Gaussian 09 GINC-KIMIK2027 CBGUSER 000116136 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:13,14,4,5,20,18,19,15,16,17,12,11,10,8,6,9,7,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OO1NCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s2s3s6;;s1s6s8;s8;s6;s8;s4;s5;s11s12;s10;s10;s16;s17;s18s19;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25149.inp" -scrdir="/scratch/" chk=000116136.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116136 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 9 38 7 4 5 7 13 21 22 14 23 24 7 9 11 9 10 12 16 17 15 25 15 26 27 28 29 30 31 32 33 18 34 19 35 20 36 20 37 39 1.3655 0.9697 1.2372 1.456 1.4614 1.4058 1.5193 1.0957 1.0951 1.5193 1.0929 1.0959 1.4565 1.3949 1.3948 1.3961 1.4467 1.396 1.3947 1.3949 1.3949 1.087 1.3949 1.0876 1.0946 1.0952 1.0944 1.0952 1.0911 1.0947 1.0861 1.3949 1.0875 1.3949 1.0875 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 3 3 3 13 13 21 3 3 3 14 14 23 7 7 9 2 2 3 9 9 10 1 1 6 8 8 16 6 6 15 8 8 15 4 4 4 27 27 28 5 5 5 30 30 31 11 11 12 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 38 5 7 7 13 21 22 21 22 22 14 23 24 23 24 24 9 11 11 3 6 6 10 12 12 6 8 8 16 17 17 15 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 33 18 34 34 19 35 35 20 36 36 20 37 37 19 39 39 111.4741 115.6646 122.1726 122.1628 111.1818 108.5294 109.8019 108.7362 110.9696 107.5117 111.1796 110.8133 108.9928 109.3856 110.0478 106.304 121.0153 118.9819 120.0028 124.2424 116.8797 118.8739 121.0347 119.8281 119.1372 119.6576 120.2597 120.0827 120.0241 119.9805 119.9953 120.0014 120.7824 119.2116 120.0907 120.9622 118.9471 111.2504 111.077 110.3309 107.6838 108.1739 108.2039 110.9415 112.7099 110.0264 107.3009 107.78 107.8953 119.9943 119.9904 120.015 120.0075 120.9432 119.0492 120.0011 120.9424 119.0565 120.0002 120.015 119.9848 120.0007 120.0045 119.9948 119.9951 120.0064 119.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 5 5 5 7 7 7 4 4 4 7 7 7 4 4 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 9 9 12 12 9 9 10 10 8 8 17 17 8 8 16 16 6 6 25 25 8 8 26 26 10 10 34 34 10 10 35 35 16 16 36 36 17 17 37 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 8 13 21 22 13 21 22 14 23 24 14 23 24 2 6 2 6 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 3 2 3 1 8 1 8 15 25 15 25 1 6 1 6 16 17 16 17 15 26 15 26 18 34 18 34 19 35 19 35 12 33 12 33 11 33 11 33 20 36 20 36 20 37 20 37 19 39 19 39 18 39 18 39 179.7245 -0.3571 89.9991 -150.4499 -33.1932 -90.0005 29.5505 146.8072 89.9982 -148.1242 -31.4793 -90.0022 31.8754 148.5203 0.001 179.2568 -179.9986 -0.7428 -61.1226 58.8227 178.8124 179.4496 -60.6051 59.3845 61.3978 -178.6569 -58.6672 -61.0348 59.3195 179.7894 176.2609 -63.3848 57.0851 59.8243 -179.8214 -59.3515 89.2867 -90.0236 -90.6911 89.9986 -0.0461 -179.9646 179.9316 0.013 179.9715 0.7672 -0.0066 -179.2109 0.0045 179.9225 -179.9282 -0.0102 -89.9405 89.9687 89.9926 -90.0982 0.0009 179.9506 -179.9331 0.0166 179.8961 -0.0387 -0.0131 -179.9479 -179.8971 0.0278 0.0122 179.9371 -0.0027 -179.8247 179.2141 -0.6079 0.0055 179.8275 -179.9452 -0.1232 0.008 -179.9711 179.9442 -0.035 -0.0063 179.9825 -179.9326 0.0562 -0.0021 -179.9906 179.9771 -0.0114 0.0013 179.9897 -179.9875 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11131 LenP2D= 35791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.51D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00356 0.00451 0.00532 0.00582 0.00947 0.01156 0.01837 0.01926 0.01951 0.01982 0.02135 0.02148 0.02154 0.02156 0.02157 0.02157 0.02158 0.02159 0.02162 0.02164 0.02165 0.02178 0.02211 0.02264 0.02860 0.03735 0.04211 0.04386 0.04896 0.05499 0.05508 0.05614 0.05630 0.05741 0.05782 0.09438 0.09563 0.12748 0.13008 0.15585 0.15911 0.15946 0.15974 0.15987 0.15998 0.16000 0.16001 0.16004 0.16012 0.16024 0.16032 0.16058 0.16289 0.16386 0.21699 0.21993 0.22018 0.22044 0.22120 0.23376 0.23782 0.24020 0.24095 0.24905 0.24971 0.25188 0.25485 0.26516 0.29964 0.30492 0.30845 0.33879 0.34135 0.34176 0.34220 0.34225 0.34269 0.34288 0.34319 0.34458 0.34731 0.35093 0.35114 0.35165 0.35196 0.35267 0.35270 0.35276 0.35384 0.36330 0.36606 0.37045 0.39128 0.40902 0.42234 0.42508 0.43108 0.43702 0.45538 0.46327 0.46437 0.46465 0.46516 0.46657 0.47164 0.48903 0.49906 0.52569 0.55534 0.88143 RFO step: Lambda=-3.59780311D-08. 1 2 3 0.00125474 0.00000109 0.00000000 0.00000076 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.66098 1.87889 2.41296 2.80391 2.79487 2.61638 2.91695 2.08529 2.08973 2.91969 2.07796 2.09195 2.86796 2.68007 2.67542 2.69915 2.82281 2.67822 2.69415 2.68691 2.66671 2.06922 2.66613 2.07087 2.08876 2.08396 2.08962 2.08862 2.08697 2.08993 2.06827 2.67104 2.07327 2.66724 2.07101 2.67141 2.07064 2.67372 2.07068 2.07000 1.92080 2.04972 2.05515 2.17812 1.95641 1.88140 1.88469 1.91278 1.93348 1.89325 1.96937 1.90488 1.88129 1.92433 1.92160 1.85858 2.14902 2.05764 2.06889 2.12502 2.07640 2.08081 2.11067 2.06249 2.11001 2.03747 2.12518 2.12029 2.11288 2.10428 2.06586 2.11200 2.06679 2.10427 2.11348 2.07148 2.09745 1.94432 1.91773 1.92616 1.89214 1.88952 1.89278 1.94598 1.93033 1.92457 1.88766 1.88409 1.88949 2.08811 2.09727 2.09748 2.10673 2.08867 2.08528 2.10906 2.07896 2.09504 2.09931 2.08768 2.09607 2.09972 2.08967 2.09377 2.08562 2.09868 2.09886 3.11667 -0.00135 1.62687 -2.54984 -0.50766 -1.53514 0.57133 2.61351 1.44342 -2.69399 -0.68213 -1.67616 0.46961 2.48147 -0.06730 3.12177 3.05222 -0.04190 -1.01906 1.07813 -3.11860 -3.10726 -1.01007 1.07639 1.08745 -3.09854 -1.01208 -0.99399 1.10711 -3.08671 -3.12889 -1.02780 1.06157 1.10864 -3.07344 -0.98408 1.95691 -1.23083 -1.05005 2.04540 0.15436 -3.01073 -3.12269 -0.00460 3.05299 -0.07170 0.03971 -3.08498 -0.05058 3.11570 