Gaussian 09 GINC-KIMIK2067 CBGUSER 000264424 EM64L-G09RevD.01 26-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 316.2668999999998 0 1 AuxInfo=1/0/N:26,20,17,18,19,13,15,9,11,8,10,14,24,25,21,22,2,23,7,16,3,4,5,6,12,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s4;s5;s7;s1s6;s8s11;s6;s7;s12;s9;s10;s14s17;s15s18;s16;s16;;s21s23;s22s23;s23;s2;s2;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9872.inp" -scrdir="/scratch/" chk=000264424.chk nprocshared=4 mem=3GB #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 000264424 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 23 24 25 26 26 26 12 3 4 27 28 5 8 6 9 7 10 12 14 11 15 13 29 17 30 18 31 13 32 16 33 19 34 20 35 21 22 19 36 20 37 38 39 24 40 25 41 24 25 26 42 43 44 45 46 1.2159 1.5092 1.5063 1.1132 1.113 1.4385 1.3777 1.4041 1.4072 1.4206 1.4319 1.499 1.4043 1.4304 1.4327 1.4218 1.0977 1.3935 1.0905 1.3718 1.0914 1.3722 1.088 1.4897 1.0895 1.3937 1.0908 1.3716 1.0889 1.4024 1.4065 1.4013 1.0898 1.4254 1.0882 1.088 1.0884 1.3951 1.0923 1.3927 1.0945 1.4048 1.4064 1.4926 1.0881 1.0883 1.1006 1.1001 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 27 2 2 5 2 2 6 3 3 7 4 4 12 5 5 11 3 3 13 4 4 17 5 5 18 7 7 13 1 1 6 8 8 11 6 6 19 7 7 20 12 12 21 9 9 19 10 10 20 14 14 17 15 15 18 16 16 24 16 16 25 24 24 25 21 21 23 22 22 23 23 23 23 44 44 45 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 27 28 27 28 28 5 8 8 6 9 9 7 10 10 12 14 14 11 15 15 13 29 29 17 30 30 18 31 31 13 32 32 6 16 16 11 33 33 19 34 34 20 35 35 21 22 22 19 36 36 20 37 37 17 38 38 18 39 39 24 40 40 25 41 41 25 26 26 23 42 42 23 43 43 44 45 46 45 46 46 110.604 111.2563 108.9095 109.687 111.7748 104.4672 120.8715 119.0483 120.0799 121.9899 118.9665 119.0428 118.7555 122.7554 118.489 121.5737 120.1707 118.221 119.7203 119.3862 120.8935 120.7644 120.2933 118.9416 120.5462 119.4159 120.0247 121.0306 118.3956 120.5727 120.2322 118.7734 120.9944 121.3496 121.3823 117.2661 120.4471 118.5417 121.0111 120.326 119.6308 120.0422 120.6291 118.4889 120.882 122.1815 118.4017 119.4088 120.2095 119.9404 119.8496 120.3029 120.9514 118.7456 119.7045 120.2058 120.0888 120.161 121.0281 118.8108 120.3 120.0835 119.6161 120.4244 119.0352 120.5402 119.5137 120.6949 119.7912 120.2488 119.7241 120.0271 120.1017 119.9322 119.9659 111.1583 111.3916 113.0244 106.9823 106.9776 106.9798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 4 4 27 27 28 28 3 3 27 27 28 28 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 7 7 4 4 14 14 4 4 12 12 5 5 15 15 5 5 11 11 3 3 29 29 4 4 30 30 5 5 31 31 7 7 32 32 1 1 6 6 6 6 34 34 7 7 35 35 12 12 22 22 12 12 21 21 9 9 36 36 10 10 37 37 16 16 40 40 16 16 41 41 25 25 26 26 24 24 26 26 24 24 24 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 13 13 13 13 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 26 26 5 8 5 8 5 8 6 9 6 9 6 9 7 10 7 10 13 29 13 29 12 14 12 14 17 30 17 30 11 15 11 15 18 31 18 31 1 16 1 16 19 34 19 34 13 32 13 32 20 35 20 35 11 33 11 33 19 36 19 36 20 37 20 37 8 33 8 33 21 22 21 22 17 38 17 38 18 39 18 39 24 40 24 40 25 41 25 41 14 38 14 38 15 39 15 39 23 42 23 42 23 43 23 43 21 42 21 42 22 43 22 43 44 45 46 44 45 46 -106.3491 73.4887 15.8203 -164.3419 