Gaussian 09 GINC-KIMIK2019 CBGUSER 000237533 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,8,9,15,18,16,17,13,14,4,5,6,12,7,10,11,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.1,18.1/rA:41OO1O1CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s2s7;s1s3s7;s10;s12;s12;s1;s13;s14;s16s17;s15;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29426.inp" -scrdir="/scratch/" chk=000237533.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 000237533 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 19 11 15 10 11 5 6 20 21 7 22 23 8 9 24 10 11 25 26 27 28 29 30 31 12 13 14 16 32 17 33 19 34 35 18 36 18 37 38 39 40 41 1.4021 1.4991 1.265 1.2634 1.5456 1.5563 1.1112 1.1091 1.5483 1.1051 1.1029 1.5486 1.5484 1.1113 1.5626 1.5345 1.1044 1.1061 1.1059 1.1068 1.1058 1.1056 1.1061 1.5022 1.424 1.4216 1.4074 1.095 1.4115 1.093 1.5311 1.1016 1.1043 1.4166 1.0954 1.4142 1.0954 1.0959 1.1028 1.1034 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 9 5 5 5 10 10 11 6 6 6 26 26 27 6 6 6 29 29 30 2 2 7 1 1 3 10 10 13 12 12 16 12 12 17 1 1 1 19 19 34 13 13 18 14 14 18 16 16 17 15 15 15 39 39 40 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 15 6 20 21 20 21 21 7 22 23 22 23 23 8 9 24 9 24 24 10 11 25 11 25 25 26 27 28 27 28 28 29 30 31 30 31 31 7 12 12 3 7 7 13 14 14 16 32 32 17 33 33 19 34 35 34 35 35 18 36 36 18 37 37 17 38 38 39 40 41 40 41 41 116.3953 114.9865 109.1188 108.9136 108.5117 108.2572 106.7407 111.8318 110.5485 110.4648 108.7458 107.7911 107.307 112.3455 112.1801 106.1827 110.976 107.3693 107.4263 110.944 110.4337 110.4456 108.9648 108.581 107.3763 110.757 111.3301 111.3518 107.3803 107.8807 107.9718 111.2895 111.3188 110.7477 107.6528 108.129 107.5418 119.1544 120.6022 120.2418 123.5046 110.7338 125.7572 117.4813 123.4861 119.0294 120.6361 118.0682 121.2954 120.2296 120.4274 119.3177 110.8824 103.3242 108.3678 112.254 111.4223 110.2428 119.9645 119.9986 120.0368 120.2965 119.7458 119.9575 119.8424 120.0914 120.0662 110.723 111.171 109.587 108.9606 107.9127 108.3983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 15 15 11 11 11 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 5 5 11 11 25 25 5 5 10 10 25 25 2 2 7 7 10 10 14 14 10 10 13 13 12 12 32 32 12 12 33 33 1 1 1 34 34 34 35 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 11 11 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 3 7 19 34 35 7 22 23 7 22 23 7 22 23 8 9 24 8 9 24 8 9 24 10 11 25 10 11 25 10 11 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 12 2 12 2 12 1 3 1 3 1 3 13 14 13 14 16 32 16 32 17 33 17 33 18 36 18 36 18 37 18 37 39 40 41 39 40 41 39 40 41 17 38 17 38 16 38 16 38 -3.4439 177.2845 -82.791 156.7511 39.7958 -178.3849 60.2899 -58.3299 59.4556 -61.8696 179.5106 -56.7142 -178.0393 63.3408 -63.2912 62.5508 179.6199 59.1952 -174.9628 -57.8937 174.6827 -59.4753 57.5938 75.1673 -163.9059 -45.2845 -162.4712 -41.5445 77.077 -46.4415 74.4852 -166.8933 -173.6545 66.9433 -53.6075 59.852 -59.5501 179.8991 -57.2758 -176.678 62.7712 51.7744 -68.3209 172.0873 178.3592 58.2639 -61.3279 -64.5478 175.3569 55.7651 27.7987 -151.7377 -93.991 86.4726 149.3503 -30.1862 149.3791 -29.8725 -88.522 92.2264 28.9026 -150.349 -0.2587 -179.6045 179.2709 -0.0749 -179.0698 0.7242 0.3062 -179.8998 178.9371 -2.9061 -0.3991 177.7577 0.0495 179.9176 -179.7378 0.1303 0.1382 179.9832 -178.0389 1.806 60.5439 -60.7254 179.4686 175.5444 54.275 -65.5309 -60.2522 178.4785 58.6725 -0.315 179.7825 179.8169 -0.0856 0.2217 -179.8758 -179.6229 0.2796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 11128 LenP2D= 35074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00001886 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.64911 2.83390 2.38596 2.36190 2.92125 2.94127 2.09952 2.09317 2.93303 2.09099 2.08430 2.92643 2.92607 2.10002 2.94371 2.89557 2.08714 2.09007 2.09003 2.09152 2.08934 2.08941 2.09025 2.83834 2.68945 2.68771 2.65985 2.06920 2.66757 2.06735 2.89306 2.08186 2.08668 2.67719 2.06999 2.67240 2.07021 2.07093 2.08367 2.08592 2.08983 2.02974 2.00384 1.90259 1.90071 1.89489 1.88976 1.86738 1.95861 1.91889 1.93126 1.89272 1.88092 1.87909 1.96292 1.95715 1.85136 1.93779 1.87386 1.87442 1.94469 1.91052 1.92248 1.90648 1.90248 1.87583 1.93281 1.94308 1.94374 1.87380 1.88303 1.88463 1.94124 1.94369 1.93331 1.87819 1.88805 1.87677 2.09160 2.10807 2.08352 2.15377 1.93437 2.19460 2.05558 2.14815 2.07945 2.10444 2.06051 2.11824 2.09690 2.10399 2.08216 1.93558 1.80471 1.88961 1.96035 1.94318 1.92465 2.09380 2.09468 2.09470 2.09943 2.09053 2.09322 2.09234 2.09557 2.09527 1.93421 1.93837 1.91276 1.90060 1.88767 1.88894 -0.03294 3.13912 -1.47268 2.70581 0.66401 -3.11597 1.05913 -1.01431 1.03741 -1.07068 3.13906 -0.99425 -3.10233 1.10741 -1.09194 1.10670 -3.13541 1.04205 -3.04250 -1.00143 3.06358 -1.02097 1.02010 1.25306 -2.91952 -0.86059 -2.90700 -0.79639 1.26254 -0.87752 1.23309 -2.99116 -3.02183 1.17800 -0.92641 1.05228 -1.03108 -3.13549 -0.99180 -3.07515 1.10362 0.91355 -1.18139 3.01397 3.12580 1.03087 -1.05696 -1.11365 3.07460 0.98678 0.33855 -2.80248 -1.77443 1.36773 2.46383 -0.67720 2.19926 -0.91100 -1.95029 1.22263 0.11141 -2.99885 -0.00693 3.13557 3.13410 -0.00658 -3.13695 0.00549 0.00377 -3.13697 3.13669 -0.02338 -0.00398 3.11914 -0.00013 3.14109 3.14058 -0.00138 0.00057 -3.14015 -3.12277 0.01969 1.14448 -0.97052 -3.05670 -3.12897 1.03922 -1.04696 -0.96077 -3.07576 1.12124 -0.00332 3.13909 3.13864 -0.00213 0.00311 -3.13931 -3.13936 0.00141 0.00002 -0.00001 -0.00002 -0.00016 0.00007 -0.00006 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00010 -0.00004 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00011 0.00003 0.00010 -0.00002 0.00000 -0.00001 -0.00010 -0.00006 0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00007 0.00000 -0.00001 0.00009 -0.00013 0.00005 0.00006 0.00003 0.00003 -0.00002 0.00026 -0.00007 -0.00005 -0.00012 -0.00007 0.00004 -0.00006 0.00000 0.00003 0.00003 0.00002 -0.00002 0.00005 -0.00024 0.00008 0.00012 -0.00002 0.00000 0.00001 -0.00006 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00016 -0.00009 0.00025 -0.00009 0.00015 -0.00006 -0.00012 0.00019 -0.00007 0.00004 -0.00002 -0.00001 0.00001 0.00004 -0.00005 0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00013 0.00000 -0.00003 -0.00006 -0.00006 0.00002 0.00003 0.00011 -0.00003 -0.00002 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00005 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00004 0.00007 -0.00002 0.00005 0.00007 -0.00002 -0.00001 0.00002 -0.00007 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00011 -0.00020 0.00008 -0.00001 0.00001 -0.00008 -0.00009 -0.00001 -0.00011 -0.00002 -0.00006 0.00002 -0.00003 -0.00007 0.00006 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.09152 2.08934 2.08941 2.09025 2.83834 2.68945 2.68771 2.65985 2.06920 2.66757 2.06735 2.89306 2.08186 2.08668 2.67719 2.06999 2.67240 2.07021 2.07093 2.08367 2.08592 2.08983 2.02973 2.00385 1.90259 1.90070 1.89489 1.88976 1.86739 1.95861 1.91889 1.93126 1.89272 1.88092 1.87909 1.96292 1.95715 1.85136 1.93778 1.87386 1.87442 1.94469 1.91052 1.92248 1.90647 1.90248 1.87583 1.93281 1.94307 1.94374 1.87380 1.88303 1.88463 1.94124 1.94369 1.93331 1.87819 1.88805 1.87677 2.09160 2.10807 2.08352 2.15375 1.93438 2.19461 2.05558 2.14815 2.07945 2.10444 2.06051 2.11824 2.09690 2.10399 2.08216 1.93557 1.80472 1.88961 1.96035 1.94318 1.92465 2.09380 2.09469 2.09470 2.09944 2.09053 2.09322 2.09234 2.09557 2.09527 1.93421 1.93837 1.91277 1.90060 1.88768 1.88894 -0.03295 3.13911 -1.47268 2.70581 0.66401 -3.11597 1.05913 -1.01431 1.03740 -1.07068 3.13906 -0.99425 -3.10233 1.10741 -1.09194 1.10670 -3.13541 1.04205 -3.04250 -1.00143 3.06358 -1.02097 1.02010 1.25306 -2.91952 -0.86059 -2.90700 -0.79639 1.26254 -0.87751 1.23309 -2.99116 -3.02183 1.17800 -0.92641 1.05228 -1.03108 -3.13549 -0.99180 -3.07515 1.10362 0.91355 -1.18139 3.01397 3.12580 1.03087 -1.05696 -1.11365 3.07460 0.98678 0.33855 -2.80248 -1.77442 1.36773 2.46384 -0.67720 2.19926 -0.91099 -1.95029 1.22264 0.11141 -2.99885 -0.00693 3.13557 3.13410 -0.00658 -3.13695 0.00549 0.00377 -3.13697 3.13669 -0.02338 -0.00398 3.11914 -0.00013 3.14109 3.14058 -0.00138 0.00057 -3.14015 -3.12278 0.01969 1.14447 -0.97052 -3.05670 -3.12897 1.03922 -1.04696 -0.96077 -3.07576 1.12124 -0.00332 3.13909 3.13864 -0.00213 0.00311 -3.13931 -3.13936 0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000057 0.000095 0.000019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.046069e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 19 11 15 10 11 5 6 20 21 7 22 23 8 9 24 10 11 25 26 27 28 29 30 31 12 13 14 16 32 17 33 19 34 35 18 36 18 37 38 39 40 41 1.4019 1.4996 1.2626 1.2499 1.5459 1.5565 1.111 1.1077 1.5521 1.1065 1.103 1.5486 1.5484 1.1113 1.5577 1.5323 1.1045 1.106 1.106 1.1068 1.1056 1.1057 1.1061 1.502 1.4232 1.4223 1.4075 1.095 1.4116 1.094 1.5309 1.1017 1.1042 1.4167 1.0954 1.4142 1.0955 1.0959 1.1026 1.1038 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 9 5 5 5 10 10 11 6 6 6 26 26 27 6 6 6 29 29 30 2 2 7 1 1 3 10 10 13 12 12 16 12 12 17 1 1 1 19 19 34 13 13 18 14 14 18 16 16 17 15 15 15 39 39 40 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 15 6 20 21 20 21 21 7 22 23 22 23 23 8 9 24 9 24 24 10 11 25 11 25 25 26 27 28 27 28 28 29 30 31 30 31 31 7 12 12 3 7 7 13 14 14 16 32 32 17 33 33 19 34 35 34 35 35 18 36 36 18 37 37 17 38 38 39 40 41 40 41 41 116.2957 114.8118 109.0104 108.9025 108.5691 108.2753 106.9933 112.2199 109.9445 110.6532 108.4449 107.7688 107.664 112.4668 112.1364 106.0754 111.0269 107.3645 107.3963 111.4225 109.4648 110.1501 109.2331 109.004 107.4769 110.7421 111.33 111.3679 107.3606 107.8895 107.9813 111.2246 111.3651 110.7704 107.6122 108.1771 107.5308 119.8396 120.7836 119.3768 123.4019 110.831 125.7416 117.7763 123.0801 119.1436 120.5756 118.0583 121.3662 120.1434 120.5495 119.2987 110.9006 103.4024 108.2668 112.3196 111.3359 110.2745 119.9659 120.0166 120.0175 120.2887 119.7784 119.9329 119.8821 120.0675 120.0504 110.8223 111.0603 109.5933 108.8962 108.1557 108.2285 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 15 15 11 11 11 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 5 5 11 11 25 25 5 5 10 10 25 25 2 2 7 7 10 10 14 14 10 10 13 13 12 12 32 32 12 12 33 33 1 1 1 34 34 34 35 35 35 13 13 36 36 14 14 37 1 1 1 1 1 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 11 11 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 3 7 19 34 35 7 22 23 7 22 23 7 22 23 8 9 24 8 9 24 8 9 24 10 11 25 10 11 25 10 11 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 12 2 12 2 12 1 3 1 3 1 3 13 14 13 14 16 32 16 32 17 33 17 33 18 36 18 36 18 37 18 37 39 40 41 39 40 41 39 40 41 17 38 17 38 16 38 16 -1.8872 179.8583 -84.3785 155.0312 38.0452 -178.5317 60.6837 -58.1157 59.439 -61.3456 179.855 -56.9661 -177.7507 63.45 -62.5633 63.4094 -179.6457 59.7049 -174.3224 -57.3776 175.53 -58.4973 58.4476 71.7949 -167.276 -49.3079 -166.5589 -45.6298 72.3383 -50.278 70.651 -171.3809 -173.1382 67.4942 -53.0796 60.291 -59.0766 -179.6504 -56.8258 -176.1934 63.2329 52.3424 -67.6886 172.688 179.0953 59.0642 -60.5592 -63.8074 176.1616 56.5382 19.3973 -160.5705 -101.6671 78.365 141.167 -38.8009 126.0083 -52.1964 -111.7436 70.0518 6.3831 -171.8215 -0.397 179.6552 179.5706 -0.3773 -179.734 0.3147 0.216 -179.7353 179.7192 -1.3395 -0.228 178.7134 -0.0076 179.9713 179.9421 -0.079 0.0328 -179.9171 -178.9218 1.1283 65.5738 -55.6065 -175.1357 -179.2768 59.543 -59.9863 -55.048 -176.2283 64.2425 -0.1903 179.8566 179.8308 -0.1223 0.1779 -179.869 -179.8723 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,8,9,15,18,16,17,13,14,4,5,6,12,7,10,11,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.1,18.1/rA:41OO1O1CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s2s7;s1s3s7;s10;s12;s12;s1;s13;s14;s16s17;s15;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211266 0.000000 2.348975 3.692972 0.000000 4.851852 3.412246 4.443988 0.000000 3.702868 2.819682 2.914021 1.545639 0.000000 6.212468 4.503251 5.415932 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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 H 1S|2S|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|40 H 1S|2S|41 H 1S|2S 1.13242 0.85925 0.95128 0.90159 1.21165 1.00193 1.19475 0.42450 0.19354 0.40502 1.13255 0.85912 0.97761 0.86668 1.32998 1.00041 1.03162 0.43931 0.31558 0.24447 1.13256 0.85911 0.97864 0.86068 1.04503 1.27681 1.04234 0.34010 0.41205 0.27597 1.17432 0.81418 0.72291 0.63770 0.89016 0.86896 0.89011 0.13020 0.09531 0.16830 1.17426 0.81416 0.71939 0.67961 0.85684 0.87467 0.93569 0.13727 0.09931 0.19020 1.17437 0.81417 0.72393 0.56459 0.84622 0.88137 0.86852 0.02696 0.09082 0.04174 1.17427 0.81388 0.72057 0.66845 0.87962 0.84742 0.92223 0.07091 0.04279 0.13648 1.17427 0.81434 0.72515 0.69416 0.88137 0.90634 0.91208 0.16625 0.21165 0.23337 1.17426 0.81434 0.72501 0.69580 0.91804 0.91309 0.87057 0.23042 0.23055 0.14045 1.17466 0.81365 0.78781 0.40908 0.91873 0.72543 0.80197 0.03658 0.15193 0.08997 1.17468 0.81382 0.80103 0.28759 0.74682 0.87928 0.79019 0.13702 0.05769 0.09154 1.17437 0.81387 0.75354 0.46558 0.89587 0.83014 0.87788 -0.09791 0.08324 -0.09514 1.17441 0.81401 0.75599 0.55955 0.91011 0.79480 0.89675 0.04173 0.20308 0.20489 1.17440 0.81395 0.75664 0.57062 0.93783 0.79961 0.86726 0.09669 0.18781 0.11970 1.17445 0.81419 0.75169 0.60524 0.96086 0.66985 0.94029 0.13108 0.06805 0.14396 1.17441 0.81414 0.75500 0.53289 0.92828 0.80696 0.87190 0.08878 0.19168 0.06409 1.17440 0.81410 0.75391 0.53283 0.90744 0.81156 0.88924 -0.01495 0.20909 0.18185 1.17445 0.81413 0.75986 0.53286 0.93329 0.78886 0.86858 0.13258 0.15290 0.06622 1.17422 0.81441 0.72764 0.67766 0.89404 0.92629 0.89944 0.16296 0.21239 0.17458 0.51458 0.30063 0.51492 0.26951 0.51408 0.25931 0.50949 0.22300 0.51782 0.28589 0.51081 0.24244 0.51115 0.27709 0.51175 0.26989 0.51162 0.28005 0.51084 0.26896 0.51142 0.27068 0.51138 0.28294 0.50989 0.21180 0.51449 0.22782 0.51616 0.26278 0.51037 0.25317 0.51520 0.25027 0.51557 0.25289 0.51529 0.25077 0.50778 0.23600 0.50881 0.26237 0.50675 0.27529 -2.5871 -1.7678 3.5720 4.7516 -105.4317 -104.7994 -117.2262 2.9698 1.7869 -3.2556 3.7207 4.3530 -8.0738 2.9698 1.7869 -3.2556 -158.9792 -29.2760 -45.2455 -31.5473 33.8932 -2.2515 -47.4486 4.8486 -15.5263 2.7809 -4692.4358 -2872.9500 -781.4563 -627.6573 132.7555 -584.6648 -26.4687 197.0438 -41.9011 -1367.9972 -935.8236 -680.0481 -58.0903 101.8030 -173.8235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,8,9,15,18,16,17,13,14,4,5,6,12,7,10,11,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.1,18.1/rA:41OO1O1CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s2s7;s1s3s7;s10;s12;s12;s1;s13;s14;s16s17;s15;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.487334 0.000000 2.335909 3.592481 0.000000 4.733952 3.274997 4.529439 0.000000 3.550326 2.807168 3.012742 1.545859 0.000000 6.027908 4.387879 5.534598 1.556454 2.613729 0.000000 2.416765 2.444989 2.479392 2.571641 1.552093 3.985033 0.000000 6.169524 5.545461 5.790088 2.581260 3.160582 1.548598 4.588972 0.000000 6.702047 4.273502 5.669461 2.576117 3.162395 1.548409 4.566606 2.552737 0.000000 3.432091 1.262596 3.142873 3.189761 2.569378 4.587685 1.557744 5.566862 4.861963 0.000000 1.401851 3.342664 1.249866 3.895701 2.518297 5.123759 1.532269 5.430055 5.563357 2.519316 0.000000 3.734125 2.406501 4.037673 4.403673 3.944027 5.882040 2.641594 6.872631 6.260844 1.501985 3.298246 0.000000 5.074609 2.816838 5.094155 5.358680 5.049839 6.728199 3.927845 7.889545 6.899996 2.504753 4.562283 1.423194 0.000000 3.292930 3.706027 4.385411 5.022885 4.534284 6.573455 3.046949 7.365619 7.199018 2.571142 3.429617 1.422272 2.453544 0.000000 1.499636 5.664128 2.770934 6.111369 4.805094 7.300064 3.811441 7.282640 7.876263 4.705760 2.465100 4.901413 6.117416 4.376589 0.000000 5.861061 4.224289 6.191011 6.600990 6.337876 8.009098 5.099533 9.155064 8.258431 3.809985 5.609857 2.458572 1.407533 2.831983 6.772396 0.000000 4.412292 4.862481 5.624478 6.333405 5.937580 7.881731 4.458539 8.710514 8.511678 3.854180 4.737168 2.455999 2.824328 1.411619 5.256097 2.450160 0.000000 5.588587 5.073363 6.420124 7.022306 6.715001 8.522181 5.316186 9.523124 8.982821 4.339939 5.684924 2.839101 2.445450 2.450762 6.402417 1.416709 1.414175 0.000000 2.496153 5.888987 3.330673 7.041743 5.735105 8.325827 4.531234 8.504759 8.766208 4.973011 