Gaussian 09 GINC-KIMIK2021 CBGUSER 000251112 EM64L-G09RevD.01 9-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 380.2198999999997 0 1 AuxInfo=1/0/N:29,28,24,26,25,27,23,22,20,18,21,17,16,19,13,9,11,10,14,12,15,7,8,6,2,4,3,5,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s2s9;s3s10;s1;s4s11;s5s12s14;s7s9;s13;s13s16;s6s17;s17;s8s20;s19;s21s22;s2;s3;s4;s5;s6;s8;s18;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28408.inp" -scrdir="/scratch/" chk=000251112.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 000251112 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 11 12 13 13 14 16 17 17 18 19 20 20 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 13 11 24 12 25 14 26 15 27 19 28 16 21 29 10 11 16 12 14 15 17 18 15 18 19 20 30 22 21 31 23 23 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.3886 1.3901 1.3537 1.4538 1.3806 1.4565 1.3882 1.4564 1.3544 1.4564 1.3791 1.4487 1.2189 1.3809 1.447 1.419 1.4147 1.4759 1.399 1.4291 1.4267 1.4735 1.3418 1.4062 1.4727 1.419 1.3946 1.0908 1.4001 1.4094 1.0922 1.3996 1.3974 1.0871 1.0871 1.0916 1.1008 1.0963 1.0947 1.0995 1.091 1.0909 1.0944 1.0969 1.0925 1.097 1.0962 1.0938 1.0988 1.0935 1.0936 1.0988 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 11 12 14 15 19 21 10 10 11 1 1 9 2 2 9 3 3 10 1 1 17 4 4 11 5 5 12 7 7 9 13 13 19 13 13 16 6 6 17 17 17 21 8 8 20 19 19 23 21 21 22 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 5 5 5 43 43 44 6 6 6 46 46 47 8 8 8 49 49 50 1 2 3 4 5 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 13 24 25 26 27 28 29 11 16 16 9 12 12 9 14 14 10 15 15 17 18 18 11 15 15 12 14 14 9 18 18 19 20 20 16 30 30 17 22 22 21 31 31 20 23 23 23 32 32 22 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 118.3105 121.8064 113.7824 113.9214 118.6275 117.6907 117.5907 116.1724 117.4039 126.2679 123.2812 112.8903 123.8184 129.4909 109.787 120.7176 123.1754 117.8192 118.7654 109.2503 122.4239 128.3247 119.9229 118.8796 120.9202 112.9876 128.1498 118.8301 124.596 120.2558 115.1082 121.8509 119.061 119.0871 122.2751 122.19 115.4979 113.875 125.0588 121.066 119.3058 121.2645 119.4297 112.3877 125.9917 121.6202 119.7587 120.9689 119.2714 119.161 121.3233 119.5157 111.5413 108.5855 101.1921 111.1269 111.7821 112.1913 101.5146 110.0144 110.1065 111.3564 111.5802 111.8088 110.6388 101.8729 109.5394 112.0257 111.3363 111.0386 109.6574 110.423 101.2045 110.9611 112.2057 111.985 110.5839 101.4808 110.283 110.7651 112.1655 111.0782 110.4889 101.5519 110.4588 110.8361 112.1657 110.8613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 24 24 11 11 11 25 25 12 12 12 26 26 14 14 14 27 27 15 15 15 28 28 19 19 19 29 29 21 21 21 11 11 16 16 10 10 16 16 10 10 11 11 1 1 9 9 2 2 9 9 3 3 10 10 1 1 18 18 1 1 17 17 4 4 11 11 7 7 9 9 13 13 20 20 13 13 19 19 6 6 17 17 17 17 31 31 8 8 20 20 19 19 32 32 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 13 13 11 11 24 24 24 12 12 25 25 25 14 14 26 26 26 15 15 27 27 27 19 19 28 28 28 21 21 29 29 29 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 9 12 17 18 9 14 34 35 36 10 15 37 38 39 11 15 40 41 42 12 14 43 44 45 17 22 46 47 48 20 23 49 50 51 1 12 1 12 2 14 2 14 7 18 7 18 3 15 3 15 4 15 4 15 5 14 5 14 19 20 19 20 16 30 16 30 5 12 5 12 13 30 13 30 6 22 6 22 21 31 21 31 23 32 23 32 8 23 8 23 22 33 22 33 21 33 21 33 -3.8891 174.9905 178.0079 -1.6586 -17.5395 163.2367 -36.9725 85.817 -155.9707 -67.3835 118.3227 -179.1679 62.8146 -60.8544 68.1895 -117.8017 56.6156 175.8701 -66.4926 175.3062 -2.5729 69.0715 -53.5007 -172.2511 171.6202 -8.549 -58.3147 -175.8777 66.3275 178.5973 -1.6311 -61.7215 -179.3634 62.9786 -172.9618 8.2806 11.2883 -167.4694 170.8788 -9.9707 -13.8019 165.3486 165.0082 -12.6863 -10.2598 172.0456 5.6486 179.8914 -175.4787 -1.236 -1.8145 -175.6989 178.8822 4.9978 -7.7819 170.3143 177.6657 -4.2381 61.1724 -119.1871 -119.1864 60.4541 -0.8181 -178.5088 179.5832 1.8925 6.2203 -171.5509 -179.8326 2.3962 -169.7445 8.0904 8.0585 -174.1066 -0.9403 179.2213 179.4193 -0.4191 -179.301 0.7771 0.3495 -179.5723 -179.5344 0.1057 0.285 179.9251 179.6244 -0.1585 -0.4523 179.7648 -179.7298 0.348 0.0221 -179.9 -0.0844 179.8392 -179.7307 0.1929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 19125 LenP2D= 57915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.75D-05 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00484 0.00550 0.00938 0.00951 0.01009 0.01056 0.01071 0.01229 0.01410 0.01639 0.01713 0.01730 0.01885 0.01930 0.01937 0.01943 0.01962 0.01970 0.01999 0.02016 0.02032 0.02053 0.02079 0.02083 0.02110 0.02116 0.02119 0.02251 0.02293 0.02607 0.02789 0.03013 0.03318 0.04242 0.04968 0.09132 0.09914 0.09919 0.10048 0.10086 0.10285 0.10605 0.10611 0.10676 0.10726 0.10817 0.10877 0.14964 0.15475 0.15613 0.15745 0.15966 0.15990 0.15996 0.15999 0.16000 0.16001 0.16002 0.16003 0.16008 0.16022 0.16031 0.16108 0.16160 0.16236 0.16357 0.16504 0.16646 0.17902 0.22386 0.23026 0.23264 0.23594 0.24186 0.24399 0.24638 0.24756 0.24841 0.24917 0.24962 0.24982 0.25012 0.25036 0.25138 0.25271 0.25673 0.25906 0.27149 0.29009 0.30020 0.31398 0.33395 0.33495 0.33810 0.33813 0.33886 0.33930 0.34047 0.34111 0.34180 0.34289 0.34328 0.34381 0.34401 0.34412 0.34449 0.34567 0.34574 0.34647 0.34712 0.34725 0.34755 0.35075 0.35151 0.35412 0.35777 0.36376 0.37512 0.37801 0.38195 0.38519 0.38585 0.39129 0.40095 0.41118 0.41898 0.42073 0.42880 0.43583 0.44305 0.44909 0.45358 0.45786 0.46480 0.47070 0.48049 0.48892 0.49271 0.50056 0.52377 0.52996 0.54815 0.56889 0.62858 0.77202 0.84332 RFO step: Lambda=-1.18229932D-07. 