3.08562 -0.03129 -0.88322 2.27799 2.26391 -0.85807 0.03338 3.13263 -3.11360 -0.01435 -3.13217 -0.06696 -0.00978 3.05543 3.12766 -0.03085 0.00516 3.12984 -0.03797 3.13055 3.08636 -0.02831 0.00041 3.11508 -3.09821 0.01645 0.00377 3.12879 -3.06158 0.06343 0.00549 3.14007 -3.11903 0.01555 0.00699 3.14055 -3.11795 0.01561 -0.01160 3.13803 3.13702 0.00346 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 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 0.00001 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-0.00001 -0.00008 0.00005 -0.00011 0.00012 -0.00007 0.00016 0.00063 0.00050 0.00059 0.00047 -0.00009 -0.00009 -0.00005 -0.00005 -0.00008 -0.00013 0.00004 -0.00001 0.00008 0.00005 -0.00004 -0.00008 0.00015 0.00007 0.00002 -0.00007 -0.00006 0.00002 -0.00006 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00005 0.00005 0.00008 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 2.66090 1.87886 2.41293 2.80387 2.79479 2.61643 2.91698 2.08528 2.08973 2.91973 2.07797 2.09197 2.86798 2.68010 2.67540 2.69916 2.82286 2.67824 2.69415 2.68695 2.66671 2.06923 2.66614 2.07087 2.08877 2.08397 2.08962 2.08861 2.08698 2.08993 2.06827 2.67103 2.07325 2.66724 2.07101 2.67142 2.07065 2.67372 2.07068 2.07000 1.92091 2.04965 2.05521 2.17814 1.95645 1.88129 1.88478 1.91278 1.93344 1.89327 1.96948 1.90485 1.88140 1.92414 1.92158 1.85862 2.14887 2.05770 2.06897 2.12505 2.07643 2.08075 2.11077 2.06245 2.10995 2.03745 2.12523 2.12026 2.11307 2.10418 2.06577 2.11195 2.06679 2.10431 2.11354 2.07148 2.09738 1.94437 1.91782 1.92612 1.89209 1.88947 1.89279 1.94612 1.93030 1.92447 1.88768 1.88404 1.88950 2.08810 2.09731 2.09745 2.10676 2.08875 2.08517 2.10912 2.07898 2.09496 2.09934 2.08766 2.09606 2.09971 2.08963 2.09382 2.08558 2.09868 2.09890 3.11578 -0.00203 1.62474 -2.55202 -0.50983 -1.53668 0.56975 2.61194 1.44222 -2.69539 -0.68344 -1.67802 0.46756 2.47951 -0.06749 3.12165 3.05268 -0.04136 -1.01886 1.07836 -3.11833 -3.10695 -1.00973 1.07676 1.08777 -3.09820 -1.01171 -0.99505 1.10615 -3.08774 -3.12984 -1.02864 1.06065 1.10777 -3.07421 -0.98492 1.95695 -1.23086 -1.04996 2.04542 0.15455 -3.01076 -3.12255 -0.00467 3.05285 -0.07171 0.03963 -3.08493 -0.05068 3.11582 3.08555 -0.03113 -0.88260 2.27849 2.26450 -0.85760 0.03329 3.13254 -3.11365 -0.01440 -3.13225 -0.06709 -0.00973 3.05543 3.12774 -0.03080 0.00512 3.12976 -0.03782 3.13062 3.08637 -0.02838 0.00035 3.11510 -3.09828 0.01647 0.00376 3.12878 -3.06156 0.06346 0.00550 3.14012 -3.11899 0.01563 0.00697 3.14055 -3.11797 0.01561 -0.01158 3.13803 3.13700 0.00343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.007331 0.001255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.682016e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 9 38 7 4 5 7 13 21 22 14 23 24 7 9 11 9 10 12 16 17 15 25 15 26 27 28 29 30 31 32 33 18 34 19 35 20 36 20 37 39 1.4081 0.9943 1.2769 1.4838 1.479 1.3845 1.5436 1.1035 1.1058 1.545 1.0996 1.107 1.5177 1.4182 1.4158 1.4283 1.4938 1.4173 1.4257 1.4219 1.4112 1.095 1.4109 1.0959 1.1053 1.1028 1.1058 1.1052 1.1044 1.1059 1.0945 1.4135 1.0971 1.4114 1.0959 1.4137 1.0957 1.4149 1.0958 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 5 3 3 3 13 13 21 3 3 3 14 14 23 7 7 9 2 2 3 9 9 10 1 1 6 8 8 16 6 6 15 8 8 15 4 4 4 27 27 28 5 5 5 30 30 31 11 11 12 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 38 5 7 7 13 21 22 21 22 22 14 23 24 23 24 24 9 11 11 3 6 6 10 12 12 6 8 8 16 17 17 15 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 33 18 34 34 19 35 35 20 36 36 20 37 37 19 39 39 110.0539 117.44 117.7515 124.797 112.0938 107.7961 107.9846 109.5941 110.7805 108.4754 112.8368 109.1417 107.79 110.2562 110.0996 106.4888 123.1295 117.8941 118.5386 121.7548 118.9687 119.2218 120.9324 118.1723 120.8946 116.7386 121.7637 121.4836 121.0593 120.5665 118.3649 121.0085 118.4184 120.5659 121.0932 118.687 120.1751 111.4011 109.878 110.3608 108.4115 108.2618 108.4485 111.4966 110.5996 110.2698 108.1552 107.9502 108.2599 119.6401 120.1649 120.1769 120.7068 119.6718 119.4779 120.8402 119.1157 120.037 120.2814 119.6155 120.0962 120.305 119.7294 119.9644 119.4973 120.2453 120.2557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 5 5 5 7 7 7 4 4 4 7 7 7 4 4 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 9 9 12 12 9 9 10 10 8 8 17 17 8 8 16 16 6 6 25 25 8 8 26 26 10 10 34 34 10 10 35 35 16 16 36 36 17 17 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 8 13 21 22 13 21 22 14 23 24 14 23 24 2 6 2 6 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 2 3 2 3 1 8 1 8 15 25 15 25 1 6 1 6 16 17 16 17 15 26 15 26 18 34 18 34 19 35 19 35 12 33 12 33 11 33 11 33 20 36 20 36 20 37 20 37 19 39 19 39 18 39 18 178.5722 -0.0774 93.2129 -146.0953 -29.0869 -87.9572 32.7346 149.743 82.7018 -154.3541 -39.0831 -96.0372 26.9069 142.1779 -3.856 178.8641 174.8794 -2.4005 -58.388 61.7725 -178.6824 -178.033 -57.8725 61.6726 62.3063 -177.5332 -57.9881 -56.9515 63.4325 -176.8556 -179.2724 -58.8884 60.8236 63.5206 -176.0954 -56.3834 112.1225 -70.5211 -60.1634 117.193 8.844 -172.5024 -178.9171 -0.2635 174.9237 -4.1078 2.2752 -176.7563 -2.8978 178.5165 176.7932 -1.7925 -50.605 130.519 129.7124 -49.1636 1.9125 179.4865 -178.3963 -0.8223 -179.4602 -3.8367 -0.5601 175.0634 179.2016 -1.7676 0.2959 179.3267 -2.1756 179.3673 176.8352 -1.622 0.0237 178.4807 -177.5145 0.9424 0.2161 179.2664 -175.4158 3.6345 0.3144 179.9129 -178.7075 0.891 0.4006 179.9402 -178.6451 0.8946 -0.6644 179.7959 179.7381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13219 0.85953 0.94300 0.88150 1.14838 1.04465 1.30195 0.30136 0.26215 0.50369 1.13247 0.85921 0.97113 0.85432 1.22985 1.10151 1.06549 0.41344 0.39227 0.22195 1.15920 0.83109 0.82329 0.66878 1.01022 1.12297 