3.222546 4.830535 5.803257 4.277316 1.530943 6.243039 4.859017 5.827514 0.000000 4.648190 3.999786 4.976196 1.111018 2.177829 2.181343 2.802967 2.810121 3.520117 3.607823 4.122195 4.566705 5.629578 4.895728 6.066112 6.735602 6.137709 6.956212 7.076467 0.000000 5.137960 2.701199 4.871180 1.107656 2.173936 2.175016 2.780158 3.518998 2.788062 2.815321 4.242070 3.916806 4.646922 4.732776 6.561782 5.885383 5.954558 6.450340 7.295351 1.783420 0.000000 3.445815 3.850311 3.045049 2.186543 1.106505 2.876962 2.172576 2.835050 3.564204 3.503150 2.624795 4.786554 5.993844 5.156196 4.535300 7.231952 6.557419 7.475744 5.688773 2.521820 3.092969 0.000000 4.093582 2.491097 2.869373 2.192938 1.102966 2.866829 2.161110 3.527420 2.829457 2.701733 2.818055 4.194710 5.104967 5.025667 5.186230 6.471361 6.410961 7.032380 5.967989 3.100331 2.541188 1.783685 0.000000 6.813009 4.973235 6.514063 2.148344 3.524239 1.111281 4.719549 2.158777 2.159035 5.175579 5.995821 6.326377 7.076421 6.994466 8.155720 8.283684 8.215705 8.796647 9.162738 2.440548 2.441695 3.854176 3.854552 0.000000 2.379986 3.248388 3.314178 2.743025 2.193147 4.235053 1.104469 4.745153 5.119968 2.183327 2.141073 2.778127 4.152535 2.740165 3.878494 5.139335 4.086028 5.114578 4.682871 2.519348 2.996848 2.593641 3.079119 4.800887 0.000000 7.253371 6.426626 6.765037 3.538280 4.197427 2.198778 5.663806 1.106015 2.811839 6.565958 6.488859 7.892121 8.844268 8.436178 8.324823 10.124653 9.773093 10.546289 9.560367 3.786600 4.349593 3.883591 4.420363 2.481138 5.841642 0.000000 5.703214 5.457158 5.108240 2.911405 2.912590 2.206211 4.364999 1.105996 2.811106 5.462911 4.921432 6.833677 7.906281 7.316961 6.664164 9.202924 8.704975 9.560011 7.910428 3.276725 3.911789 2.325110 3.139614 3.094667 4.673222 1.782272 0.000000 6.004380 5.970163 6.046820 2.799197 3.447323 2.207285 4.654256 1.106784 3.523891 5.771701 5.500852 6.937408 8.047942 7.229700 7.133327 9.226132 8.524880 9.440540 8.428977 2.574401 3.795809 3.003031 4.092958 2.533196 4.556623 1.788937 1.789964 0.000000 6.905785 3.757896 5.836907 2.784290 3.440845 2.204438 4.606629 3.521706 1.105633 4.538725 5.714914 5.850158 6.287572 6.926706 8.134942 7.628246 8.164276 8.474513 8.866830 3.782267 2.541071 4.118580 3.011735 2.534672 5.198305 3.831937 3.826864 4.382137 0.000000 6.289776 4.121015 4.968323 2.907164 2.915281 2.206236 4.341543 2.811355 1.105666 4.723721 5.072452 6.202407 6.893071 7.145551 7.324289 8.288370 8.501520 9.008540 8.198460 3.917516 3.252521 3.192684 2.304925 3.094828 5.063128 3.166472 2.616861 3.831263 1.784569 0.000000 7.724404 5.337160 6.661411 3.534485 4.200116 2.199042 5.646005 2.814424 1.106111 5.964000 6.605228 7.350897 7.949301 8.287069 8.863897 9.298869 9.591137 10.047256 9.801284 4.352967 3.765857 4.459620 3.872993 2.480091 6.158253 2.620851 3.170093 3.833433 1.791345 1.784027 0.000000 5.676757 2.447894 5.268974 5.320686 5.071381 6.533514 4.214939 7.799230 6.475838 2.663005 4.921475 2.165744 1.094972 3.434961 6.725645 2.187356 3.919013 3.447490 6.454786 5.777955 4.504642 6.093008 4.922518 6.876787 4.639595 8.680040 7.823678 8.097414 5.747692 6.469223 7.479621 0.000000 2.456949 4.068434 4.019145 4.758765 4.174012 6.299923 2.683455 6.884737 7.076489 2.816076 2.909056 2.191215 3.451211 1.093997 3.612120 3.925780 2.168168 3.436255 3.803044 4.494632 4.709399 4.591742 4.824399 6.776549 2.140977 7.979857 6.784632 6.643561 6.972079 6.984540 8.150283 4.343754 0.000000 2.056325 6.509515 3.762990 6.575957 5.396998 7.748713 4.445721 7.594654 8.487374 5.464966 3.288679 5.571942 6.838592 4.829777 1.101673 7.395624 5.593800 6.853714 2.199663 6.357930 7.102062 5.006629 5.930383 8.546420 4.266948 8.628011 7.019407 7.293773 8.814040 7.999943 9.444993 7.533841 3.925587 0.000000 2.122804 5.823931 2.455055 6.172032 4.749373 7.189484 4.054641 7.046383 7.638709 5.039212 2.586181 5.499066 6.693097 5.200724 1.104223 7.484244 6.188774 7.266502 2.189343 6.252948 6.715693 4.336466 4.981165 8.134312 4.328962 8.028899 6.292992 6.998347 7.984857 6.966170 8.569006 7.161062 4.480840 1.809991 0.000000 6.909819 4.872793 7.072303 7.415166 7.215623 8.750093 6.064703 9.978516 8.880168 4.677733 6.587628 3.450333 2.173387 3.927375 7.777730 1.095393 3.442961 2.181656 7.160090 7.613277 6.609710 8.158363 7.253930 8.975618 6.167053 10.906635 10.053005 10.106881 8.152373 8.935234 9.883135 2.525480 5.021147 8.433493 8.456637 0.000000 4.619267 5.834334 6.176262 6.988946 6.584050 8.542583 5.090387 9.245583 9.295115 4.741904 5.232425 3.447363 3.919837 2.174600 5.304036 3.442899 1.095511 2.178562 4.899575 6.656153 6.718905 7.075161 7.158540 8.864147 4.559685 10.322081 9.232777 8.947729 9.027081 9.284182 10.367219 5.014508 2.491135 5.440161 6.331600 4.348187 0.000000 6.497539 6.144419 7.426705 8.072351 7.797409 9.571083 6.386445 10.571708 10.050480 5.435718 6.701416 3.934990 3.438302 3.442860 7.201212 2.182605 2.180140 1.095891 6.510323 7.956954 7.486461 8.539433 8.127984 9.802810 6.130375 11.593502 10.627675 10.451834 9.520220 10.096510 11.106676 4.356570 4.338164 7.578564 8.113626 2.513758 2.509599 0.000000 2.805700 5.291647 2.858139 6.867645 5.508138 8.120942 4.344407 8.426352 8.378860 4.544245 3.038130 4.477181 5.303065 4.229909 2.181673 5.832790 4.878804 5.646928 1.102630 7.066725 7.025500 5.595430 5.551305 8.989562 4.729110 9.461107 7.811639 8.489028 8.397508 7.759784 9.419317 5.822360 3.978552 3.111737 2.511873 6.674833 5.140686 6.386358 0.000000 2.730895 5.977456 4.007485 7.195330 6.040714 