1 2 3 0.00127610 0.00000121 0.00000000 0.00000116 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.66033 2.63949 2.64906 2.80029 2.64362 2.80055 2.65809 2.80326 2.63790 2.80041 2.65457 2.76957 2.41662 2.65362 2.76652 2.69961 2.71358 2.82074 2.68454 2.68108 2.67789 2.80033 2.59462 2.69957 2.77257 2.70546 2.66607 2.06411 2.66800 2.67441 2.06717 2.66993 2.67291 2.06628 2.06695 2.09053 2.08226 2.08017 2.08034 2.08661 2.09119 2.09043 2.08000 2.08305 2.08406 2.09021 2.07918 2.09224 2.07852 2.09276 2.09353 2.07805 2.09358 2.08310 2.04371 2.02124 2.01848 2.03185 2.04933 2.04717 2.04485 2.06476 2.17303 2.14121 1.99198 2.14984 2.16376 2.01484 2.10126 2.13062 2.08351 2.06645 1.98559 2.11057 2.18623 2.12726 2.04629 2.10860 2.05766 2.12960 2.09356 2.17291 2.10130 2.00897 2.14025 2.06692 2.07569 2.15469 2.08831 2.04018 2.03424 2.16062 2.08770 2.11669 2.09601 2.07023 2.01138 2.18404 2.08774 2.11022 2.10221 2.07071 2.08816 2.11699 2.07803 1.91925 1.91256 1.82886 1.95501 1.92159 1.92245 1.83117 1.92930 1.91862 1.92650 1.91668 1.93875 1.91768 1.83515 1.92179 1.92015 1.93366 1.93310 1.92748 1.91477 1.83335 1.93514 1.93247 1.91811 1.94067 1.83329 1.94443 1.91431 1.91514 1.91440 1.94342 1.83492 1.94368 1.91364 1.91315 1.91351 -0.08176 3.07807 -3.13449 0.04785 -1.27608 1.95299 -0.91052 1.24565 -2.97517 -1.29366 1.92671 3.13797 1.06116 -1.08536 1.14966 -2.04062 1.09671 -3.12080 -1.03777 2.06541 -1.15006 1.01271 -1.12545 3.09691 3.03779 -0.06574 -1.01942 -3.08884 1.12288 3.13010 -0.00353 -1.07208 3.14009 1.06910 -3.12971 -0.00800 0.04580 -3.11568 -3.08820 -0.03820 0.01716 3.06716 -3.12418 0.01997 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-0.00010 0.00008 0.00023 -0.00023 0.00003 -0.00009 0.00005 0.00004 0.00002 0.00001 -0.00002 -0.00034 0.00029 0.00005 -0.00016 0.00027 -0.00008 0.00001 0.00003 -0.00004 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00012 0.00026 0.00006 -0.00012 -0.00005 -0.00026 0.00000 -0.00008 0.00002 0.00003 0.00001 0.00002 0.00004 0.00000 -0.00013 0.00005 0.00017 -0.00015 0.00009 -0.00011 0.00016 0.00026 -0.00041 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00029 0.00028 -0.00042 -0.00053 0.00198 0.00161 -0.00031 -0.00020 -0.00034 -0.00030 -0.00018 0.00008 0.00008 0.00010 0.00146 0.00143 0.00017 0.00025 0.00001 0.00175 0.00228 -0.00260 -0.00292 -0.00295 0.00024 0.00033 -0.00025 -0.00024 -0.00023 0.00055 0.00057 -0.00058 -0.00056 -0.00058 0.00041 0.00042 0.00065 0.00066 -0.00055 -0.00018 -0.00080 -0.00043 -0.00148 -0.00127 -0.00122 -0.00101 -0.00015 -0.00027 -0.00017 -0.00028 0.00015 0.00017 -0.00021 -0.00019 0.00031 -0.00022 0.00043 -0.00010 -0.00031 -0.00032 -0.00020 -0.00021 -0.00020 0.00028 -0.00032 0.00016 -0.00016 0.00037 -0.00020 0.00033 0.00129 0.00082 0.00109 0.00062 0.00015 0.00007 0.00016 0.00008 -0.00003 -0.00005 -0.00003 -0.00005 -0.00015 -0.00012 -0.00006 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00004 0.00001 0.00006 0.00003 -0.00001 0.00002 -0.00004 -0.00001 2.66033 2.63942 2.64901 2.79998 2.64356 2.80054 2.65827 2.80338 2.63801 2.80063 2.65457 2.76958 2.41653 2.65361 2.76652 2.69960 2.71363 2.82086 2.68448 2.68114 2.67793 2.80030 2.59463 2.69949 2.77259 2.70545 2.66610 2.06412 2.66802 2.67439 2.06717 2.66995 2.67289 2.06628 2.06695 2.09053 2.08228 2.08019 2.08033 2.08662 2.09119 2.09043 2.08000 2.08305 2.08407 2.09006 2.07926 2.09225 2.07852 2.09275 2.09354 2.07805 2.09358 2.08312 2.04406 2.02121 2.01805 2.03196 2.04934 2.04713 2.04474 2.06475 2.17315 2.14124 1.99188 2.14992 2.16399 2.01461 2.10129 2.13052 2.08356 2.06649 1.98561 2.11057 2.18621 2.12692 2.04658 2.10865 2.05751 2.12987 2.09348 2.17293 2.10133 2.00893 2.14029 2.06689 2.07567 2.15474 2.08828 2.04016 2.03425 2.16061 2.08770 2.11671 2.09599 2.07023 2.01139 2.18403 2.08774 2.11024 2.10220 2.07071 2.08815 2.11700 2.07804 1.91937 1.91282 1.82892 1.95490 1.92154 1.92219 1.83117 1.92921 1.91864 1.92653 1.91669 1.93877 1.91772 1.83515 1.92166 1.92020 1.93383 1.93295 1.92757 1.91466 1.83351 1.93540 1.93205 1.91811 1.94068 1.83328 1.94442 1.91430 1.91515 1.91440 1.94341 1.83490 1.94368 1.91364 1.91316 1.91354 -0.08147 3.07835 -3.13492 0.04732 -1.27410 1.95461 -0.91082 1.24545 -2.97551 -1.29396 1.92653 3.13804 1.06124 -1.08526 1.15112 -2.03919 1.09688 -3.12055 -1.03775 2.06716 -1.14778 1.01010 -1.12837 3.09396 3.03803 -0.06541 -1.01967 -3.08908 1.12264 3.13066 -0.00296 -1.07266 3.13953 1.06851 -3.12930 -0.00758 0.04645 -3.11502 -3.08875 -0.03837 0.01636 3.06673 -3.12566 0.01871 0.05281 -3.08601 0.11202 -3.10773 -3.01124 0.05220 -0.09469 3.09734 3.13064 0.03948 -0.19853 3.01482 3.01906 -0.05077 0.91553 -2.25418 -2.26877 0.84471 0.02038 -3.11711 -3.07565 0.07004 0.12945 -3.08697 -3.06033 0.00644 3.09185 -0.05374 -0.05239 3.08521 0.02686 3.13199 -3.08648 0.01865 -3.12655 0.03942 -0.01201 -3.12923 3.09216 -0.03985 -0.01018 3.14099 -3.13746 -0.00337 -0.01989 3.11420 -3.13780 0.00230 0.01210 -3.13099 -0.00531 3.13774 3.12687 -0.01327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.006433 0.001276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.863849e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 11 12 13 13 14 16 17 17 18 19 20 20 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 13 11 24 12 25 14 26 15 27 19 28 16 21 29 10 11 16 12 14 15 17 18 15 18 19 20 30 22 21 31 23 23 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4078 1.3968 1.4018 1.4819 1.3989 1.482 1.4066 1.4834 1.3959 1.4819 1.4047 1.4656 1.2788 1.4042 1.464 1.4286 1.436 1.4927 1.4206 1.4188 1.4171 1.4819 1.373 1.4286 1.4672 1.4317 1.4108 1.0923 1.4118 1.4152 1.0939 1.4129 1.4144 1.0934 1.0938 1.1063 1.1019 1.1008 1.1009 1.1042 1.1066 1.1062 1.1007 1.1023 1.1028 1.1061 1.1003 1.1072 1.0999 1.1074 1.1079 1.0997 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 11 12 14 15 19 21 10 10 11 1 1 9 2 2 9 3 3 10 1 1 17 4 4 11 5 5 12 7 7 9 13 13 19 13 13 16 6 6 17 17 17 21 8 8 20 19 19 23 21 21 22 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 5 5 5 43 43 44 6 6 6 46 46 47 8 8 8 49 49 50 1 2 3 4 5 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 13 24 25 26 27 28 29 11 16 16 9 12 12 9 14 14 10 15 15 17 18 18 11 15 15 12 14 14 9 18 18 19 20 20 16 30 30 17 22 22 21 31 31 20 23 23 23 32 32 22 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 119.3527 117.0962 115.8083 115.6505 116.4167 117.4179 117.294 117.161 118.3019 124.5057 122.6825 114.1321 123.1767 123.9743 115.4419 120.3934 122.0753 119.3765 118.3989 113.7661 120.9265 125.2616 121.8827 117.2438 120.8137 117.8955 122.0172 119.952 124.4987 120.3957 115.1055 122.6271 118.4256 118.9282 123.4544 119.6514 116.8939 116.5536 123.7945 119.6165 121.2774 120.0926 