0.95027 0.15187 0.35424 0.02890 1.17426 0.81429 0.73603 0.60735 0.81879 0.87001 0.97430 0.10942 0.06487 0.19554 1.17427 0.81424 0.73582 0.61683 0.95475 0.91842 0.78630 0.19681 0.11248 0.06643 1.17418 0.81378 0.75382 0.37694 0.91345 0.93542 0.82453 -0.12524 -0.11279 0.22261 1.17442 0.81381 0.78661 0.25752 0.87381 0.79879 0.86067 0.14916 0.16346 0.04229 1.17418 0.81378 0.74578 0.39142 0.90720 0.93232 0.83205 -0.15566 -0.06289 0.24354 1.17433 0.81370 0.76722 0.33875 0.96874 0.77710 0.83255 0.08005 0.08264 0.19199 1.17427 0.81378 0.74920 0.45783 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0.51478 0.27023 0.51669 0.23384 0.51417 0.27030 0.52048 0.24462 0.51752 0.21824 0.51853 0.22466 0.51989 0.24197 0.52014 0.24342 0.48745 0.14048 0.51995 0.24252 -2.1645 0.2679 -4.3847 4.8972 -100.8810 -113.3454 -121.7569 -4.2623 -11.7800 -2.1589 11.1134 -1.3509 -9.7625 -4.2623 -11.7800 -2.1589 -48.3129 -30.4729 -10.3197 -8.3602 36.9151 -15.6053 -46.9377 5.3396 4.5386 0.0424 -5956.2968 -1402.4419 -915.0187 -144.5924 -51.2119 -25.4786 -3.9837 -11.2415 -23.2492 -1273.9255 -1209.3113 -411.2715 -28.6362 35.7781 -28.1930 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:13,14,4,5,20,18,19,15,16,17,12,11,10,8,6,9,7,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OO1NCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s2s3s6;;s1s6s8;s8;s6;s8;s4;s5;s11s12;s10;s10;s16;s17;s18s19;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.790043 0.000000 3.169378 2.325545 0.000000 4.342914 2.757988 1.483763 0.000000 3.180443 3.700510 1.478981 2.532082 0.000000 2.406502 2.410572 2.504361 3.858502 2.971961 0.000000 2.887850 1.276881 1.384528 2.455932 2.537995 1.517659 0.000000 2.478004 4.689624 4.636666 6.048253 4.551169 2.483420 3.889801 0.000000 1.408132 3.483240 3.275154 4.649050 3.368330 1.418232 2.582127 1.428330 0.000000 2.939300 5.922046 5.720773 7.081837 5.476128 3.850704 5.120716 1.493764 2.542617 0.000000 3.701199 3.042045 3.544570 4.812415 3.959079 1.415773 2.513594 2.840692 2.436050 4.334169 0.000000 3.746915 5.025361 5.238403 6.663861 5.210414 2.838666 4.350732 1.417250 2.441346 2.532580 2.439497 0.000000 4.375129 3.417965 2.511390 1.543583 3.393932 4.615144 3.280362 6.493744 5.069665 7.294947 5.783629 7.345207 0.000000 4.525363 4.513714 2.519566 3.303919 1.545031 3.748443 3.448238 5.347050 4.381404 6.381761 4.273514 5.678787 4.504453 0.000000 4.227631 4.360129 4.805668 6.152071 4.973288 2.460543 3.825217 2.462595 2.820973 3.831902 1.411162 1.410858 7.052936 5.215253 0.000000 3.045945 6.170886 6.137205 7.343396 6.060159 4.499321 5.527218 2.541921 3.142564 1.425682 5.201882 3.689513 7.265783 7.195337 4.888905 0.000000 4.095916 7.151236 6.719202 8.128356 6.223203 4.914391 6.249261 2.532426 3.695612 1.421853 5.215854 3.114637 8.419979 6.925155 4.479351 2.445473 0.000000 4.228538 7.529723 7.386200 8.547980 7.194713 5.885664 6.876292 3.839239 4.501629 2.467479 6.585252 4.890097 8.341329 8.336871 6.179702 1.413452 2.823210 0.000000 5.038027 8.350581 7.876704 9.231393 7.333903 6.207594 7.468242 3.831365 4.902897 2.464034 6.594432 4.469822 9.364365 8.106285 5.858630 2.823074 1.411445 2.443346 0.000000 5.096163 8.520933 8.173514 9.422144 7.768161 6.622561 7.743912 4.348016 5.234659 2.854308 7.188095 5.212546 9.331357 8.748371 6.594734 2.451807 2.451416 1.413650 1.414873 0.000000 4.957806 2.373312 2.102397 1.103490 3.373265 4.044694 2.553258 6.415503 5.053641 7.568304 4.775000 6.866891 2.177792 3.921662 6.175837 7.839103 8.675256 9.110355 9.838763 10.037437 0.000000 5.053730 3.740053 2.106575 1.105836 2.588439 4.574434 3.306709 6.712144 5.358563 7.733000 5.434144 7.285613 2.194706 2.950870 6.743964 8.093323 8.658761 9.261042 9.759901 10.035142 1.792755 0.000000 2.421891 3.944850 2.112599 3.412707 1.099611 2.552308 2.679638 3.607929 2.559064 4.437584 3.592705 4.371639 4.075530 2.184644 4.374493 5.094256 5.132451 6.205703 6.238538 6.711207 4.197524 3.644311 0.000000 3.521439 4.384536 2.100789 2.635338 1.107011 3.903364 3.330937 5.276037 4.078982 5.994417 5.007772 6.101963 3.098517 2.188182 5.996988 6.416366 6.713557 7.424402 7.684662 8.006286 3.672586 2.505752 1.767941 0.000000 4.567259 2.909538 3.666092 4.717786 4.265004 2.163090 2.675039 3.934732 3.422123 5.427728 1.094986 3.436206 5.853387 4.344053 2.182186 6.258794 6.294994 7.652831 7.680525 8.281145 4.465242 5.283416 4.162099 5.336622 0.000000 4.637982 6.084338 6.321398 7.755052 6.214649 3.934336 5.445223 2.168078 3.432551 2.729206 3.434658 1.095859 8.417298 6.613544 2.178464 3.908943 2.906181 4.897456 4.138311 4.998297 7.959882 8.359375 5.326025 7.080557 4.346098 0.000000 4.102906 4.145103 2.782251 2.202162 3.204035 4.833144 3.720445 6.402512 5.022150 7.028367 6.113908 7.392641 1.105322 4.436673 7.278848 6.960957 8.064901 7.921441 8.908286 8.844912 3.105898 2.571209 3.780059 2.602517 6.341402 8.428719 0.000000 4.048539 2.977632 2.783990 2.180908 3.874049 4.359435 3.084787 6.135358 4.740674 6.902989 5.546509 7.011660 1.102783 5.120775 6.772405 6.733029 8.134513 7.818343 9.053253 8.915687 2.499459 3.102765 4.339645 3.753140 5.673365 8.065455 1.791044 0.000000 5.469704 4.181063 3.463632 2.189323 4.318251 5.641935 4.235153 7.588456 6.162797 8.392720 6.738936 8.409719 1.105780 5.249064 8.050593 8.321790 9.522374 9.368722 10.450220 10.382557 2.532830 2.528392 5.096757 3.934037 6.697902 9.488211 1.791784 1.791833 0.000000 5.339015 4.708922 2.785215 3.063292 2.204589 4.474617 3.849897 6.322814 5.263137 7.400790 4.961029 6.626036 4.357277 1.105248 6.029965 8.146657 8.004807 9.307628 9.185086 9.782474 3.579221 2.410422 3.110580 2.572165 4.824884 7.589477 4.413746 5.118892 4.901207 0.000000 4.662887 4.344238 2.820316 3.792217 2.192589 3.367743 3.331519 4.987231 