8.587682 4.667122 8.869656 9.123286 4.950925 3.618886 4.493841 5.408728 3.693274 2.185572 5.640315 4.025924 5.029492 1.103819 7.126138 7.349139 6.107163 6.379431 9.329624 4.631467 9.955667 8.392002 8.717769 9.146165 8.666908 10.189309 6.200475 3.281788 2.557167 3.107936 6.567668 3.930186 5.620055 1.795143 0.000000 3.448878 6.929012 4.142207 8.050825 6.702078 9.281214 5.579213 9.359784 9.699006 6.057284 4.200538 5.912655 6.826180 5.327858 2.168474 7.188235 5.786250 6.717988 1.105889 8.080207 8.353244 6.558038 6.898600 10.149867 5.730275 10.392317 8.697720 9.274459 9.844634 9.071378 10.708554 7.466396 4.847736 2.538720 2.553105 8.060162 5.717849 7.306419 1.788493 1.790278 0.000000 0.4439928 0.2300067 0.1717704 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 11107 LenP2D= 35022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.011728124091 -847.147703204688 -0.135975080597 -847.202213100513 -0.054509895825 -846.646373768190 0.555839332323 -847.439342087363 -0.792968319173 -847.469601063405 -0.030258976043 -847.473326752857 -0.003725689451 -847.473553869705 -0.000227116848 -847.473580687629 -0.000026817924 -847.473588028325 -0.000007340696 -847.473547024199 0.000041004126 -847.473547136187 -0.000000111988 -847.473547299349 -0.000000163162 -847.473547435686 -0.000000136337 -847.473547443609 -0.000000007924 -847.473547444256 -0.000000000647 -847.473547444394 -0.000000000138 -847.473547444424 -0.000000000030 -847.473547444 18 8.430994327560e+02 -4.830648726954e+03 1.712220502087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01783227e+00 -6.95509842e-01 1.40533775e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 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 1 1 1 0.001816069 0.001027771 -0.001914822 -0.000303996 -0.001425014 0.001635191 -0.009515837 0.004833813 0.013485848 -0.000164328 0.000121850 -0.000150817 0.000178963 0.000135473 -0.000002906 0.000026711 -0.000025860 -0.000013797 0.000505751 -0.000334663 -0.000654300 0.000003202 0.000010125 -0.000006742 -0.000015934 0.000001587 -0.000005896 -0.000032336 0.001164508 -0.001604646 0.007010505 -0.005024766 -0.010751118 0.000267852 0.000326113 -0.000084124 -0.000013265 0.000228116 0.000087481 -0.000052673 -0.000257135 -0.000011365 0.000025511 -0.000234711 -0.000138814 0.000023864 -0.000000054 -0.000034107 0.000023650 -0.000023263 -0.000015860 -0.000005832 -0.000013115 0.000000727 0.000011858 0.000040189 0.000001694 -0.000018873 0.000026180 0.000026009 0.000005419 0.000016173 -0.000039812 -0.000045171 0.000155721 0.000369214 0.000162106 -0.000391009 -0.000030530 -0.000020959 -0.000006643 0.000002809 -0.000068610 -0.000521373 -0.000034318 -0.000004768 0.000006799 0.000015418 0.000015011 0.000016871 -0.000012167 -0.000004613 -0.000012054 -0.000004691 0.000012490 0.000030668 0.000005846 -0.000037616 -0.000002168 -0.000002296 0.000021259 -0.000031397 -0.000011144 -0.000003790 -0.000022076 -0.000009808 -0.000052970 0.000022418 0.000011286 0.000194188 -0.000296985 -0.000060502 0.000023178 0.000441764 -0.000149788 0.000012940 0.000011337 0.000009549 0.000002054 -0.000001959 -0.000007118 0.000005557 0.000005489 0.000000789 0.000229276 -0.000262775 -0.000093848 0.000016625 0.000331683 -0.000109422 -0.000232468 -0.000067629 0.000302896 0.013485848 0.002026670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -847.474368458466 -847.474368746354 -0.000000287887 -847.474387357416 -0.000018611062 -847.474387513773 -0.000000156357 -847.474387441339 0.000000072434 -847.474387654047 -0.000000212708 -847.474387656911 -0.000000002864 -847.474387657178 -0.000000000267 -847.474387657270 -0.000000000091 -847.474387657277 -0.000000000007 -847.474387657 10 8.431574740668e+02 -4.831028188177e+03 1.712346454005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.811019 -18.765055 -18.760753 -10.033684 -9.996436 -9.960972 -9.927999 -9.927768 -9.925112 -9.922258 -9.921266 -9.920087 -9.917926 -9.897545 -9.894680 -9.891914 -9.884263 -9.873975 -9.868795 -1.010292 -0.957102 -0.934252 -0.791343 -0.745367 -0.717598 -0.702213 -0.692387 -0.688324 -0.636082 -0.602502 -0.596490 -0.581762 -0.560581 -0.545756 -0.516986 -0.492379 -0.481997 -0.467812 -0.454231 -0.438160 -0.422759 -0.415401 -0.412664 -0.400189 -0.398340 -0.392573 -0.387264 -0.385864 -0.371557 -0.369305 -0.358940 -0.353310 -0.346850 -0.338979 -0.329560 -0.328632 -0.322155 -0.317712 -0.317180 -0.313899 -0.308690 -0.297661 -0.290351 -0.270602 -0.268817 -0.264141 -0.260769 -0.242706 -0.239572 -0.231558 -0.209851 -0.104017 -0.052516 -0.047955 -0.012407 0.047361 0.081186 0.084166 0.090229 0.094073 0.099390 0.106956 0.110492 0.112994 0.120276 0.126356 0.128352 0.138806 0.140338 0.141786 0.148585 0.150284 0.156221 0.158156 0.164449 0.166043 0.174136 0.182074 0.187993 0.190604 0.195499 0.203286 0.206991 0.209536 0.212061 0.217554 0.221226 0.226599 0.232367 0.235821 0.246506 0.254345 0.260802 0.263353 0.268011 0.274032 0.276014 0.279918 0.293970 0.296856 0.298724 0.313093 0.316442 0.318767 0.330792 0.340214 0.341062 0.348499 0.356962 0.359059 0.361745 0.368073 0.368888 0.377765 0.389694 0.394320 0.397510 0.406642 0.412480 0.420439 0.427564 0.438977 0.444248 0.445469 0.457704 0.462408 0.475283 0.481921 0.491092 0.498453 0.508123 0.515159 0.523626 0.536769 0.544504 0.560072 0.569358 0.589696 0.607067 0.616948 0.643994 0.653361 0.662639 0.698271 0.717398 0.729482 0.748457 0.778651 0.794165 0.808064 0.816140 0.847842 0.856139 0.877506 0.890494 0.893923 0.904857 