118.6156 115.2435 125.1361 119.6188 120.9068 120.448 118.643 119.6429 121.2945 119.0626 109.9651 109.5815 104.7857 112.0141 110.0992 110.1484 104.9184 110.5406 109.9288 110.3803 109.8175 111.0822 109.8747 105.1461 110.1105 110.0167 110.7904 110.7582 110.4365 109.708 105.043 110.8752 110.7222 109.8997 111.1922 105.0398 111.4074 109.6816 109.7294 109.6869 111.35 105.1333 111.3646 109.6437 109.6156 109.636 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 13 13 10 10 24 24 11 11 11 25 25 12 12 12 26 26 14 14 14 27 27 15 15 15 28 28 19 19 19 29 29 21 21 21 11 11 16 16 10 10 16 16 10 10 11 11 1 1 9 9 2 2 9 9 3 3 10 10 1 1 18 18 1 1 17 17 4 4 11 11 7 7 9 9 13 13 20 20 13 13 19 19 6 6 17 17 17 17 31 31 8 8 20 20 19 19 32 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 13 13 11 11 24 24 24 12 12 25 25 25 14 14 26 26 26 15 15 27 27 27 19 19 28 28 28 21 21 29 29 29 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 9 12 17 18 9 14 34 35 36 10 15 37 38 39 11 15 40 41 42 12 14 43 44 45 17 22 46 47 48 20 23 49 50 51 1 12 1 12 2 14 2 14 7 18 7 18 3 15 3 15 4 15 4 15 5 14 5 14 19 20 19 20 16 30 16 30 5 12 5 12 13 30 13 30 6 22 6 22 21 31 21 31 23 32 23 32 8 23 8 23 22 33 22 33 21 33 21 -4.6845 176.3606 -179.5933 2.7418 -73.1138 111.8982 -52.1687 71.3706 -170.4647 -74.1215 110.3922 179.7924 60.8001 -62.1867 65.8709 -116.9191 62.8369 -178.8089 -59.4596 118.3391 -65.8936 58.0239 -64.4834 177.4399 174.0527 -3.7667 -58.4086 -176.9773 64.3361 179.3418 -0.2022 -61.4256 179.9137 61.2546 -179.3189 -0.4584 2.6241 -178.5154 -176.9409 -2.1886 0.9831 175.7354 -179.0022 1.1444 3.0957 -176.7578 6.4271 -178.0441 -172.5219 3.0068 -5.4338 177.4545 179.3844 2.2727 -11.3927 172.7492 172.9549 -2.9032 52.474 -129.1367 -129.9792 48.41 1.1789 -178.6137 -176.2037 4.0037 7.4262 -176.8915 -175.3323 0.3501 177.0758 -3.1263 -3.0642 176.7337 1.53 179.4455 -176.8515 1.064 -179.1365 2.2612 -0.6864 -179.2888 177.1762 -2.2763 -0.58 179.9675 -179.762 -0.191 -1.1395 178.4315 -179.7849 0.1314 0.6895 -179.3941 -0.3036 179.7782 179.1586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:29,28,24,26,25,27,23,22,20,18,21,17,16,19,13,9,11,10,14,12,15,7,8,6,2,4,3,5,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s2s9;s3s10;s1;s4s11;s5s12s14;s7s9;s13;s13s16;s6s17;s17;s8s20;s19;s21s22;s2;s3;s4;s5;s6;s8;s18;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2984170 0.0903417 0.0776373 -18.77369 -18.76317 -18.72620 -9.98053 -9.97424 -9.96903 -9.96855 -9.96794 -9.96442 -9.96362 -9.95527 -9.95095 -9.94992 -9.94493 -9.93301 -9.92902 -9.92582 -9.92363 -9.91639 -9.91546 -9.91504 -9.91420 -9.91010 -9.89927 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0.19405 0.19633 0.19712 0.20145 0.20430 0.20677 0.21113 0.21687 0.22042 0.22311 0.22455 0.22941 0.23283 0.23812 0.24263 0.25863 0.26090 0.26226 0.27105 0.27611 0.28142 0.28338 0.28652 0.28734 0.29389 0.29756 0.29910 0.30478 0.30753 0.31272 0.31491 0.31845 0.32330 0.32878 0.33341 0.33794 0.34712 0.35480 0.35772 0.36144 0.36342 0.37361 0.37599 0.38462 0.39115 0.39222 0.40033 0.40687 0.40864 0.41339 0.41941 0.42236 0.42619 0.43048 0.43976 0.44085 0.44657 0.45123 0.45535 0.46253 0.46660 0.48096 0.49493 0.50302 0.50592 0.50996 0.52396 0.53083 0.54452 0.54482 0.54976 0.56351 0.57367 0.59776 0.60847 0.61509 0.62115 0.62449 0.63462 0.64177 0.64584 0.65193 0.67778 0.69431 0.71612 0.72465 0.74308 0.74864 0.76184 0.76956 0.77560 0.78917 0.79457 0.80376 0.80838 0.82188 0.82912 0.84381 0.85063 0.85883 0.86035 0.86862 0.88680 0.88898 0.90016 0.91416 0.91994 0.92959 0.93754 0.94019 0.94659 0.96100 0.96411 0.96794 1.00638 1.01133 1.01804 1.02940 1.03679 1.05316 1.05549 1.05761 1.06700 1.07883 1.07927 1.08428 1.08857 1.09047 1.10220 1.10991 1.11557 1.12294 1.13923 1.14494 1.15070 1.16368 1.16915 1.17999 1.19227 1.19642 1.20291 1.21722 1.22569 1.23597 1.25067 1.26679 1.27549 1.28643 1.33645 1.35531 1.36511 1.38381 1.43532 1.48161 1.69012 1.75886 1.76956 1.77813 1.79001 1.84886 1.85717 1.86844 22.25363 22.38904 22.49126 22.51158 22.52087 22.53126 22.53899 22.55076 22.55870 22.57152 22.57275 22.59278 22.61117 22.62313 22.68684 22.70582 22.72476 22.72677 22.75128 22.80185 22.82802 41.52306 41.55211 41.56216 41.56702 41.58861 41.58972 41.60690 41.60915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82360 -18.79780 -18.79241 -18.79037 -18.78997 -18.77369 -18.76317 -18.72620 -9.98053 -9.97424 -9.96903 -9.96855 -9.96794 -9.96442 -9.96362 -9.95527 -9.95095 -9.94992 -9.94493 -9.93301 -9.92902 -9.92582 -9.92363 -9.91639 -9.91546 -9.91504 -9.91420 -9.91010 -9.89927 -1.02275 -0.99408 -0.98813 -0.98557 -0.98256 -0.95842 -0.95503 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0.22242 0.19237 -0.23214 -0.06776 0.09490 0.03396 0.10809 0.30942 -0.00899 0.13751 -0.17115 -0.18294 0.13330 -0.19014 0.00740 -0.10783 0.50313 -1.38900 0.08030 1.02820 -0.13812 0.86974 0.30528 -0.34652 -0.65179 -0.00441 -0.35704 0.20287 0.14658 -0.00396 -0.02097 -0.09699 -0.05696 -0.01076 -0.03425 -0.07663 0.07667 0.12629 0.00041 0.00132 -0.04275 0.03057 0.01916 0.10409 0.27322 0.21581 0.08452 0.07438 0.09957 0.01917 0.02246 0.10649 0.00704 0.30933 0.11516 0.11261 0.02531 -0.20180 -0.02835 0.07630 0.00186 -0.01347 -0.02790 -0.10635 -0.13646 -0.02317 0.00663 0.00684 0.01311 0.00028 0.00190 0.00165 0.01362 -0.01649 -0.00199 -0.00199 -0.01623 -0.01162 -0.00841 -0.00701 0.00069 -0.00494 0.04023 -0.00079 -0.00541 -0.02771 0.00653 -0.00121 -0.00074 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 3.4672 -2.9627 -1.9836 4.9733 -114.9817 -161.2738 -171.7464 -5.7931 2.1380 15.1755 34.3523 -11.9398 -22.4124 -5.7931 2.1380 15.1755 148.8019 25.2619 -43.5534 8.6158 -29.3467 0.1410 20.7560 -1.6817 -21.8871 20.1749 -10446.5872 -3307.0667 -1159.7562 214.4740 575.2953 -87.7488 185.5310 186.9838 120.4833 -2602.5718 -2341.3231 -770.2538 48.4699 -9.6555 19.3947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:29,28,24,26,25,27,23,22,20,18,21,17,16,19,13,9,11,10,14,12,15,7,8,6,2,4,3,5,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s2s9;s3s10;s1;s4s11;s5s12s14;s7s9;s13;s13s16;s6s17;s17;s8s20;s19;s21s22;s2;s3;s4;s5;s6;s8;s18;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2885486 