4.177620 6.167349 3.543521 5.056882 5.122391 1.104379 4.418401 7.115593 6.683775 8.324983 7.959891 8.703068 4.170851 3.619850 2.527207 3.106204 3.520799 5.960441 5.203926 5.586181 5.905678 1.789383 0.000000 4.953487 5.542102 3.466851 4.238315 2.189559 4.500158 4.407014 5.687780 4.886050 6.553447 5.008339 6.048630 5.279927 1.105942 5.749321 7.428350 6.892890 8.453040 7.988800 8.707797 4.955138 3.779702 2.535342 2.508483 5.193435 6.884596 5.018912 5.945948 6.009784 1.788326 1.791130 0.000000 5.321986 5.092106 5.672840 6.958880 5.851646 3.450063 4.689820 3.451921 3.915425 4.708174 2.177486 2.177340 7.958655 5.885118 1.094480 5.798436 5.183204 7.030375 6.529440 7.350946 6.877197 7.502075 5.323137 6.912354 2.518105 2.511897 8.248231 7.693722 8.915417 6.636978 4.965125 6.400541 0.000000 2.769776 5.511645 5.752625 6.841453 5.924713 4.203363 5.042641 2.759825 2.979958 2.187433 5.006903 3.918682 6.657282 7.171248 4.908187 1.097126 3.441348 2.174334 3.918082 3.440258 7.257534 7.689600 5.080493 6.274587 5.989760 4.319343 6.450943 6.003307 7.676142 8.034358 7.114224 7.548498 5.852664 0.000000 4.537113 7.297124 6.760025 8.217761 6.151975 4.934684 6.332793 2.734788 3.919489 2.176956 5.023466 2.917583 8.693156 6.615550 4.166535 3.438352 1.095929 3.919056 2.177569 3.443784 8.743829 8.656494 5.080780 6.731908 6.048242 2.600811 8.371156 8.504074 9.795242 7.712065 6.269997 6.509237 4.739496 4.347902 0.000000 4.756179 7.942952 7.907285 8.950600 7.821787 6.555145 7.399204 4.714830 5.206210 3.455925 7.338874 5.801042 8.568116 9.067945 7.030484 2.174678 3.918837 1.095737 3.438591 2.180033 9.502520 9.711517 6.898113 7.963298 8.373914 5.850245 8.138695 7.967808 9.539500 9.987705 9.121075 9.227096 7.896789 2.495557 5.014721 0.000000 5.992733 9.288340 8.704219 10.080857 8.041692 7.063404 8.356017 4.705235 5.814226 3.452751 7.355920 5.168090 10.271791 8.681596 6.528089 3.918821 2.174117 3.437615 1.095755 2.179731 10.713271 10.538467 6.943909 8.382327 8.421459 4.701163 9.779134 10.022677 11.357248 9.777260 8.517121 8.451294 7.097168 5.013641 2.503457 4.346495 0.000000 0.994266 4.742607 4.119187 5.259184 3.949213 3.246579 3.876327 2.516639 1.982818 2.426629 4.415292 3.919111 5.158466 5.255275 4.687649 2.312904 3.510582 3.341138 4.259582 4.193830 5.920419 5.925812 3.078062 4.162459 5.368222 4.636822 4.750871 4.813886 6.230407 6.127742 5.415459 5.528528 5.767489 2.236282 4.124701 3.877544 5.234315 0.000000 6.078599 9.557329 9.176609 10.388746 8.735881 7.702359 8.789028 5.443406 6.305830 3.949702 8.283426 6.281912 10.217464 9.725935 7.672802 3.444967 3.444315 2.181347 2.182560 1.095396 11.034544 10.987526 7.686982 8.901200 9.376367 6.003151 9.676015 9.799973 11.245639 10.757351 9.722799 9.631126 8.401950 4.344321 4.348954 2.514911 2.514090 5.138604 0.000000 0.6096373 0.1856008 0.1699769 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11091 LenP2D= 35408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.858663394819 -862.830110552556 0.028552842264 -863.068929279150 -0.238818726594 -862.284071537670 0.784857741480 -863.203244935761 -0.919173398091 -863.251028302434 -0.047783366673 -863.260397641528 -0.009369339094 -863.260910404721 -0.000512763193 -863.260999911663 -0.000089506942 -863.261011331600 -0.000011419937 -863.260988309578 0.000023022022 -863.260986987863 0.000001321715 -863.260988980742 -0.000001992880 -863.260988931291 0.000000049451 -863.260989023132 -0.000000091841 -863.260989026256 -0.000000003124 -863.260989026518 -0.000000000261 -863.260989026498 0.000000000020 -863.260989026512 -0.000000000014 -863.260989027 19 8.602523443155e+02 -5.041088600562e+03 1.802489768654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.51596147e-01 1.05395522e-01 -1.72505717e+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 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 1 1 1 0.024214488 0.021416715 0.004510545 0.024821036 0.011703201 0.047059540 -0.015088647 -0.009416700 0.007192618 0.001793166 -0.000402084 0.014588905 -0.005208644 -0.004332679 -0.000291499 -0.001842561 -0.005599620 -0.018062544 0.016120954 0.017193511 -0.030757126 0.003010605 -0.018760467 -0.000413513 -0.005016414 -0.011700288 -0.000019123 -0.002682312 0.005877815 0.000058113 0.000150942 -0.008070816 0.000017690 -0.000448174 -0.010250240 -0.001802562 0.000428772 0.008704803 0.000022436 0.006044994 -0.003689543 -0.009915702 0.000689240 -0.013895592 0.000159710 -0.005441437 0.000988497 0.014113794 -0.000533756 0.004627989 -0.014013112 -0.007541430 0.001513432 0.008913735 -0.004144570 0.003905773 -0.010421493 -0.011921317 0.006447818 -0.001533351 0.002125776 -0.003203675 0.005430962 0.003422981 -0.002759771 -0.005730597 -0.007236140 0.000722946 0.001387103 0.002470463 0.005736501 -0.002823792 0.006204493 -0.000187985 0.001150269 -0.006156791 0.000491518 -0.001158617 -0.002576472 0.003261356 -0.006319754 -0.002906105 -0.000540689 0.004256499 0.006133628 0.004826814 0.000913569 0.007279087 0.000084285 -0.000148965 -0.004732038 -0.003953906 0.004549742 -0.000988042 -0.002200395 -0.007850781 0.000213166 -0.006184162 -0.000470929 0.004195737 -0.002915568 0.003618928 0.005159021 -0.002333809 -0.002791256 -0.003868814 0.000764093 0.005235385 -0.001973820 0.002138668 -0.005959970 -0.018285675 0.006776596 -0.001997312 -0.005885389 0.003215658 -0.000697544 0.047059540 0.009167444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.285170128667 -863.285183326081 -0.000013197414 -863.285182832784 0.000000493297 -863.285183385808 -0.000000553024 -863.285183395248 -0.000000009441 -863.285183397769 -0.000000002520 -863.285183398035 -0.000000000266 -863.285183398066 -0.000000000031 -863.285183398060 0.000000000006 -863.285183398 9 8.588811775803e+02 -4.989046903766e+03 1.777311041623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794116 -18.715777 -14.020047 -9.986685 -9.974637 -9.934801 -9.930009 -9.924483 -9.922356 -9.921823 -9.921748 -9.921721 -9.920659 -9.919939 -9.917598 -9.912767 -9.910180 -9.905264 -9.888638 -9.878116 -0.974220 -0.928899 -0.841333 -0.798371 -0.778115 -0.719530 -0.694137 -0.689889 -0.685710 -0.664102 -0.660517 -0.588104 -0.580665 -0.573988 -0.562821 -0.549648 -0.539690 -0.498414 -0.479726 -0.469945 -0.460406 -0.431526 -0.430268 -0.418299 -0.414963 -0.409417 -0.390177 -0.388358 -0.386672 -0.380463 -0.370846 -0.361925 -0.352772 -0.344312 -0.339667 -0.336355 -0.333106 -0.325662 -0.320448 -0.315853 -0.314220 -0.305454 -0.301764 -0.297903 -0.292743 -0.291313 -0.253476 -0.242365 -0.225158 -0.200436 -0.191472 -0.183720 -0.067993 -0.056423 -0.043400 -0.022937 -0.004389 0.051892 0.076227 0.087252 0.089966 0.097250 0.098451 0.102470 0.107801 0.117906 0.119108 0.123262 0.130178 0.131213 0.131907 0.139370 0.146379 0.151640 0.155770 0.160000 0.166163 0.173280 0.179635 0.184603 0.189849 0.195386 0.198949 0.204187 0.205836 0.210742 0.216393 0.222633 0.234830 0.240236 0.251728 0.254336 0.256045 0.266816 0.274277 0.279728 0.284512 0.287477 0.298433 0.301443 0.307979 0.310463 0.318287 0.328314 0.334574 0.342241 0.349739 0.353342 0.355136 0.359463 0.371608 0.372610 0.377203 0.381375 0.385430 0.390409 0.391585 0.399428 0.403996 0.411701 0.419834 0.430997 0.432236 0.434785 0.438300 0.451285 0.458017 0.465155 0.475487 0.482374 0.493622 0.499834 0.508671 0.515652 0.536584 0.546017 0.553733 0.567533 0.580809 0.589994 0.598512 0.607874 0.624134 0.628516 0.629760 0.646271 0.652407 0.678696 0.697410 0.721587 0.729846 0.751323 0.788538 0.799824 0.819104 0.831892 0.841267 0.866473 0.882091 0.887728 0.898690 0.914812 0.917409 0.923757 0.947675 0.954916 0.969708 0.980727 1.000408 1.005666 1.017180 1.036049 1.058668 1.066270 1.083634 1.092326 1.098163 1.103574 1.114728 1.140270 1.147658 1.156209 1.162912 1.175418 1.190036 1.206674 1.219342 1.244477 1.268621 1.274513 1.287039 1.337307 1.415895 1.459467 1.477504 1.494876 1.731023 1.792688 22.274415 22.425166 22.510613 22.535586 22.539227 22.542630 22.562272 22.599877 22.613650 22.628063 22.648158 22.655369 22.661888 22.697789 22.705366 22.760797 22.791295 31.516117 41.537693 41.592256 29.116177 29.117654 22.046329 15.956217 15.954926 15.954347 15.958757 15.953144 15.955557 15.958918 15.954382 15.955977 15.956166 15.954684 15.952669 15.954529 15.954665 15.955511 15.957187 15.957270 2.552964 2.400045 2.086186 1.521650 1.536678 1.586409 1.475564 1.601923 1.650891 1.691797 1.582615 1.526359 1.608644 1.433286 1.450478 1.595525 1.496903 1.314456 1.545541 1.266476 1.249215 1.408271 1.247483 1.358106 1.325739 1.360396 1.163556 1.198170 1.265939 1.180388 1.273959 1.355170 1.430151 1.193719 1.416146 1.677315 1.298835 1.214862 1.520772 1.491404 1.408473 1.266438 1.493113 1.754681 1.306803 1.493389 1.199855 1.151288 1.349166 1.614888 2.035397 2.288047 1.439026 1.391526 1.670214 1.570123 2.093741 1.695706 1.654689 1.174031 1.220466 1.633657 1.227277 1.346116 1.492020 1.180411 1.229451 1.289620 1.249615 1.251778 1.305735 1.196242 1.162280 1.284429 1.355442 1.369920 1.088909 1.583456 1.228247 0.989043 1.294628 1.137333 1.496910 1.219417 1.177704 1.202814 1.521119 1.111570 1.422063 1.437594 1.269447 1.358185 1.422211 1.398270 1.348421 1.528246 1.343540 1.650767 1.587843 1.625740 1.930873 1.434026 1.505778 1.413889 1.727983 1.762230 1.751464 1.867442 1.821381 1.622851 1.670983 1.789443 1.916192 1.633301 2.156433 1.961617 1.786143 2.056471 1.806710 2.079779 2.035307 1.958803 2.074414 1.996729 2.457616 1.852044 2.140623 1.871805 2.241206 2.165370 2.066589 2.273623 2.068703 2.134550 2.163820 2.134565 2.318405 2.206026 2.015226 2.057271 1.815093 3.002946 2.557398 2.663966 2.619596 1.969673 2.217681 2.181571 2.533558 2.556963 2.490637 2.652377 2.365433 2.544905 2.466390 2.573166 2.448146 2.798941 2.734825 2.998102 2.806205 2.944733 2.897181 2.808488 2.990173 2.987980 2.951836 2.835060 2.946136 2.940716 3.049425 3.040105 2.813041 2.668366 2.753478 2.729010 2.690416 2.627407 2.739828 2.680049 2.694128 2.553216 2.688321 2.721166 2.861427 3.013588 2.765513 2.817363 2.900337 2.713308 2.889690 2.777513 2.853094 3.015563 3.167553 3.449768 5.085079 5.220521 57.409605 57.405781 57.408544 57.409038 57.407428 57.408758 57.408096 57.399984 57.402611 57.379024 57.401172 57.383819 57.395989 57.398107 57.396109 57.381262 57.383238 80.073155 105.844982 105.842257 8.588811775803D+02 PT7230.100S 2017-08-29T01:08:00.000+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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 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-72.7419 -9.3240 5.3130 -20.7607 47.7584 -44.1370 -39.7442 15.8482 16.1008 -9.5907 -6155.8365 -1508.7986 -953.2446 -131.0610 -36.4853 -94.7719 -20.5358 -133.5940 10.3955 -1288.5879 -1279.7016 -438.3686 46.7676 -38.8266 -1.3752 0 -863.2851834 3.947E-9 1.213E-5 5.8929353,2.2280871,-8.1210223,0.1159836,-6.1915491,2.670757 C01 [X(C17H19N1O2)] -1.1075984 0.4383826 -1.6504215 @ -0.000011813 -0.000004781 0.000007484 -0.000003439 0.000001217 -0.000001923 -0.000014204 -0.000013780 -0.000004549 0.000011178 0.000001507 -0.000003520 0.000000209 0.000012801 0.000036626 -0.000005199 -0.000047061 -0.000012615 0.000014828 0.000027126 0.000009977 0.000015263 0.000016207 -0.000027499 -0.000006985 0.000009744 0.000006502 0.000014082 0.000019958 0.000066722 0.000016773 0.000012511 -0.000002797 0.000008006 -0.000008758 0.000003069 -0.000003211 0.000006204 -0.000000585 0.000011353 -0.000003111 -0.000005098 -0.000007567 -0.000002880 0.000008761 -0.000000157 -0.000022570 -0.000029839 -0.000011156 -0.000002925 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AuxInfo=1/0/N:13,14,4,5,20,18,19,15,16,17,12,11,10,8,6,9,7,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OO1NCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s2s3s6;;s1s6s8;s8;s6;s8;s4;s5;s11s12;s10;s10;s16;s17;s18s19;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000116136 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:13,14,4,5,20,18,19,15,16,17,12,11,10,8,6,9,7,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OO1NCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s2s3s6;;s1s6s8;s8;s6;s8;s4;s5;s11s12;s10;s10;s16;s17;s18s19;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20828.inp" -scrdir="/scratch/" chk=000116136-Freq.chk nprocshared=12 mem=21GB #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 000116136 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000088 0.000027 0.075034 0.020086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.372575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.5695074705 238 556 238 72 72 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 39 39 39 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 0 250.18739999999985 AuxInfo=1/0/N:13,14,4,5,20,18,19,15,16,17,12,11,10,8,6,9,7,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OO1NCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s2s3s6;;s1s6s8;s8;s6;s8;s4;s5;s11s12;s10;s10;s16;s17;s18s19;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.790043 0.000000 3.169377 2.325545 0.000000 4.342913 2.757989 1.483764 0.000000 3.180443 3.700510 1.478980 2.532081 0.000000 2.406501 2.410572 2.504361 3.858502 2.971960 0.000000 2.887849 1.276881 1.384528 2.455932 2.537995 1.517659 0.000000 2.478004 4.689624 4.636665 6.048253 4.551168 2.483420 3.889800 0.000000 1.408132 3.483240 3.275155 4.649051 3.368330 1.418232 2.582128 1.428330 0.000000 2.939300 5.922046 5.720773 7.081837 5.476128 3.850704 5.120716 1.493764 2.542616 0.000000 3.701199 3.042046 3.544570 4.812416 3.959079 1.415773 2.513594 2.840692 2.436050 4.334169 0.000000 3.746915 5.025361 5.238402 6.663861 5.210414 2.838667 4.350732 1.417250 2.441345 2.532580 2.439497 0.000000 4.375129 3.417965 2.511391 1.543583 3.393933 4.615144 3.280363 6.493744 5.069665 7.294948 5.783629 7.345207 0.000000 4.525363 4.513714 2.519566 3.303919 1.545031 3.748442 3.448238 5.347050 4.381405 6.381761 4.273514 5.678787 4.504454 0.000000 4.227631 4.360129 4.805667 6.152071 4.973288 2.460543 3.825217 2.462594 2.820972 3.831902 1.411162 1.410858 7.052936 5.215254 0.000000 3.045946 6.170886 6.137205 7.343396 6.060159 4.499322 5.527218 2.541922 3.142564 1.425683 5.201882 3.689513 7.265784 7.195337 4.888905 0.000000 4.095917 7.151237 6.719201 8.128356 6.223204 4.914392 6.249261 2.532427 3.695612 1.421853 5.215855 3.114637 8.419979 6.925155 4.479351 2.445473 0.000000 4.228538 7.529723 7.386200 8.547981 7.194713 5.885664 6.876292 3.839240 4.501629 2.467479 6.585252 4.890097 8.341329 8.336872 6.179702 1.413452 2.823210 0.000000 5.038028 8.350580 7.876703 9.231393 7.333903 6.207594 7.468241 3.831366 4.902897 2.464034 6.594432 4.469821 9.364366 8.106286 5.858629 2.823073 1.411444 2.443345 0.000000 5.096163 8.520933 8.173514 9.422144 7.768162 6.622561 7.743912 4.348017 5.234659 2.854308 7.188095 5.212545 9.331358 8.748372 6.594733 2.451806 2.451415 1.413650 1.414872 0.000000 4.957805 2.373312 2.102397 1.103491 3.373265 4.044694 2.553258 6.415502 5.053641 7.568304 4.775001 6.866891 2.177792 3.921662 6.175838 7.839104 8.675257 9.110355 9.838763 10.037438 0.000000 5.053730 3.740053 2.106575 1.105836 2.588439 4.574434 3.306709 6.712144 5.358564 7.733001 5.434145 7.285614 2.194706 2.950870 6.743964 8.093323 8.658762 9.261043 9.759901 10.035142 1.792755 0.000000 2.421891 3.944849 2.112598 3.412706 1.099611 2.552308 2.679637 3.607929 2.559065 4.437585 3.592706 4.371639 4.075530 2.184644 4.374493 5.094256 5.132452 6.205704 6.238538 6.711208 4.197523 3.644311 0.000000 3.521439 4.384536 2.100788 2.635337 1.107011 3.903363 3.330936 5.276036 4.078982 5.994417 5.007772 6.101962 3.098517 2.188182 5.996988 6.416366 6.713557 7.424403 7.684662 8.006287 3.672586 2.505751 1.767940 0.000000 4.567259 2.909538 3.666093 4.717786 4.265004 2.163090 2.675040 3.934732 3.422123 5.427728 1.094987 3.436207 5.853388 4.344054 2.182186 6.258795 6.294995 7.652832 7.680525 8.281146 4.465242 5.283416 4.162100 5.336622 0.000000 4.637982 6.084338 6.321398 7.755052 6.214649 3.934337 5.445223 2.168079 3.432551 2.729206 3.434658 1.095858 8.417299 6.613544 2.178463 3.908944 2.906181 4.897457 4.138312 4.998297 7.959882 8.359375 5.326026 7.080557 4.346098 0.000000 4.102906 4.145103 2.782251 2.202162 3.204035 4.833144 3.720445 6.402511 5.022150 7.028367 6.113908 7.392641 1.105322 4.436673 7.278848 6.960957 8.064900 7.921441 8.908286 8.844912 3.105897 2.571209 3.780058 2.602517 6.341402 8.428719 0.000000 4.048539 2.977632 2.783990 2.180908 3.874049 4.359435 3.084787 6.135358 4.740674 6.902989 5.546510 7.011660 1.102782 5.120775 6.772405 6.733030 8.134514 7.818343 9.053252 8.915688 2.499459 3.102765 4.339645 3.753140 5.673365 8.065455 1.791044 0.000000 5.469703 4.181063 3.463632 2.189323 4.318251 5.641935 4.235153 7.588455 6.162798 8.392720 6.738936 8.409719 1.105779 5.249063 8.050593 8.321790 9.522374 9.368721 10.450219 10.382557 2.532829 2.528392 5.096756 3.934036 6.697901 9.488211 1.791783 1.791833 0.000000 5.339014 4.708922 2.785215 3.063292 2.204589 4.474616 3.849897 6.322814 5.263138 7.400790 4.961029 6.626036 4.357278 1.105248 6.029965 8.146657 8.004807 9.307628 9.185086 9.782474 3.579221 2.410422 3.110579 2.572165 4.824884 7.589477 4.413747 5.118893 4.901207 0.000000 4.662887 4.344238 