0.910264 0.923678 0.958223 0.959536 0.969589 0.974230 0.981172 1.014447 1.021397 1.031448 1.053323 1.056816 1.066392 1.073552 1.074806 1.087689 1.094616 1.113078 1.126585 1.135748 1.138216 1.170036 1.184462 1.205307 1.222047 1.231232 1.250745 1.276372 1.303791 1.322701 1.343219 1.380739 1.407907 1.493210 1.512238 1.683119 1.704225 1.771018 22.294010 22.440975 22.482674 22.507031 22.532274 22.543734 22.597172 22.602191 22.610937 22.639306 22.662275 22.669447 22.685828 22.691212 22.718537 22.766934 41.500433 41.538927 41.573879 29.115868 29.116680 29.116612 15.956257 15.955364 15.959676 15.953426 15.954687 15.956044 15.954004 15.955441 15.955628 15.954377 15.956791 15.960314 15.956977 15.957853 15.957290 15.957215 2.484503 2.622632 2.818070 1.511591 1.462084 1.406424 1.607975 1.529593 1.609055 1.484913 1.339969 1.646777 1.498331 1.441296 1.442160 1.591283 1.410218 1.230246 1.385367 1.346225 1.332189 1.450313 1.329090 1.385786 1.377940 1.531117 1.422242 1.269629 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AuxInfo=1/0/N:19,8,9,15,18,16,17,13,14,4,5,6,12,7,10,11,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.1,18.1/rA:41OO1O1CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s2s7;s1s3s7;s10;s12;s12;s1;s13;s14;s16s17;s15;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000237533 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,8,9,15,18,16,17,13,14,4,5,6,12,7,10,11,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.1,18.1/rA:41OO1O1CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s2s7;s1s3s7;s10;s12;s12;s1;s13;s14;s16s17;s15;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29845.inp" -scrdir="/scratch/" chk=000237533-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 000237533 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000076 0.068194 0.026949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.584028e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.0498638676 234 544 234 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,8,9,15,18,16,17,13,14,4,5,6,12,7,10,11,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.1,18.1/rA:41OO1O1CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s2s7;s1s3s7;s10;s12;s12;s1;s13;s14;s16s17;s15;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.487334 0.000000 2.335909 3.592480 0.000000 4.733953 3.274996 4.529439 0.000000 3.550327 2.807168 3.012743 1.545859 0.000000 6.027909 4.387879 5.534598 1.556454 2.613729 0.000000 2.416765 2.444989 2.479392 2.571641 1.552094 3.985033 0.000000 6.169524 5.545461 5.790088 2.581261 3.160582 1.548598 4.588972 0.000000 6.702047 4.273502 5.669461 2.576116 3.162394 1.548409 4.566606 2.552737 0.000000 3.432092 1.262596 3.142874 3.189761 2.569378 4.587686 1.557744 5.566863 4.861964 0.000000 1.401851 3.342664 1.249866 3.895701 2.518297 5.123760 1.532269 5.430056 5.563357 2.519316 0.000000 3.734125 2.406502 4.037672 4.403673 3.944027 5.882040 2.641593 6.872631 6.260844 1.501984 3.298245 0.000000 5.074609 2.816838 5.094155 5.358679 5.049839 6.728200 3.927845 7.889545 6.899996 2.504753 4.562283 1.423194 0.000000 3.292929 3.706027 4.385411 5.022885 4.534284 6.573455 3.046949 7.365618 7.199018 2.571141 3.429616 1.422272 2.453545 0.000000 1.499636 5.664128 2.770935 6.111369 4.805094 7.300064 3.811441 7.282640 7.876263 4.705760 2.465101 4.901413 6.117417 4.376589 0.000000 5.861061 4.224289 6.191011 6.600990 6.337877 8.009099 5.099533 9.155065 8.258431 3.809985 5.609857 2.458572 1.407533 2.831984 6.772396 0.000000 4.412292 4.862481 5.624478 6.333405 5.937580 7.881731 4.458539 8.710514 8.511677 3.854179 4.737168 2.455999 2.824328 1.411620 5.256097 2.450160 0.000000 5.588587 5.073363 6.420123 7.022305 6.715001 8.522181 5.316185 9.523124 8.982821 4.339938 5.684923 2.839100 2.445449 2.450762 6.402417 1.416709 1.414175 0.000000 2.496153 5.888986 3.330673 7.041743 5.735105 8.325827 4.531234 8.504759 8.766208 4.973011 3.222546 4.830534 5.803257 4.277315 1.530943 6.243039 4.859017 5.827513 0.000000 4.648191 3.999786 4.976196 1.111018 2.177829 2.181343 2.802967 2.810121 3.520116 3.607823 4.122196 4.566705 5.629578 4.895728 6.066113 6.735602 6.137709 6.956212 7.076467 0.000000 5.137961 2.701199 4.871180 1.107656 2.173936 2.175017 2.780158 3.518999 2.788062 2.815321 4.242071 3.916806 4.646922 4.732776 6.561782 5.885383 5.954558 6.450339 7.295351 1.783420 0.000000 3.445815 3.850311 3.045048 2.186544 1.106505 2.876962 2.172577 2.835050 3.564204 3.503150 2.624795 4.786553 5.993845 5.156195 4.535300 7.231952 6.557419 7.475744 5.688772 2.521821 3.092970 0.000000 4.093583 2.491097 2.869373 2.192938 1.102966 2.866829 2.161110 3.527420 2.829457 2.701734 2.818055 4.194710 5.104968 5.025667 5.186230 6.471361 6.410961 7.032380 5.967989 3.100331 2.541188 1.783684 0.000000 6.813009 4.973235 6.514063 2.148344 3.524239 1.111281 4.719549 2.158777 2.159035 5.175580 5.995821 6.326377 7.076421 6.994466 8.155720 8.283684 8.215705 8.796646 9.162738 2.440547 2.441696 3.854176 3.854552 0.000000 2.379987 3.248388 3.314178 2.743024 2.193147 4.235053 1.104469 4.745154 5.119967 2.183326 2.141074 2.778127 4.152535 2.740164 3.878495 5.139335 4.086027 5.114578 4.682871 2.519348 2.996848 2.593641 3.079119 4.800887 0.000000 7.253371 6.426626 6.765037 3.538280 4.197426 2.198777 5.663806 1.106015 2.811839 6.565958 6.488859 7.892121 8.844268 8.436178 8.324822 10.124652 9.773092 10.546288 9.560366 3.786599 4.349593 3.883591 4.420362 2.481137 5.841642 0.000000 5.703214 5.457158 5.108240 