0.0877625 0.0739058 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= 318 318 318 318 318 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 18926 LenP2D= 57047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.25D-05 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 317 317 317 317 317 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1412.94126667463 -1412.65480772073 0.286458953904 -1413.03353605917 -0.378728338439 -1413.23866160082 -0.205125541655 -1413.28722026420 -0.048558663374 -1413.31390395974 -0.026683695549 -1413.31651285678 -0.002608897036 -1413.31706591211 -0.000553055331 -1413.31710386075 -0.000037948639 -1413.31710580627 -0.000001945523 -1413.31710161699 0.000004189286 -1413.31723037554 -0.000128758553 -1413.31725178002 -0.000021404476 -1413.31725145688 0.000000323134 -1413.31725182126 -0.000000364380 -1413.31725182664 -0.000000005382 -1413.31725182733 -0.000000000688 -1413.31725182752 -0.000000000186 -1413.31725182751 0.000000000012 -1413.31725182755 -0.000000000049 -1413.31725183 20 1.408579569883e+03 -9.007549263020e+03 3.335447851549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36408394e+00 -1.16563533e+00 -7.80389652e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002920552 0.005202433 -0.000966365 -0.005590101 0.014720076 -0.006094574 -0.001560948 0.001034414 0.007222720 -0.002122107 0.003774171 0.005116816 -0.004303409 -0.009969003 0.003736060 -0.007987685 -0.001290049 -0.005478250 -0.023336556 0.062382252 -0.050096140 0.002020613 0.007545619 0.005583628 0.005507538 0.003939551 0.000562603 -0.006996539 -0.012005586 0.002367451 -0.007164970 -0.026512122 0.003148130 -0.011879619 0.010968700 0.003990533 0.016452340 -0.024429045 0.009050058 0.013161285 0.002820475 0.001861897 0.024795840 0.006956922 -0.004027191 0.029726380 -0.054661661 0.036888241 0.003308391 0.010210966 0.000713648 -0.008589759 0.019996261 -0.005801474 -0.002746038 0.003524694 0.004275355 -0.000481439 -0.001514067 -0.003739854 -0.006285377 0.007602613 0.003165613 -0.003990008 -0.006402538 -0.004636764 0.008307434 0.002537066 0.003564917 -0.016627526 0.009792622 -0.005689516 0.010825250 -0.005164944 0.008315900 -0.010064824 0.008425093 0.007802391 -0.000250353 -0.010898863 0.010714647 -0.014607328 0.001992283 -0.000997882 -0.003571915 0.012936631 0.007260269 0.002648494 -0.001972869 -0.001119015 0.000549175 0.000344104 0.000426797 0.001060092 -0.003563432 -0.002404206 0.004385336 -0.000909902 0.000514042 0.005045520 0.002467875 0.003936781 0.001333047 0.004649935 0.005761692 0.000417638 0.008350093 0.002498750 0.004505016 -0.007508567 -0.004736733 0.001659773 -0.002710785 -0.003142381 -0.004879649 -0.004824477 -0.007984411 -0.000694901 -0.007198116 -0.008138346 -0.007841174 0.000536488 -0.006149042 -0.001524737 0.001962345 -0.003820903 -0.007780795 -0.001019196 -0.003634000 -0.004093766 -0.001789051 0.000868901 -0.007825134 -0.002835681 0.000554306 0.006392660 -0.000729578 -0.005842223 0.002988375 -0.006687020 -0.004337048 0.004466348 -0.008268449 0.001110834 0.004750955 -0.007589605 0.003021207 0.008178138 -0.002334045 0.000682449 0.007390470 -0.001885032 -0.005880316 0.062382252 0.011394804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1413.35018814472 -1413.35019761187 -0.000009467148 -1413.35019961023 -0.000001998358 -1413.35019618769 0.000003422540 -1413.35019310985 0.000003077835 -1413.35019246904 0.000000640816 -1413.35019520270 -0.000002733660 -1413.35019898570 -0.000003782999 -1413.35018990578 0.000009079914 -1413.35018377771 0.000006128069 -1413.35036113088 -0.000177353164 -1413.35037607933 -0.000014948456 -1413.35037600968 0.000000069652 -1413.35037608903 -0.000000079351 -1413.35037609401 -0.000000004975 -1413.35037609466 -0.000000000656 -1413.35037609482 -0.000000000161 -1413.35037609497 -0.000000000143 -1413.35037609 18 1.406856380037e+03 -8.905686518087e+03 3.285586578641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832014 -18.804436 -18.799101 -18.778479 -18.778073 -18.773574 -18.772053 -18.726292 -9.991194 -9.982164 -9.978318 -9.977274 -9.972504 -9.968463 -9.968365 -9.963811 -9.962518 -9.962163 -9.957702 -9.936170 -9.932615 -9.931925 -9.930361 -9.928105 -9.924142 -9.923560 -9.922964 -9.919074 -9.907845 -1.020186 -0.980033 -0.975095 -0.969007 -0.956122 -0.943823 -0.935523 -0.918922 -0.797543 -0.782212 -0.743318 -0.711429 -0.701797 -0.691040 -0.685013 -0.659264 -0.639876 -0.635882 -0.629105 -0.621164 -0.613620 -0.589572 -0.569452 -0.559256 -0.538627 -0.520113 -0.501141 -0.496811 -0.479049 -0.476542 -0.468595 -0.459152 -0.446488 -0.443960 -0.432802 -0.426558 -0.423579 -0.421930 -0.419271 -0.414060 -0.405956 -0.402070 -0.397843 -0.395558 -0.386613 -0.384607 -0.380927 -0.379760 -0.376776 -0.374352 -0.370016 -0.367923 -0.359100 -0.355457 -0.343372 -0.342283 -0.333651 -0.326454 -0.317977 -0.312707 -0.299064 -0.296045 -0.293768 -0.292472 -0.286803 -0.273291 -0.256749 -0.248560 -0.234312 -0.233869 -0.225694 -0.218010 -0.214937 -0.199977 -0.188519 -0.186830 -0.181984 -0.088393 -0.060223 -0.042835 -0.032636 -0.020981 0.015127 0.027336 0.035360 0.040154 0.047436 0.061890 0.063639 0.071568 0.079705 0.084566 0.089992 0.102264 0.107905 0.120886 0.127875 0.131615 0.134453 0.136397 0.138833 0.140170 0.146112 0.152862 0.155620 0.160480 0.161044 0.162452 0.164081 0.167588 0.170715 0.174520 0.176104 0.180060 0.183137 0.186010 0.189458 0.195721 0.198694 0.199169 0.206587 0.209943 0.213464 0.215175 0.224054 0.224249 0.225731 0.231056 0.232855 0.238075 0.244471 0.255309 0.257837 0.265803 0.272085 0.272661 0.277547 0.279280 0.285425 0.286823 0.287588 0.293240 0.297403 0.303100 0.305452 0.309955 0.317386 0.327350 0.332442 0.335220 0.338841 0.339668 0.343750 0.349272 0.359325 0.362498 0.369482 0.375623 0.376501 0.382664 0.383590 0.388026 0.393210 0.398963 0.402762 0.414454 0.415126 0.418561 0.426604 0.432757 0.437399 0.442133 0.444415 0.460229 0.465475 0.473155 0.479809 0.484603 0.494297 0.504231 0.514305 0.519475 0.526482 0.532572 0.543390 0.551677 0.573665 0.580928 0.589611 0.592890 0.596494 