2.820316 3.792217 2.192589 3.367743 3.331519 4.987230 4.177620 6.167349 3.543521 5.056882 5.122392 1.104379 4.418401 7.115593 6.683775 8.324983 7.959891 8.703069 4.170851 3.619850 2.527207 3.106204 3.520799 5.960441 5.203926 5.586182 5.905677 1.789383 0.000000 4.953487 5.542102 3.466850 4.238315 2.189558 4.500157 4.407014 5.687779 4.886050 6.553447 5.008339 6.048630 5.279927 1.105942 5.749321 7.428350 6.892890 8.453040 7.988800 8.707797 4.955137 3.779701 2.535342 2.508482 5.193436 6.884596 5.018911 5.945948 6.009783 1.788326 1.791130 0.000000 5.321986 5.092106 5.672839 6.958880 5.851646 3.450063 4.689820 3.451922 3.915425 4.708174 2.177486 2.177341 7.958656 5.885118 1.094480 5.798437 5.183204 7.030376 6.529440 7.350946 6.877197 7.502075 5.323138 6.912354 2.518105 2.511897 8.248230 7.693723 8.915417 6.636977 4.965125 6.400541 0.000000 2.769777 5.511645 5.752625 6.841453 5.924713 4.203363 5.042641 2.759825 2.979957 2.187434 5.006904 3.918682 6.657283 7.171248 4.908186 1.097126 3.441348 2.174334 3.918082 3.440258 7.257535 7.689600 5.080493 6.274587 5.989761 4.319343 6.450943 6.003307 7.676142 8.034358 7.114225 7.548498 5.852664 0.000000 4.537114 7.297124 6.760024 8.217761 6.151975 4.934684 6.332792 2.734788 3.919489 2.176956 5.023466 2.917582 8.693156 6.615550 4.166535 3.438352 1.095929 3.919056 2.177570 3.443784 8.743829 8.656494 5.080781 6.731908 6.048243 2.600811 8.371156 8.504074 9.795241 7.712064 6.269997 6.509237 4.739496 4.347902 0.000000 4.756180 7.942952 7.907284 8.950600 7.821787 6.555146 7.399204 4.714830 5.206210 3.455925 7.338874 5.801042 8.568117 9.067945 7.030484 2.174678 3.918837 1.095737 3.438590 2.180032 9.502520 9.711517 6.898113 7.963298 8.373915 5.850246 8.138695 7.967809 9.539499 9.987705 9.121075 9.227095 7.896789 2.495557 5.014721 0.000000 5.992734 9.288339 8.704218 10.080856 8.041692 7.063404 8.356017 4.705235 5.814225 3.452750 7.355920 5.168089 10.271792 8.681596 6.528088 3.918820 2.174116 3.437615 1.095755 2.179731 10.713271 10.538466 6.943910 8.382327 8.421459 4.701163 9.779134 10.022677 11.357247 9.777259 8.517121 8.451293 7.097168 5.013641 2.503457 4.346494 0.000000 0.994267 4.742607 4.119187 5.259185 3.949214 3.246579 3.876328 2.516639 1.982819 2.426629 4.415292 3.919111 5.158467 5.255276 4.687648 2.312904 3.510581 3.341138 4.259582 4.193830 5.920420 5.925812 3.078062 4.162460 5.368222 4.636822 4.750871 4.813887 6.230407 6.127743 5.415459 5.528528 5.767489 2.236282 4.124700 3.877544 5.234314 0.000000 6.078599 9.557329 9.176609 10.388746 8.735881 7.702359 8.789028 5.443406 6.305829 3.949702 8.283426 6.281911 10.217464 9.725935 7.672801 3.444967 3.444314 2.181347 2.182559 1.095395 11.034544 10.987526 7.686982 8.901200 9.376367 6.003151 9.676014 9.799973 11.245638 10.757350 9.722799 9.631125 8.401950 4.344321 4.348954 2.514911 2.514090 5.138603 0.000000 C17H19NO2 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 0 250.18739999999985 AuxInfo=1/0/N:13,14,4,5,20,18,19,15,16,17,12,11,10,8,6,9,7,3,1,2/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OO1NCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s2s3s6;;s1s6s8;s8;s6;s8;s4;s5;s11s12;s10;s10;s16;s17;s18s19;s4;s4;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6096373 0.1856008 0.1699769 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= 12561 NPrTT= 64023 LenC2= 11091 LenP2D= 35408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.903867321346 -862.742055219384 0.161812101962 -863.057247467774 -0.315192248390 -863.180883060010 -0.123635592236 -863.264434953422 -0.083551893412 -863.283456061909 -0.019021108488 -863.284731575634 -0.001275513725 -863.285115961516 -0.000384385882 -863.285158024619 -0.000042063103 -863.285145175713 0.000012848906 -863.285143652897 0.000001522816 -863.285146205370 -0.000002552473 -863.285146190907 0.000000014464 -863.285146336139 -0.000000145232 -863.285146344402 -0.000000008263 -863.285146344751 -0.000000000350 -863.285146344817 -0.000000000066 -863.285146344842 -0.000000000025 -863.285146345 18 8.588813750636e+02 -4.989047352664e+03 1.777311323785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411478541. IVT= 193240 IEndB= 193240 NGot= 2818572288 MDV= 2413919588 LenX= 2413919588 LenY= 2413862503 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296806. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.61D+02 1.17D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.01D+02 2.90D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 4.49D-01 5.05D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.25D-04 6.73D-04. 74 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.66D-08 1.23D-05. 6 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.33D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.45D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 551 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.525 15.066 194.372 -17.242 5.816 147.162 431.725 34.676 383.579 -56.413 12.148 283.