390 4.260165 7.783252 9.088584 8.995978 10.132225 10.103713 3.192546 1.100421 7.042164 7.420622 4.597603 9.370006 7.492209 6.897655 9.213999 11.047394 3.381654 3.094345 4.208058 1.802887 1.814592 0.000000 7.022220 4.580429 6.291036 7.470851 2.130573 5.044729 6.262222 4.805354 5.081077 5.095167 4.093822 5.784518 4.737395 5.832578 6.465832 6.427689 2.776801 5.113560 2.883975 5.163764 4.226875 7.166975 8.350845 1.106486 5.839897 7.197749 6.109622 5.985841 6.962800 2.396316 4.753701 7.942174 7.738998 6.712917 8.748573 9.227994 7.982013 0.000000 8.044797 4.421324 4.767852 5.928762 2.044368 4.322489 5.800836 4.659796 4.406790 4.098271 4.429959 5.016358 4.052570 4.470984 5.079344 5.305545 3.322090 5.712956 3.958591 6.092935 5.366288 5.798986 6.711789 1.098919 5.767664 6.074344 6.599269 5.822567 6.438046 3.674086 6.052110 6.627660 6.277313 5.537450 7.193091 7.564044 6.268739 1.804810 0.000000 7.054366 5.090948 6.039718 6.508715 2.133446 5.684371 5.346957 4.853315 4.710404 4.924275 4.132940 4.977206 5.108329 5.412712 5.653491 5.439877 2.795530 5.157498 2.886463 5.193795 4.239043 7.199622 7.568159 1.106897 5.905516 6.010927 6.168683 5.226210 5.848064 2.370165 4.756468 7.888767 7.783577 7.006708 8.118216 8.311162 7.314121 1.814606 1.805472 0.000000 C17H16BrNO5 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 0 378.08959999999973 AuxInfo=1/0/N:24,23,22,21,19,18,16,20,11,12,17,15,9,10,8,14,13,1,7,6,5,4,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1/rA:40BrOOOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s9;s8;s7s9;s2s6s10;s3s10;s4s14;s12s15;s5s11;s11;s17;s1s18;s19s20;s3;s4;s5;s8;s16;s18;s7;s7;s19;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4231407 0.0902453 0.0852924 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= 15400 NPrTT= 78747 LenC2= 13567 LenP2D= 42759. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 273 RedAO= T EigKep= 1.89D-04 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 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= 266 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1099.93358256754 -1100.03352864861 -0.099946081074 -1100.07232992369 -0.038801275078 -1099.56642041874 0.505909504948 -1100.21778111114 -0.651360692401 -1100.25269634589 -0.034915234743 -1100.25842610767 -0.005729761783 -1100.25874556032 -0.000319452657 -1100.25879457472 -0.000049014395 -1100.25880267805 -0.000008103330 -1100.25880312243 -0.000000444375 -1100.25880319487 -0.000000072444 -1100.25880320228 -0.000000007412 -1100.25880320374 -0.000000001454 -1100.25880320391 -0.000000000170 -1100.25880320395 -0.000000000045 -1100.25880320 16 1.086298503484e+03 -6.677887484312e+03 2.434904971043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=709967317. IVT= 245941 IEndB= 245941 NGot= 939524096 MDV= 239842055 LenX= 239842055 LenY= 239767085 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= 37401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523419 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=709733503. 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= 37401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 7.74D+02 1.52D+01. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.68D+02 2.04D+00. 120 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.42D+00 2.08D-01. 120 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.45D-03 3.65D-03. 99 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.98D-07 3.66D-05. 15 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.72D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 4.44D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 598 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.710 29.318 193.069 -14.467 1.036 163.131 618.030 96.376 386.995 -47.732 10.568 308.