0.613527 0.629110 0.633139 0.638433 0.639187 0.666879 0.690577 0.710519 0.717547 0.738853 0.758736 0.762072 0.767932 0.780611 0.790726 0.793443 0.798123 0.815091 0.822256 0.827841 0.843727 0.849722 0.859699 0.863012 0.874571 0.879582 0.889124 0.894941 0.903958 0.907955 0.916506 0.928451 0.934653 0.940941 0.947244 0.958609 0.969597 0.990846 1.005055 1.019807 1.020631 1.024597 1.034331 1.043804 1.045813 1.058625 1.066458 1.072486 1.078999 1.082269 1.089480 1.090739 1.101367 1.102843 1.125857 1.129692 1.133962 1.140662 1.159400 1.164267 1.167361 1.175240 1.180722 1.191267 1.198122 1.202088 1.206424 1.228824 1.231545 1.245128 1.273053 1.278737 1.323307 1.342148 1.361974 1.411824 1.468339 1.662057 1.731729 1.733284 1.751110 1.763017 1.791021 1.820784 1.833610 22.240742 22.383522 22.487346 22.500259 22.509073 22.531137 22.533041 22.535001 22.542447 22.553985 22.563566 22.578325 22.598911 22.617842 22.674974 22.688978 22.705890 22.708523 22.731207 22.779589 22.811415 41.511297 41.540846 41.550414 41.554859 41.569484 41.573632 41.593225 41.602456 29.114469 29.116291 29.116514 29.117398 29.117160 29.117246 29.117101 29.117297 15.954878 15.953582 15.955458 15.955924 15.956348 15.954709 15.955188 15.954099 15.954457 15.958229 15.958300 15.952853 15.958469 15.958482 15.958048 15.952171 15.958383 15.954441 15.954037 15.953150 15.951869 2.535517 2.535834 2.537443 2.399743 2.489090 2.583993 2.658389 2.621535 1.611366 1.690692 1.743613 1.747736 1.722655 1.793340 1.757988 1.652734 1.660969 1.647732 1.707632 1.622776 1.680149 1.706060 1.765914 1.586223 1.765353 1.842756 1.533067 1.660519 1.561944 1.631326 1.716411 1.416916 1.690548 1.744421 1.552727 1.430183 1.412101 1.289441 1.163678 1.528160 1.334146 1.421398 1.396067 1.368359 1.291597 1.302041 1.269307 1.265720 1.294459 1.494630 1.260668 1.349112 1.535974 1.112282 1.606961 2.161318 1.619609 1.355343 1.994144 1.591739 1.953547 1.959922 1.995090 1.930187 2.109320 1.703592 1.894642 1.651603 1.947700 2.261964 1.992428 2.221950 2.027651 2.021257 1.972957 2.046595 2.317684 1.912252 1.647234 1.638147 1.831918 1.907567 2.241722 1.936646 1.969626 1.948825 1.907003 1.753569 2.085243 1.950969 1.542231 1.415032 1.446710 1.985238 1.978451 1.553266 1.450097 1.357555 1.501654 1.570747 1.443544 1.355476 1.461200 1.934241 1.547783 1.474834 1.748614 1.534969 1.381831 1.135558 1.223249 1.608088 1.426208 1.198967 1.330102 1.588106 1.635161 1.672171 1.416128 1.563323 1.904722 1.566455 1.559475 1.978788 1.333869 1.620741 1.408658 1.443084 1.430784 1.572740 2.035117 1.797292 1.438523 1.730952 1.623241 1.520473 1.577655 1.946626 1.772194 1.770641 1.669581 1.994918 1.502535 2.031225 1.533683 1.807325 1.971615 1.872656 1.977789 2.029868 1.764036 2.401177 1.562640 2.029558 1.714358 1.972915 1.744118 1.854595 2.023610 2.018111 2.364510 2.013833 2.038355 2.021158 1.817964 2.090466 1.848970 2.069903 2.167746 2.042710 1.924370 1.916899 1.860522 2.373819 1.850056 2.110540 2.004681 1.879954 1.846598 1.961155 1.837278 2.104705 1.808870 2.355556 2.081821 1.930640 2.507221 3.281623 3.014520 2.532442 3.070872 2.057522 2.101943 2.352106 2.237354 2.394584 2.137444 2.244343 2.440160 2.525881 2.602118 2.536636 2.521409 2.524315 2.628524 2.617223 2.557245 2.555815 2.708494 2.588157 2.629756 2.669975 2.751168 2.679108 2.483507 2.743401 2.592625 2.750948 2.658201 2.952900 2.742326 2.950311 2.755792 2.780634 2.756127 2.762838 2.652536 2.809782 2.765084 2.812013 2.779744 2.673913 2.752257 2.561927 2.792407 2.754190 2.634648 2.695014 2.780046 2.824180 2.761410 2.795177 2.632506 2.800518 2.702445 2.828680 2.808084 2.863830 2.880087 2.736248 2.864628 2.773324 2.763757 2.885016 2.763862 2.832243 2.895787 2.885440 2.927675 2.927283 2.857992 2.908475 2.997643 3.047687 3.081261 2.894347 3.191375 2.992364 5.238252 5.410650 5.382830 5.376642 5.395996 5.457344 5.465715 5.488608 57.408796 57.407780 57.406064 57.392685 57.390421 57.402154 57.399382 57.392445 57.391588 57.394042 57.405194 57.410727 57.409821 57.401251 57.400008 57.399181 57.396938 57.401511 57.389521 57.382809 57.387742 105.845803 105.843239 105.842198 105.842733 105.839384 105.840975 105.839973 105.840873 1.406856380037D+03 PT33337.300S Fri Feb 9 17:20:24 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13230 0.85930 0.94962 0.89976 1.02479 1.19941 1.23038 0.17942 0.35502 0.42165 1.13222 0.85944 0.93850 0.88624 1.18945 0.98016 1.29943 0.36976 0.13732 0.46404 1.13229 0.85941 0.94270 0.90143 1.24830 1.07578 1.12240 0.34908 0.24361 0.36468 1.13228 0.85943 0.93784 0.91160 0.98635 1.35813 1.10672 0.19204 0.44975 0.34806 1.13228 0.85936 0.94678 0.88263 1.04672 1.13194 1.27505 0.17963 0.31011 0.43595 1.13227 0.85938 0.94023 0.90401 1.16379 1.11513 1.17390 0.37175 0.27293 0.34023 1.13239 0.85927 0.96545 0.84631 1.31312 1.07050 1.04028 0.41829 0.26179 0.32740 1.13229 0.85938 0.94387 0.89285 1.01393 1.19629 1.23910 0.17039 0.39702 0.41516 1.17416 0.81384 0.73545 0.45607 0.90332 0.89678 0.87496 -0.18380 -0.13804 0.17920 1.17431 0.81368 0.76448 0.35185 0.75040 0.95097 0.87578 0.04592 0.01984 0.17816 1.17433 0.81376 0.76674 0.32642 0.90755 0.81517 0.84440 0.03139 0.02448 0.19607 1.17422 0.81388 0.75256 0.32641 0.89812 0.82736 0.87504 0.09142 0.08569 0.19743 1.17442 0.81370 0.77788 0.32042 0.87391 0.86013 0.81034 -0.11872 -0.00041 0.16669 1.17425 0.81390 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0.79575 0.15496 0.19814 0.11539 1.17435 0.81420 0.75462 0.68209 0.68386 0.99141 0.96672 0.05374 0.19195 0.19366 1.17432 0.81427 0.75134 0.68362 0.97027 0.80704 0.87435 0.21578 0.10848 0.14398 1.17432 0.81428 0.75143 0.68053 0.71032 0.97427 0.96862 0.06349 0.20897 0.19333 0.50771 0.21877 0.51067 0.20955 0.51796 0.23760 0.51775 0.23543 0.51809 0.25960 0.50401 0.21455 0.51829 0.26351 0.51793 0.25806 0.51023 0.18822 0.52020 0.27003 0.51986 0.27369 0.51784 0.25448 0.50976 0.21939 0.52008 0.26226 0.51074 0.23197 0.51719 0.25672 0.51621 0.25421 0.51367 0.24098 0.51729 0.26164 0.51703 0.26036 0.51360 0.24055 0.51739 0.26170 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.251637 -0.256569 -0.239668 -0.282188 -0.200453 -0.273624 -0.234788 -0.260285 0.288050 0.074602 0.099675 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0.40276 0.41445 0.41513 0.41856 0.42660 0.43276 0.43740 0.44213 0.44442 0.46023 0.46547 0.47316 0.47981 0.48460 0.49430 0.50423 0.51431 0.51947 0.52648 0.53257 0.54339 0.55168 0.57367 0.58093 0.58961 0.59289 0.59649 0.61353 0.62911 0.63314 0.63843 0.63919 0.66688 0.69058 0.71052 0.71755 0.73885 0.75874 0.76207 0.76793 0.78061 0.79073 0.79344 0.79812 0.81509 0.82226 0.82784 0.84373 0.84972 0.85970 0.86301 0.87457 0.87958 0.88912 0.89494 0.90396 0.90795 0.91651 0.92845 0.93465 0.94094 0.94724 0.95861 0.96960 0.99085 1.00505 1.01981 1.02063 1.02460 1.03433 1.04380 1.04581 1.05863 1.06646 1.07249 1.07900 1.08227 1.08948 1.09074 1.10137 1.10284 1.12586 1.12969 1.13396 1.14066 1.15940 1.16427 1.16736 1.17524 1.18072 1.19127 1.19812 1.20209 1.20642 1.22882 1.23155 1.24513 1.27305 1.27874 1.32331 1.34215 1.36197 1.41182 1.46834 1.66206 1.73173 1.73328 1.75111 1.76302 1.79102 1.82078 1.83361 22.24074 22.38352 22.48735 22.50026 22.50907 22.53114 22.53304 22.53500 22.54245 22.55398 22.56357 22.57833 22.59891 22.61784 22.67497 22.68898 22.70589 22.70852 22.73121 22.77959 22.81142 41.51130 41.54085 41.55041 41.55486 41.56948 41.57363 41.59323 41.60246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13231 0.85932 0.94914 0.90330 1.00679 1.20386 1.23247 0.17800 0.34656 0.42610 1.13229 0.85945 0.93750 0.91289 1.27975 0.99176 1.16514 0.42393 0.18020 0.40136 1.13232 0.85942 0.94271 0.90712 1.27360 1.04207 1.11407 0.37691 0.22705 0.37606 1.13231 0.85944 0.93874 0.91389 0.98801 1.35744 1.08596 0.21976 0.45897 0.33465 1.13231 0.85943 0.94207 0.90420 1.17584 1.13370 1.12269 0.30605 0.34505 0.33199 1.13232 0.85936 0.94293 0.91060 1.16019 1.07726 1.19307 0.37538 0.25155 0.36831 1.13252 0.85917 0.97182 0.87158 1.31937 1.04179 1.00664 0.44129 0.24565 0.36941 1.13233 0.85936 0.94548 0.90225 0.99278 1.17963 1.25663 0.17044 0.39045 0.43554 1.17427 0.81378 0.74100 0.49821 0.90893 0.88809 0.83471 -0.18177 -0.24334 0.22721 1.17437 0.81369 0.76304 0.38748 0.74146 0.94587 0.86323 0.04844 0.00889 0.20576 1.17439 0.81379 0.75905 0.39027 0.90388 0.81091 0.82615 0.05187 0.03095 0.20064 1.17431 0.81386 0.75546 0.35832 0.91046 0.81292 0.84585 0.09480 0.08292 0.18978 1.17446 0.81374 0.77581 0.35634 0.86154 0.85619 0.80338 -0.11546 0.00762 0.18490 1.17437 0.81384 0.75707 0.38164 0.76871 0.93071 0.85367 -0.00781 0.06003 0.21176 1.17440 0.81384 0.76212 0.39070 0.88956 0.82160 0.83380 0.00845 0.01456 0.21927 1.17452 0.81385 0.78121 0.30823 0.91699 0.85276 0.73641 0.03339 0.08051 0.16570 1.17427 0.81384 0.74669 0.45775 0.89376 0.88982 0.84683 -0.08792 -0.09803 0.11583 1.17430 0.81396 0.74554 0.56359 0.92066 0.90706 0.81926 0.12740 0.13625 0.24647 1.17442 0.81380 0.76744 0.37095 0.87178 0.84749 0.81744 0.04366 -0.00233 0.12199 1.17433 0.81394 0.74848 0.58526 0.90164 0.90755 0.81856 0.12739 0.22261 0.21198 1.17443 0.81399 0.77151 0.31690 0.88321 0.84464 0.81347 -0.10200 0.00810 0.14765 1.17430 0.81405 0.74392 0.54497 0.89693 0.90647 0.83553 0.02786 0.17286 0.23162 1.17432 0.81406 0.74503 0.55631 0.93594 0.87587 0.82150 0.14887 0.08763 0.20883 1.17439 0.81428 0.74960 0.69434 0.99842 0.77270 0.85022 0.21195 0.10501 0.14423 1.17437 0.81425 0.74542 0.71504 0.92179 0.85977 0.84513 0.16815 0.15040 0.15053 1.17439 0.81429 0.74839 0.69460 0.89855 0.97619 0.74785 0.16924 0.19479 0.10188 1.17438 0.81429 0.74876 0.69483 0.86596 0.98707 0.77105 0.15099 0.20605 0.10741 1.17435 0.81431 0.74815 0.69055 0.95537 0.78508 0.89447 0.21672 0.10574 0.15925 1.17435 0.81431 0.74832 0.68775 0.70053 0.96954 0.96532 0.06374 0.21644 0.19581 0.50759 0.21898 0.50984 0.20960 0.51541 0.24391 0.51499 0.24077 0.51302 0.27607 0.50480 0.21845 0.51449 0.26058 0.51445 0.25932 0.50940 0.20570 0.51281 0.26724 0.51288 0.26631 0.51449 0.26123 0.50718 0.22331 0.50808 0.23055 0.51252 0.26322 0.51436 0.25787 0.51119 0.26023 0.51276 0.24094 0.51168 0.26744 0.51163 0.26800 0.51263 0.23900 0.51176 0.26845 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.237843 -0.284268 -0.251328 -0.289172 -0.253335 -0.270975 -0.259250 -0.264882 0.338898 0.047777 0.038106 -0.038684 0.281471 0.056014 0.071704 0.136418 0.247176 -0.454491 0.173375 -0.511751 0.328104 -0.348501 -0.368352 -0.515132 -0.544860 -0.520161 -0.520802 -0.543994 -0.536114 0.273424 0.280555 0.240675 0.244236 0.210918 0.276746 0.224925 0.226228 0.284900 0.219952 0.220808 0.224282 0.269502 0.261364 0.224266 0.227773 0.228580 0.246297 0.220885 0.220369 0.248376 0.219794 0.00000 1.82759294e+00 -1.69218099e+00 -1.56423539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6453 -4.3011 -0.3976 6.3432 -114.9200 -165.9739 -166.1800 -9.2048 -4.6213 14.8285 34.1046 -16.9492 -17.1554 -9.2048 -4.6213 14.8285 217.5762 -27.5491 -12.3386 25.7399 1.9407 19.4718 -7.6415 -8.5814 -4.3060 21.6293 -10728.5795 -3609.9795 -1015.4113 84.5863 458.9722 -128.3517 156.6218 75.6979 24.7806 -2741.7122 -2340.4049 -761.4298 43.2526 -96.3756 35.2387 0 -1413.3503761 8.999E-9 2.167E-5 25.3559476,-12.6013365,-12.754611,-6.8435092,-3.4358299,11.0246306 C01 [X(C21H22O8)] 1.8275929 -1.692181 -0.1564235 @ 0.000016354 0.000003942 -0.000015551 -0.000030930 0.000048639 0.000060504 0.000009239 0.000020392 -0.000010247 -0.000048956 0.000045945 0.000070624 0.000073528 -0.000059123 -0.000011463 -0.000005382 -0.000002140 -0.000008211 -0.000004716 -0.000022015 0.000009713 0.000000270 -0.000003939 0.000016238 0.000015241 -0.000016733 -0.000007289 -0.000012147 0.000012957 0.000014312 -0.000005700 -0.000015271 -0.000024507 -0.000005056 -0.000011105 -0.000005452 -0.000012232 -0.000021584 0.000012573 0.000052814 -0.000042654 0.000004647 0.000010957 0.000048560 -0.000068138 0.000029644 0.000025989 -0.000007118 -0.000008205 -0.000000174 0.000004751 -0.000022793 0.000017886 0.000009074 0.000000390 0.000003475 0.000004768 0.000016908 0.000002463 0.000004913 -0.000012460 0.000007457 -0.000003848 0.000012419 0.000004093 0.000004750 -0.000003058 -0.000008415 -0.000001550 -0.000000152 -0.000083339 -0.000053822 -0.000010824 -0.000006812 -0.000001796 0.000017343 -0.000023859 -0.000052755 0.000016689 0.000032843 0.000055768 -0.000002167 0.000002993 0.000001463 0.000001452 0.000006195 -0.000006770 0.000006981 -0.000003051 0.000004167 -0.000003159 0.000001200 -0.000001436 0.000000790 0.000004633 0.000000985 -0.000000968 0.000001924 0.000000731 -0.000004551 0.000007329 0.000008573 -0.000004943 0.000024229 0.000007739 0.000016151 0.000016853 -0.000000120 0.000001165 0.000003364 -0.000005012 0.000004294 0.000008425 -0.000000481 0.000002369 0.000001001 -0.000003268 -0.000005504 -0.000002326 -0.000000363 -0.000000825 0.000004131 -0.000003303 -0.000006895 0.000000372 0.000010593 -0.000013699 -0.000023402 0.000008982 -0.000031499 -0.000012804 -0.000037204 -0.000049327 -0.000007320 0.000006998 0.000002192 0.000000991 -0.000001602 0.000002450 0.000002284 -0.000001957 0.000002755 0.000003515 -0.000001746 -0.000000912 0.000001632 0.000004267 -0.000003000 0.000001408 0.000003398 -0.000002336 -0.000001053 0.000004479 380.2198999999997 AuxInfo=1/0/N:29,28,24,26,25,27,23,22,20,18,21,17,16,19,13,9,11,10,14,12,15,7,8,6,2,4,3,5,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s2s9;s3s10;s1;s4s11;s5s12s14;s7s9;s13;s13s16;s6s17;s17;s8s20;s19;s21s22;s2;s3;s4;s5;s6;s8;s18;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000251112 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H22O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 380.2198999999997 0 1 AuxInfo=1/0/N:29,28,24,26,25,27,23,22,20,18,21,17,16,19,13,9,11,10,14,12,15,7,8,6,2,4,3,5,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s2s9;s3s10;s1;s4s11;s5s12s14;s7s9;s13;s13s16;s6s17;s17;s8s20;s19;s21s22;s2;s3;s4;s5;s6;s8;s18;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8296.inp" -scrdir="/scratch/" chk=000251112-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251112 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000090 0.000024 0.024839 0.006294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.149666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2799.8931385152 334 784 334 106 106 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 51 51 51 1.00e+00 60 F C21H22O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2198999999997 AuxInfo=1/0/N:29,28,24,26,25,27,23,22,20,18,21,17,16,19,13,9,11,10,14,12,15,7,8,6,2,4,3,5,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s2s9;s3s10;s1;s4s11;s5s12s14;s7s9;s13;s13s16;s6s17;s17;s8s20;s19;s21s22;s2;s3;s4;s5;s6;s8;s18;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2885486 0.0877625 0.0739058 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= 23871 NPrTT= 122940 LenC2= 18926 LenP2D= 57047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.25D-05 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 317 317 317 317 317 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1412.97333244117 -1412.26260606232 0.710726378858 -1413.03582998375 -0.773223921435 -1413.32285690130 -0.287026917550 -1413.33512215099 -0.012265249686 -1413.34909021835 -0.013968067364 -1413.35000672541 -0.000916507063 -1413.35014683473 -0.000140109320 -1413.35016157800 -0.000014743264 -1413.35017770469 -0.000016126691 -1413.35019026635 -0.000012561661 -1413.35020067673 -0.000010410384 -1413.35020284301 -0.000002166275 -1413.35036600367 -0.000163160666 -1413.35038595924 -0.000019955565 -1413.35038530948 0.000000649759 -1413.35038606679 -0.000000757313 -1413.35038607150 -0.000000004705 -1413.35038607181 -0.000000000312 -1413.35038607202 -0.000000000214 -1413.35038607196 0.000000000065 -1413.35038607 21 1.406856315493e+03 -8.905686323949e+03 3.285586483869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 402653184 MDV= 402423835 LenX= 402423835 LenY= 402311838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652336 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 8.28D+02 1.04D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 4.58D+02 2.44D+00. 153 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 1.89D+00 7.99D-02. 153 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 9.59D-04 1.82D-03. 114 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 1.39D-07 2.25D-05. 16 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 1.59D-11 2.20D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 4.93D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 745 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.032 1.478 293.824 10.403 0.051 164.950 649.160 28.021 645.122 30.532 27.665 289.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11997S Fri Feb 9 19:38:14 2018 -18.83201 -18.80444 -18.79910 -18.77848 -18.77807 -18.77358 -18.77205 -18.72629 -9.99120 -9.98216 -9.97832 -9.97727 -9.97251 -9.96846 -9.96837 -9.96381 -9.96252 -9.96216 -9.95770 -9.93617 -9.93261 -9.93192 -9.93036 -9.92811 -9.92414 -9.92356 -9.92297 -9.91908 -9.90785 -1.02019 -0.98003 -0.97509 -0.96901 -0.95612 -0.94382 -0.93552 -0.91892 -0.79755 -0.78221 -0.74332 -0.71143 -0.70180 -0.69104 -0.68501 -0.65926 -0.63988 -0.63588 -0.62911 -0.62116 -0.61362 -0.58957 -0.56945 -0.55926 -0.53863 -0.52011 -0.50114 -0.49681 -0.47905 -0.47654 -0.46860 -0.45915 -0.44649 -0.44396 -0.43280 -0.42656 -0.42358 -0.42193 -0.41927 -0.41406 -0.40596 -0.40207 -0.39784 -0.39556 -0.38661 -0.38461 -0.38093 -0.37976 -0.37678 -0.37435 -0.37002 -0.36792 -0.35910 -0.35546 -0.34337 -0.34228 -0.33365 -0.32646 -0.31798 -0.31271 -0.29906 -0.29605 -0.29377 -0.29247 -0.28680 -0.27329 -0.25675 -0.24856 -0.23431 -0.23387 -0.22570 -0.21801 -0.21494 -0.19998 -0.18852 -0.18683 -0.18198 -0.08839 -0.06022 -0.04284 -0.03264 -0.02098 0.01513 0.02734 0.03536 0.04015 0.04744 0.06189 0.06364 0.07157 0.07970 0.08456 0.08999 0.10226 0.10790 0.12089 0.12788 0.13162 0.13445 0.13640 0.13883 0.14017 0.14611 0.15286 0.15562 0.16048 0.16104 0.16245 0.16408 0.16759 0.17072 0.17452 0.17610 0.18006 0.18314 0.18601 0.18946 0.19572 0.19869 0.19917 0.20659 0.20994 0.21346 0.21517 0.22406 0.22425 0.22573 0.23106 0.23285 0.23808 0.24447 0.25531 0.25783 0.26580 0.27208 0.27266 0.27754 0.27928 0.28542 0.28682 0.28759 0.29324 0.29740 0.30310 0.30545 0.30995 0.31738 0.32735 0.33244 0.33522 0.33884 0.33966 0.34375 0.34927 0.35932 