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2871.300S 2017-08-29T01:12:09.000+02:00 -18.79411 -18.71577 -14.02002 -9.98667 -9.97463 -9.93480 -9.93001 -9.92448 -9.92235 -9.92182 -9.92174 -9.92172 -9.92066 -9.91994 -9.91759 -9.91277 -9.91018 -9.90527 -9.88864 -9.87812 -0.97422 -0.92889 -0.84132 -0.79837 -0.77811 -0.71953 -0.69414 -0.68989 -0.68571 -0.66410 -0.66052 -0.58810 -0.58066 -0.57399 -0.56282 -0.54965 -0.53969 -0.49841 -0.47972 -0.46994 -0.46040 -0.43153 -0.43027 -0.41830 -0.41496 -0.40942 -0.39018 -0.38836 -0.38667 -0.38046 -0.37084 -0.36192 -0.35277 -0.34431 -0.33967 -0.33635 -0.33311 -0.32566 -0.32045 -0.31585 -0.31422 -0.30546 -0.30176 -0.29790 -0.29274 -0.29131 -0.25347 -0.24236 -0.22516 -0.20043 -0.19146 -0.18371 -0.06799 -0.05642 -0.04339 -0.02294 -0.00438 0.05190 0.07623 0.08725 0.08997 0.09726 0.09845 0.10247 0.10781 0.11791 0.11911 0.12327 0.13018 0.13122 0.13191 0.13937 0.14638 0.15164 0.15577 0.16000 0.16616 0.17328 0.17963 0.18461 0.18985 0.19539 0.19895 0.20419 0.20583 0.21074 0.21640 0.22263 0.23482 0.24024 0.25173 0.25436 0.25605 0.26680 0.27428 0.27974 0.28450 0.28747 0.29844 0.30144 0.30799 0.31047 0.31830 0.32833 0.33459 0.34223 0.34975 0.35335 0.35514 0.35947 0.37159 0.37261 0.37720 0.38138 0.38544 0.39041 0.39159 0.39943 0.40399 0.41171 0.41983 0.43100 0.43223 0.43478 0.43831 0.45130 0.45801 0.46518 0.47549 0.48238 0.49362 0.49985 0.50868 0.51566 0.53657 0.54604 0.55373 0.56754 0.58084 0.58998 0.59851 0.60788 0.62414 0.62849 0.62975 0.64628 0.65243 0.67871 0.69742 0.72160 0.72985 0.75131 0.78857 0.79982 0.81911 0.83190 0.84127 0.86646 0.88209 0.88774 0.89869 0.91481 0.91741 0.92376 0.94768 0.95492 0.96971 0.98076 1.00040 1.00569 1.01718 1.03605 1.05868 1.06627 1.08363 1.09231 1.09814 1.10358 1.11472 1.14026 1.14766 1.15621 1.16292 1.17544 1.19004 1.20662 1.21934 1.24448 1.26860 1.27452 1.28705 1.33732 1.41589 1.45948 1.47751 1.49487 1.73103 1.79271 22.27442 22.42517 22.51061 22.53559 22.53923 22.54263 22.56228 22.59988 22.61365 22.62806 22.64816 22.65537 22.66189 22.69779 22.70537 22.76080 22.79130 31.51614 41.53770 41.59227 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 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 H H H -0.412859 -0.278707 -0.112907 -0.340887 -0.358197 0.176794 0.106353 0.243583 -0.032499 0.249389 -0.364700 -0.388355 -0.659696 -0.653386 -0.253008 -0.447805 -0.399417 -0.222932 -0.223624 -0.239387 0.256748 0.199426 0.261184 0.212442 0.258763 0.248801 0.207086 0.255392 0.210526 0.213359 0.231159 0.214839 0.230162 0.292139 0.251545 0.233279 0.230106 0.370648 0.234645 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 O O N C C C C C C C C C C C C C C C C C -0.042211 -0.278707 -0.112907 0.115287 0.115429 0.176794 0.106353 0.243583 -0.032499 0.249389 -0.105937 -0.139554 0.013308 0.005972 -0.022846 -0.155666 -0.147873 0.010347 0.006482 -0.004742 0.00000 -1.14990805e+00 -4.17286613e-01 1.62683466e+00 2.62524905e+02 1.50658851e+01 1.94372245e+02 -1.72420149e+01 5.81556099e+00 1.47161545e+02 -12.5172 -6.4675 -3.7464 -0.0004 0.0003 0.0005 27.4928 31.0581 40.1575 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3420 30.7966 40.1179 54.9477 60.3756 70.8115 85.5271 111.9025 126.3164 183.9269 188.3445 202.5390 218.9520 252.5520 273.1688 285.7874 303.9383 321.8847 342.8607 384.1844 402.9576 432.1620 479.0880 497.7587 505.7971 529.3337 543.9786 569.6350 596.5408 615.3237 621.5635 653.4946 708.7974 712.9395 752.1787 759.6790 766.8259 772.7469 785.6096 807.1178 811.2717 865.1339 876.3823 915.8030 933.5927 940.8281 969.4209 982.9742 989.6024 1000.7380 1001.4690 1022.4374 1056.3484 1069.4017 1073.5938 1080.4171 1082.5587 1097.9172 1114.1279 1170.3696 1174.6650 1190.1595 1195.0078 1207.5386 1216.4732 1264.2696 1279.5354 1299.4723 1304.4501 1316.2764 1338.1852 1354.8603 1368.1202 1376.3557 1383.3156 1385.5440 1417.9276 1421.5112 1439.0359 1451.8409 1463.5710 1464.7845 1467.1416 1474.2438 1481.8928 1485.8596 1487.5312 1556.3690 1577.3741 1591.1242 1609.3735 1610.6981 2981.3425 2985.3879 3000.6181 3006.8377 3066.0906 3073.8168 3082.8883 3084.6367 3103.7936 3112.2277 3121.1819 3127.8347 3132.9057 3140.4067 3146.7678 3150.2574 3166.4674 3167.6909 3485.6618 3.8021 3.2519 4.2319 2.6686 3.2875 4.6374 5.6929 4.1604 3.1605 3.0319 3.5824 1.1326 1.4844 5.6952 3.5589 4.3494 2.9927 3.7006 3.6228 3.5425 2.6878 3.1842 4.5248 4.1367 1.1900 4.2179 3.0868 5.7785 4.0892 5.9835 5.6342 5.2238 6.9383 2.0032 2.3498 1.8227 1.6368 1.2033 1.7870 2.3930 5.8812 1.2474 2.7659 1.3785 1.3765 2.0577 1.3527 2.1822 2.2244 1.3335 3.1169 2.6954 2.4719 2.0751 2.2221 1.8138 1.6876 1.7990 1.8620 1.2086 1.0544 1.5697 1.3345 2.7144 2.4417 1.4840 1.5568 1.5048 2.2196 1.4189 1.2645 1.3016 4.2698 6.0217 1.2176 1.2151 2.5291 2.9708 2.5318 1.1437 2.2861 1.1083 1.0456 1.1244 1.0657 1.0947 2.5768 6.0436 5.6178 6.4258 6.0665 6.8539 1.0353 1.0357 1.0681 1.0635 1.1009 1.0988 1.0996 1.0983 1.1015 1.0952 1.0870 1.0865 1.0868 1.0916 1.0916 1.0961 1.1015 1.0995 1.0652 0.0017 0.0018 0.0040 0.0047 0.0071 0.0137 0.0245 0.0307 0.0297 0.0604 0.0749 0.0274 0.0419 0.2140 0.1565 0.2093 0.1629 0.2259 0.2509 0.3081 0.2571 0.3504 0.6119 0.6039 0.1794 0.6963 0.5382 1.1047 0.8574 1.3348 1.2825 1.3144 2.0538 0.5999 0.7833 0.6198 0.5671 0.4234 0.6498 0.9185 2.2806 0.5501 1.2516 0.6812 0.7069 1.0732 0.7490 1.2423 1.2835 0.7868 1.8418 1.6602 1.6251 1.3982 1.5090 1.2474 1.1653 1.2777 1.3618 0.9754 0.8572 1.3100 1.1228 2.3319 2.1289 1.3975 1.5017 1.4971 2.2252 1.4484 1.3341 1.4077 4.7088 6.7210 1.3727 1.3744 2.9958 3.5369 3.0890 1.4203 2.8852 1.4010 1.3261 1.4398 1.3789 1.4239 3.3594 8.6252 8.2354 9.5849 9.2577 10.4765 5.4220 5.4384 5.6659 5.6648 6.0975 6.1170 6.1576 6.1569 6.2519 6.2503 6.2391 6.2628 6.2846 6.3427 6.3685 6.4090 6.5069 6.5003 7.6253 1.6085 0.0938 0.9114 0.5580 1.2332 1.7442 1.0434 1.6405 0.5854 0.0512 0.7343 0.2156 1.1729 0.2506 0.8926 3.5085 1.4457 1.1204 3.0451 15.6485 3.1229 6.6446 2.9182 0.6128 91.0181 23.0174 8.6598 5.6492 7.1001 4.8107 8.5859 1.8357 9.2272 32.3372 14.3760 43.7676 56.4968 5.2753 4.7229 15.8776 9.2324 0.4138 23.6689 0.5722 3.3593 8.9049 1.0127 1.4445 0.1605 0.9101 0.9221 4.9074 10.7992 9.6115 31.1419 2.3748 16.5349 21.7226 68.3790 39.2389 0.0761 35.7670 18.1980 10.9178 10.7362 24.8137 83.9197 3.7886 37.2417 14.2459 8.7907 7.1808 11.3133 16.4195 7.5125 36.3725 114.3140 33.4337 29.5594 31.3307 7.5048 7.0648 10.0967 17.2253 8.4862 11.5890 15.3605 241.7992 10.2899 29.4160 4.1003 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