2.911405 2.912590 2.206210 4.364998 1.105995 2.811106 5.462911 4.921432 6.833676 7.906281 7.316960 6.664164 9.202924 8.704975 9.560011 7.910427 3.276725 3.911789 2.325110 3.139613 3.094667 4.673222 1.782272 0.000000 6.004380 5.970163 6.046820 2.799197 3.447323 2.207285 4.654256 1.106785 3.523891 5.771702 5.500852 6.937407 8.047942 7.229700 7.133327 9.226132 8.524880 9.440540 8.428976 2.574400 3.795809 3.003032 4.092958 2.533196 4.556622 1.788937 1.789964 0.000000 6.905786 3.757896 5.836907 2.784290 3.440844 2.204438 4.606629 3.521706 1.105633 4.538725 5.714914 5.850158 6.287572 6.926706 8.134942 7.628245 8.164276 8.474513 8.866830 3.782267 2.541071 4.118581 3.011735 2.534672 5.198305 3.831937 3.826864 4.382137 0.000000 6.289777 4.121015 4.968323 2.907164 2.915280 2.206237 4.341543 2.811356 1.105667 4.723722 5.072452 6.202407 6.893071 7.145551 7.324289 8.288370 8.501520 9.008540 8.198459 3.917516 3.252522 3.192684 2.304924 3.094828 5.063128 3.166472 2.616861 3.831264 1.784570 0.000000 7.724404 5.337160 6.661411 3.534485 4.200115 2.199042 5.646005 2.814424 1.106110 5.964000 6.605228 7.350896 7.949301 8.287069 8.863896 9.298869 9.591137 10.047256 9.801283 4.352967 3.765858 4.459620 3.872992 2.480092 6.158252 2.620851 3.170093 3.833433 1.791345 1.784027 0.000000 5.676757 2.447894 5.268973 5.320685 5.071380 6.533514 4.214939 7.799230 6.475837 2.663005 4.921474 2.165745 1.094972 3.434961 6.725645 2.187357 3.919013 3.447490 6.454786 5.777955 4.504641 6.093007 4.922517 6.876787 4.639594 8.680039 7.823677 8.097413 5.747691 6.469222 7.479621 0.000000 2.456950 4.068435 4.019145 4.758765 4.174013 6.299924 2.683455 6.884737 7.076489 2.816075 2.909056 2.191215 3.451211 1.093996 3.612121 3.925779 2.168167 3.436255 3.803045 4.494633 4.709399 4.591742 4.824400 6.776549 2.140977 7.979857 6.784632 6.643561 6.972079 6.984540 8.150283 4.343753 0.000000 2.056325 6.509515 3.762990 6.575957 5.396998 7.748713 4.445721 7.594654 8.487373 5.464966 3.288679 5.571942 6.838593 4.829777 1.101673 7.395624 5.593801 6.853714 2.199663 6.357930 7.102062 5.006628 5.930383 8.546420 4.266948 8.628011 7.019407 7.293772 8.814040 7.999943 9.444993 7.533841 3.925588 0.000000 2.122803 5.823931 2.455056 6.172032 4.749373 7.189483 4.054640 7.046382 7.638709 5.039211 2.586181 5.499065 6.693097 5.200723 1.104223 7.484243 6.188774 7.266501 2.189342 6.252948 6.715692 4.336466 4.981164 8.134312 4.328962 8.028899 6.292992 6.998347 7.984856 6.966170 8.569006 7.161061 4.480840 1.809991 0.000000 6.909819 4.872793 7.072303 7.415166 7.215623 8.750093 6.064703 9.978516 8.880168 4.677733 6.587628 3.450334 2.173387 3.927376 7.777731 1.095394 3.442961 2.181656 7.160090 7.613277 6.609710 8.158363 7.253931 8.975619 6.167053 10.906635 10.053005 10.106881 8.152373 8.935235 9.883135 2.525480 5.021147 8.433493 8.456637 0.000000 4.619267 5.834335 6.176263 6.988946 6.584051 8.542583 5.090387 9.245583 9.295116 4.741904 5.232426 3.447363 3.919837 2.174600 5.304037 3.442900 1.095511 2.178562 4.899575 6.656154 6.718905 7.075161 7.158541 8.864147 4.559685 10.322081 9.232777 8.947729 9.027082 9.284182 10.367219 5.014508 2.491135 5.440162 6.331601 4.348187 0.000000 6.497539 6.144419 7.426704 8.072351 7.797410 9.571084 6.386445 10.571708 10.050480 5.435718 6.701416 3.934990 3.438302 3.442861 7.201212 2.182606 2.180141 1.095892 6.510323 7.956954 7.486461 8.539433 8.127985 9.802810 6.130375 11.593502 10.627675 10.451834 9.520220 10.096511 11.106676 4.356570 4.338164 7.578565 8.113625 2.513759 2.509599 0.000000 2.805699 5.291647 2.858139 6.867645 5.508138 8.120942 4.344406 8.426351 8.378860 4.544245 3.038129 4.477181 5.303066 4.229909 2.181673 5.832790 4.878804 5.646928 1.102630 7.066725 7.025500 5.595429 5.551306 8.989562 4.729110 9.461107 7.811638 8.489028 8.397507 7.759784 9.419317 5.822359 3.978552 3.111737 2.511873 6.674833 5.140687 6.386358 0.000000 2.730895 5.977457 4.007485 7.195330 6.040715 8.587683 4.667122 8.869656 9.123286 4.950925 3.618886 4.493841 5.408728 3.693274 2.185572 5.640316 4.025924 5.029492 1.103819 7.126139 7.349140 6.107163 6.379431 9.329624 4.631468 9.955667 8.392002 8.717770 9.146165 8.666908 10.189309 6.200475 3.281789 2.557167 3.107936 6.567669 3.930187 5.620055 1.795143 0.000000 3.448877 6.929011 4.142207 8.050825 6.702078 9.281213 5.579212 9.359783 9.699005 6.057283 4.200537 5.912654 6.826180 5.327857 2.168473 7.188234 5.786250 6.717987 1.105889 8.080207 8.353244 6.558037 6.898599 10.149866 5.730275 10.392316 8.697719 9.274458 9.844633 9.071377 10.708553 7.466396 4.847736 2.538720 2.553105 8.060162 5.717850 7.306419 1.788492 1.790278 0.000000 C16H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,8,9,15,18,16,17,13,14,4,5,6,12,7,10,11,2,3,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.1,18.1/rA:41OO1O1CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s2s7;s1s3s7;s10;s12;s12;s1;s13;s14;s16s17;s15;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4439928 0.2300067 0.1717704 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= 63300 LenC2= 11107 LenP2D= 35022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.015863913387 -847.152669484514 -0.136805571127 -847.215191612032 -0.062522127518 -846.645630491753 0.569561120280 -847.437831283432 -0.792200791680 -847.471756500506 -0.033925217073 -847.474153701288 -0.002397200782 -847.474267094721 -0.000113393434 -847.474285958953 -0.000018864232 -847.474293725575 -0.000007766622 -847.474405978089 -0.000112252514 -847.474406058953 -0.000000080864 -847.474406232855 -0.000000173902 -847.474406349492 -0.000000116637 -847.474406361041 -0.000000011550 -847.474406361799 -0.000000000758 -847.474406361836 -0.000000000037 -847.474406361833 0.000000000003 -847.474406361893 -0.000000000060 -847.474406362 19 8.431573265209e+02 -4.831027906656e+03 1.712346309906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502082. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.43D+02 8.90D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.08D+02 2.57D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 3.38D-01 5.29D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 7.28D-05 5.34D-04. 67 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.23D-08 9.16D-06. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.45D-12 8.11D-08. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 5.78D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 565 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.431 11.779 179.486 19.790 -16.240 144.762 354.646 20.358 299.251 73.175 -50.879 304.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3394.100S Mon Feb 5 08:31:20 2018 -18.81102 -18.76505 -18.76076 -10.03370 -9.99644 -9.96096 -9.92800 -9.92777 -9.92512 -9.92226 -9.92127 -9.92009 -9.91793 -9.89754 -9.89469 -9.89191 -9.88426 -9.87398 -9.86880 -1.01029 -0.95710 -0.93425 -0.79135 -0.74537 -0.71760 -0.70221 -0.69239 -0.68832 -0.63608 -0.60251 -0.59649 -0.58176 -0.56058 -0.54576 -0.51699 -0.49238 -0.48200 -0.46781 -0.45423 -0.43816 -0.42276 -0.41540 -0.41266 -0.40019 -0.39834 -0.39258 -0.38726 -0.38586 -0.37156 -0.36931 -0.35894 -0.35331 -0.34685 -0.33898 -0.32956 -0.32863 -0.32216 -0.31771 -0.31718 -0.31390 -0.30869 -0.29766 -0.29035 -0.27060 -0.26882 -0.26414 -0.26077 -0.24271 -0.23957 -0.23156 -0.20985 -0.10402 -0.05252 -0.04796 -0.01241 0.04736 0.08117 0.08416 0.09022 0.09408 0.09939 0.10696 0.11049 0.11299 0.12027 0.12635 0.12835 0.13880 0.14033 0.14180 0.14859 0.15028 0.15622 0.15816 0.16444 0.16603 0.17413 0.18207 0.18800 0.19059 0.19549 0.20329 0.20698 0.20953 0.21205 0.21754 0.22122 0.22660 0.23237 0.23581 0.24650 0.25434 0.26080 0.26334 0.26801 0.27403 0.27600 0.27990 0.29395 0.29685 0.29871 0.31308 0.31642 0.31874 0.33079 0.34021 0.34105 0.34849 0.35695 0.35905 0.36174 0.36806 0.36888 0.37775 0.38969 0.39431 0.39749 0.40659 0.41247 0.42045 0.42756 0.43897 0.44423 0.44548 0.45770 0.46239 0.47528 0.48191 0.49111 0.49836 0.50809 0.51513 0.52360 0.53675 0.54450 0.56002 0.56935 0.58969 0.60707 0.61694 0.64398 0.65337 0.66263 0.69825 0.71740 0.72948 0.74844 0.77864 0.79416 0.80806 0.81613 0.84779 0.85613 0.87749 0.89049 0.89390 0.90485 0.91024 0.92367 0.95821 0.95952 0.96959 0.97421 0.98117 1.01446 1.02140 1.03144 1.05332 1.05682 1.06639 1.07354 1.07480 1.08768 1.09459 1.11306 1.12658 1.13574 1.13821 1.17002 1.18445 1.20530 1.22204 1.23122 1.25073 1.27636 1.30378 1.32269 1.34322 1.38073 1.40790 1.49322 1.51223 1.68310 1.70420 1.77102 22.29400 22.44097 22.48268 22.50703 22.53227 22.54373 22.59717 22.60219 22.61094 22.63930 22.66228 22.66944 22.68582 22.69121 22.71854 22.76693 41.50043 41.53892 41.57388 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O 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 H H H -0.278337 -0.197064 -0.214736 -0.394738 -0.473688 -0.033015 -0.284425 -0.720382 -0.711557 0.090199 0.227192 0.299374 -0.358817 -0.342912 -0.265015 -0.228852 -0.258679 -0.223891 -0.660991 0.184678 0.225707 0.217874 0.264153 0.197340 0.252111 0.212298 0.216093 0.209240 0.222711 0.215815 0.205113 0.278469 0.269442 0.222982 0.237457 0.234595 0.231695 0.233840 0.254819 0.225022 0.218881 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 O O O C C C C C C C C C C C C C C C C -0.278337 -0.197064 -0.214736 0.015647 0.008339 0.164325 -0.032314 -0.082752 -0.067918 0.090199 0.227192 0.299374 -0.080348 -0.073470 0.195424 0.005743 -0.026984 0.009949 0.037731 0.00000 -1.18798240e+00 3.77475452e-01 -1.33112973e+00 2.21431362e+02 1.17791924e+01 1.79485659e+02 1.97900242e+01 -1.62404712e+01 1.44762309e+02 -9.6253 -3.4882 -0.0007 -0.0005 0.0004 5.8194 13.6557 25.8922 29.4683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3168 25.6849 29.4174 43.5378 49.0960 61.4637 86.9855 98.7730 114.8528 135.3216 145.9920 162.2317 192.6085 214.1449 221.2591 238.8354 248.8041 273.4221 313.4345 340.6828 350.6597 358.7339 394.3536 400.9102 428.3611 450.9848 470.2764 543.1576 601.4601 613.7620 646.0029 679.3422 694.8182 709.3897 733.9159 768.8500 785.0105 795.0078 812.6924 843.1447 860.2328 903.2495 909.8493 942.5398 949.2860 954.7160 970.2543 988.0366 990.5271 993.4431 997.6047 1010.9920 1015.3217 1028.4525 1062.8929 1080.9932 1089.7403 1099.0114 1125.4843 1130.7947 1155.7152 1173.7049 1191.9667 1194.2059 1200.4471 1234.6062 1243.7333 1276.4276 1277.4537 1294.1054 1314.5212 1328.0215 1335.1977 1338.0951 1353.3319 1365.7598 1376.7890 1387.3709 1391.8437 1396.1986 1436.3307 1450.9064 1456.4351 1462.5148 1464.4844 1466.7546 1476.9642 1481.0195 1484.1214 1484.3724 1490.1997 1569.3366 1595.6414 1611.1901 1642.3583 2948.3703 2964.5664 2969.6317 2975.8647 2993.1234 3001.6663 3023.6467 3029.1364 3038.2017 3063.6551 3064.0087 3070.6703 3074.3201 3083.9647 3087.5295 3093.6280 3119.2328 3128.9424 3140.7720 3153.5021 3163.2081 3171.2220 4.6971 3.9801 3.1980 3.3947 3.0106 3.6950 4.2658 3.6211 2.7822 5.9832 3.9441 4.3006 1.4713 1.3139 2.1840 1.0831 2.1021 3.1092 3.6810 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