0.36250 0.36947 0.37562 0.37650 0.38266 0.38359 0.38802 0.39321 0.39896 0.40277 0.41445 0.41513 0.41856 0.42661 0.43276 0.43739 0.44214 0.44441 0.46023 0.46548 0.47316 0.47981 0.48460 0.49430 0.50423 0.51430 0.51948 0.52647 0.53257 0.54340 0.55168 0.57367 0.58093 0.58961 0.59290 0.59650 0.61353 0.62912 0.63314 0.63843 0.63919 0.66688 0.69059 0.71052 0.71755 0.73885 0.75873 0.76207 0.76793 0.78061 0.79073 0.79345 0.79813 0.81509 0.82226 0.82784 0.84373 0.84972 0.85970 0.86301 0.87457 0.87959 0.88912 0.89494 0.90396 0.90796 0.91651 0.92845 0.93465 0.94094 0.94725 0.95861 0.96960 0.99084 1.00506 1.01980 1.02063 1.02459 1.03433 1.04381 1.04581 1.05862 1.06645 1.07248 1.07899 1.08226 1.08947 1.09074 1.10136 1.10284 1.12585 1.12969 1.13396 1.14067 1.15940 1.16426 1.16736 1.17524 1.18072 1.19126 1.19812 1.20209 1.20643 1.22884 1.23155 1.24512 1.27306 1.27873 1.32330 1.34214 1.36197 1.41182 1.46834 1.66205 1.73173 1.73328 1.75111 1.76302 1.79102 1.82079 1.83362 22.24074 22.38352 22.48735 22.50026 22.50907 22.53114 22.53304 22.53500 22.54245 22.55398 22.56356 22.57833 22.59891 22.61784 22.67497 22.68898 22.70589 22.70852 22.73121 22.77959 22.81141 41.51130 41.54085 41.55041 41.55486 41.56948 41.57363 41.59322 41.60245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.237841 -0.284260 -0.251333 -0.289182 -0.253343 -0.270974 -0.259246 -0.264885 0.338898 0.047772 0.038078 -0.038689 0.281447 0.055994 0.071770 0.136421 0.247142 -0.454493 0.173357 -0.511734 0.328139 -0.348458 -0.368402 -0.515111 -0.544841 -0.520143 -0.520821 -0.543995 -0.536121 0.273432 0.280554 0.240679 0.244245 0.210915 0.276742 0.224919 0.226225 0.284899 0.219952 0.220798 0.224280 0.269497 0.261368 0.224265 0.227778 0.228583 0.246293 0.220886 0.220372 0.248377 0.219794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.237841 -0.284260 -0.251333 -0.289182 -0.253343 -0.270974 -0.259246 -0.264885 0.338898 0.047772 0.038078 -0.038689 0.281447 0.055994 0.071770 0.136421 0.247142 -0.181061 0.173357 -0.231180 0.328139 -0.107779 -0.124157 0.197466 0.186234 0.194432 0.192589 0.151768 0.152422 0.00000 -1.84403808e+00 -1.67759866e+00 1.14594070e-01 4.07032349e+02 1.47773072e+00 2.93824117e+02 1.04028179e+01 5.06629486e-02 1.64949997e+02 0.0003 0.0005 0.0008 1.4571 3.9791 9.3484 23.0434 24.8327 46.7267 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0123 24.7499 46.7095 50.7150 63.3931 69.8014 80.5940 84.4270 86.9035 95.0094 97.5336 113.4299 122.2826 135.7669 148.4848 153.3626 160.9490 165.4417 173.0157 176.6032 179.8650 195.7349 210.6424 215.8694 229.9231 252.5956 257.3405 272.2006 284.5507 301.7658 314.2820 320.2019 325.2381 335.5377 360.7337 372.1197 384.0095 411.6948 415.1683 451.9725 469.3725 505.4012 515.9994 520.0494 526.8935 555.2317 566.7860 610.5310 629.1425 656.2418 671.3408 703.3635 712.0430 730.8780 742.4574 749.3789 797.2996 797.4728 801.1896 846.5955 855.0802 874.3069 893.1741 896.9961 908.9305 914.1409 923.2151 965.5088 981.7206 988.9960 1014.3570 1037.0150 1075.5666 1095.8949 1105.4361 1109.7148 1111.4167 1112.1727 1113.4457 1118.5827 1134.6014 1152.7271 1155.5069 1156.2053 1157.4914 1158.1152 1160.5735 1186.5919 1195.6920 1218.7722 1253.4516 1255.7297 1281.4090 1290.7501 1317.7144 1346.9984 1370.3236 1381.3284 1396.6833 1419.5124 1425.4916 1429.2006 1434.8867 1437.5933 1439.4538 1449.2032 1452.8459 1458.2572 1462.2309 1464.6142 1466.6851 1468.9617 1469.4733 1474.5538 1480.3128 1484.6134 1485.5822 1487.1649 1488.3872 1533.6859 1549.4047 1566.8367 1580.8005 1620.9613 1629.7807 2956.3258 2960.9413 2971.0445 2978.0419 2980.8839 2981.6929 3043.0560 3049.9536 3074.9535 3087.1069 3089.4793 3091.2904 3118.3638 3123.8218 3124.5203 3126.5546 3127.8021 3128.9655 3153.8171 3167.4494 3174.0034 3185.7134 4.7387 5.3412 4.4492 4.1374 3.9991 3.0299 3.5874 3.0968 3.3625 3.3761 3.1462 1.9608 2.8908 4.0949 4.2135 1.5389 1.2784 1.2534 1.7772 2.9338 1.6309 4.5169 3.9591 2.9748 1.2227 4.6762 1.2083 5.2220 6.3466 6.5065 4.2322 6.2237 7.3730 5.9750 6.2989 7.1061 4.9506 7.8495 8.6403 4.6770 5.9987 6.0933 6.5375 4.8171 5.5286 7.8852 4.7713 5.4901 6.6696 5.4600 6.1830 6.1383 8.2223 6.8003 4.1864 4.3319 3.2704 2.1184 7.0911 6.3968 7.5457 1.6312 8.8427 1.7312 2.5346 1.8677 8.3530 9.8032 8.2069 7.2458 4.8994 4.2378 7.2670 4.4016 1.2593 1.2365 1.2591 1.3340 1.2594 1.2425 1.5836 1.4937 1.3688 1.3479 1.4458 1.5438 1.4133 2.5758 2.5841 2.3770 2.5331 2.0513 2.9258 4.2381 5.7270 9.5413 3.5497 10.0807 1.9800 2.3845 1.2608 1.3707 1.2664 1.3690 1.2296 1.2005 1.5376 1.0740 1.1231 1.0536 1.0536 1.0877 1.1386 1.0745 1.0569 1.1001 1.0671 1.8877 1.0569 7.9010 9.8715 10.0800 7.4178 7.2583 7.8919 1.0333 1.0327 1.0305 1.0310 1.0314 1.0315 1.1039 1.1041 1.1042 1.1023 1.1010 1.1024 1.1029 1.1039 1.0996 1.0990 1.1047 1.1040 1.0870 1.0924 1.0955 1.0925 0.0015 0.0019 0.0057 0.0063 0.0095 0.0087 0.0137 0.0130 0.0150 0.0180 0.0176 0.0149 0.0255 0.0445 0.0547 0.0213 0.0195 0.0202 0.0313 0.0539 0.0311 0.1020 0.1035 0.0817 0.0381 0.1758 0.0471 0.2280 0.3028 0.3491 0.2463 0.3760 0.4595 0.3963 0.4829 0.5798 0.4301 0.7839 0.8775 0.5629 0.7786 0.9170 1.0256 0.7676 0.9043 1.4322 0.9031 1.2057 1.5554 1.3854 1.6419 1.7892 2.4562 2.1403 1.3597 1.4333 1.2249 0.7938 2.6819 2.7012 3.2506 0.7347 4.1563 0.8207 1.2338 0.9196 4.1947 5.3843 4.6602 4.1757 2.9701 2.6851 4.9531 3.1146 0.9067 0.8972 0.9163 0.9722 0.9199 0.9159 1.2011 1.1694 1.0768 1.0616 1.1413 1.2200 1.1216 2.1368 2.1767 2.0803 2.3449 1.9058 2.8306 4.1602 5.8589 10.1998 3.9273 11.3328 2.2757 2.8309 1.5094 1.6495 1.5362 1.6670 1.5011 1.4855 1.9121 1.3456 1.4149 1.3316 1.3354 1.3829 1.4486 1.3765 1.3646 1.4287 1.3875 2.4598 1.3795 10.9498 13.9625 14.5801 10.9214 11.2364 12.3507 5.3206 5.3341 5.3596 5.3871 5.3997 5.4033 6.0227 6.0515 6.1513 6.1894 6.1919 6.2068 6.3190 6.3468 6.3251 6.3295 6.3675 6.3681 6.3702 6.4571 6.5026 6.5328 0.3143 2.0195 1.1610 4.1785 1.1048 7.0063 3.1997 1.2891 3.4150 3.4476 9.9134 3.9434 4.0532 5.7122 0.2229 0.8964 0.1205 0.3035 1.1877 6.6832 5.6697 4.2847 1.9348 3.1774 0.6107 4.4761 0.7895 15.1302 2.1056 7.0636 6.8099 9.6725 1.7758 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