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4965.600S 2018-04-24T11:33:52.000+02:00 -18.80927 -18.79626 -18.78679 -18.78080 -18.75211 -14.01475 -10.02239 -9.98842 -9.98269 -9.97059 -9.97019 -9.96562 -9.96226 -9.96115 -9.94121 -9.94083 -9.93678 -9.93649 -9.93290 -9.93117 -9.92608 -9.92069 -9.90843 -0.99733 -0.98760 -0.96659 -0.94720 -0.93175 -0.85066 -0.81430 -0.77743 -0.76177 -0.73028 -0.70724 -0.69389 -0.68381 -0.65888 -0.64295 -0.63837 -0.61082 -0.58163 -0.57236 -0.55316 -0.54374 -0.51312 -0.49963 -0.49259 -0.47735 -0.46589 -0.45369 -0.44852 -0.44415 -0.43266 -0.42612 -0.42463 -0.41468 -0.41357 -0.40749 -0.39285 -0.39142 -0.38691 -0.38127 -0.37167 -0.36603 -0.36379 -0.35595 -0.35277 -0.34832 -0.34607 -0.33854 -0.31588 -0.30938 -0.30699 -0.29749 -0.29139 -0.27889 -0.26376 -0.26267 -0.25856 -0.25183 -0.24260 -0.22677 -0.22063 -0.20722 -0.19990 -0.17311 -0.07747 -0.06978 -0.05450 -0.05321 -0.02232 0.01520 0.02590 0.02850 0.03172 0.03995 0.04425 0.05454 0.05888 0.06992 0.08174 0.08975 0.09254 0.09847 0.10066 0.11357 0.11535 0.12440 0.13040 0.13506 0.13917 0.14245 0.15727 0.16182 0.16428 0.17257 0.17709 0.17844 0.18373 0.18637 0.19106 0.19768 0.19976 0.20473 0.21055 0.21955 0.22021 0.22440 0.23104 0.23711 0.24627 0.25255 0.25653 0.26160 0.27437 0.27964 0.28193 0.28907 0.29593 0.29843 0.30615 0.30760 0.31326 0.31604 0.32341 0.32997 0.34044 0.34630 0.34879 0.35095 0.35601 0.36444 0.36598 0.37158 0.37903 0.38367 0.39288 0.39637 0.39758 0.40066 0.40926 0.41377 0.41918 0.42953 0.43381 0.44008 0.44383 0.44990 0.45310 0.46107 0.46710 0.47545 0.48730 0.49320 0.50161 0.50865 0.52515 0.53591 0.56146 0.56538 0.56790 0.58490 0.60316 0.61017 0.61315 0.62627 0.63941 0.64540 0.67137 0.67790 0.68850 0.70668 0.72964 0.74176 0.75557 0.76597 0.78923 0.79860 0.82390 0.83816 0.84055 0.84617 0.84823 0.85520 0.87243 0.88402 0.89513 0.90199 0.91695 0.92744 0.92839 0.95090 0.96160 0.96932 0.97830 0.98904 0.99916 1.02067 1.02699 1.03711 1.05008 1.05734 1.06998 1.09498 1.09904 1.11196 1.11685 1.13064 1.14441 1.14769 1.15564 1.17037 1.19290 1.20593 1.22431 1.22777 1.25137 1.28330 1.29755 1.34402 1.35585 1.37970 1.42644 1.47478 1.69505 1.74838 1.78526 1.80519 1.83993 7.59115 22.25168 22.35158 22.50302 22.50614 22.51162 22.51389 22.54102 22.56399 22.57765 22.61521 22.64032 22.66218 22.67972 22.70614 22.72166 22.76300 22.82406 31.50136 41.52677 41.55247 41.55840 41.57473 41.58493 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 Br O O O O O N 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 0.006686 -0.231214 -0.288816 -0.283416 -0.262300 -0.240242 -0.705151 -0.342075 0.167412 0.099415 0.433941 0.350398 0.141958 0.000395 0.253273 -0.616544 0.221837 -0.381907 -0.348174 -0.246578 -0.187844 -0.536723 -0.496631 -0.534848 0.256948 0.245738 0.264897 0.332450 0.308495 0.249226 0.250946 0.201856 0.227512 0.292796 0.206788 0.225005 0.253620 0.228175 0.261378 0.221318 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 Br O O O O O N C C C C C C C C C C C C C C C C C 0.006686 -0.231214 -0.288816 -0.283416 -0.262300 -0.240242 -0.064206 -0.085127 0.167412 0.099415 0.433941 0.350398 0.141958 0.000395 0.253273 -0.370805 0.221837 -0.117010 -0.098948 -0.246578 0.063102 0.185441 0.188782 0.176023 0.00000 -6.96959528e-02 1.31142118e+00 1.11622914e+00 3.53709979e+02 2.93181074e+01 1.93069471e+02 -1.44669463e+01 1.03599635e+00 1.63131439e+02 -6.5530 -2.9283 0.0006 0.0008 0.0008 3.0445 20.6449 29.2883 39.9497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6191 29.2349 39.9394 49.8286 71.3975 76.3657 93.1674 104.8016 117.9829 120.6643 145.5776 167.9793 178.9790 182.1042 186.7758 214.7408 216.9459 236.6692 245.3096 257.2722 279.2276 295.9985 302.3351 316.3798 342.6652 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