130.4411 -49.721 -110.0356 70.2917 126.8798 -52.7929 11.4981 -168.1746 179.6095 -0.4739 -0.2266 179.6899 -179.7837 -0.0936 0.0555 179.7456 2.4298 -179.7507 -177.8977 -0.0782 179.9031 -1.4228 0.2206 178.8947 0.2333 -179.7401 -179.6869 0.3397 179.7384 -0.6298 -0.3448 179.2869 62.7211 -117.7971 -115.1395 64.3423 -0.0345 -179.665 177.8572 -1.7733 -0.07 179.9446 179.9029 -0.0824 -0.0939 179.9227 179.9331 -0.0503 0.1136 -179.9746 -179.5807 0.3312 -0.2502 179.4858 -178.9163 0.8197 0.0972 179.9761 -179.5265 0.3524 -0.1054 179.985 179.8797 -0.03 -164.9581 14.0106 15.5603 -165.471 0.0073 -179.6414 179.6363 -0.0125 -0.1593 179.9598 179.8237 -0.0571 179.3297 -0.4383 0.3711 -179.3968 -179.6116 0.2335 -0.6136 179.2314 0.1345 179.7837 -179.6017 0.0475 0.1595 -179.957 -179.722 0.1614 0.0573 -179.8973 179.8263 -0.1282 0.4255 -179.7753 -179.4172 0.382 -0.2482 179.7063 179.9379 -0.1077 0.0069 -179.7922 179.8225 0.0235 117.5682 -123.2243 -2.7425 -62.2452 56.9623 177.444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15994 LenP2D= 49832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.67D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.00774 0.00820 0.00980 0.01334 0.01438 0.01537 0.01616 0.01704 0.01712 0.01724 0.01766 0.01884 0.01930 0.01937 0.01971 0.01997 0.02009 0.02036 0.02056 0.02066 0.02078 0.02083 0.02087 0.02095 0.02099 0.02101 0.02106 0.02116 0.02121 0.02130 0.02140 0.02144 0.02184 0.02255 0.02283 0.02535 0.02803 0.04482 0.05891 0.06341 0.07169 0.07287 0.10081 0.13744 0.14787 0.15601 0.15953 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16018 0.16038 0.16039 0.16113 0.21611 0.21984 0.21999 0.22022 0.22122 0.22238 0.22592 0.22808 0.23278 0.23834 0.24184 0.24344 0.24547 0.24769 0.24951 0.25015 0.25064 0.27245 0.28946 0.31317 0.31862 0.32313 0.32536 0.32924 0.33177 0.33606 0.33637 0.33783 0.33941 0.34200 0.34336 0.34613 0.34710 0.34756 0.34845 0.34878 0.34902 0.34963 0.34997 0.35018 0.35028 0.35035 0.35047 0.35323 0.37006 0.37473 0.38729 0.39643 0.39819 0.41151 0.41269 0.41475 0.41849 0.42306 0.43205 0.43853 0.44663 0.44907 0.45434 0.45740 0.45985 0.46506 0.47372 0.47718 0.48536 0.48701 0.49795 0.50304 0.80543 RFO step: Lambda=-1.59872241D-07. 1 2 0.00104173 0.00000058 0.00000029 0.00000010 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.40928 2.89552 2.89824 2.08791 2.07912 2.73487 2.65126 2.70381 2.68179 2.74866 2.71829 2.84897 2.69203 2.70717 2.71212 2.69686 2.07098 2.66533 2.07046 2.63968 2.06934 2.63699 2.07252 2.83520 2.07054 2.66103 2.07001 2.63658 2.07299 2.68429 2.68856 2.67186 2.07080 2.70275 2.07081 2.06973 2.07032 2.66685 2.06906 2.65460 2.06947 2.68009 2.69025 2.86697 2.07184 2.07288 2.09100 2.09019 2.08453 1.97458 1.92909 1.89027 1.88932 1.91489 1.86247 2.13778 2.06218 2.08319 2.14688 2.07295 2.06255 2.07507 2.15449 2.05362 2.13574 2.08834 2.05564 2.08878 2.08552 2.10889 2.12000 2.06615 2.09704 2.12531 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-0.00006 -0.00007 0.00024 0.00001 0.00032 -0.00003 0.00004 -0.00011 -0.00004 -0.00013 -0.00023 0.00037 0.00027 0.00033 0.00006 -0.00019 -0.00047 -0.00030 -0.00081 -0.00062 -0.00113 -0.00031 -0.00018 0.00001 0.00013 0.00015 0.00003 0.00025 0.00013 -0.00016 -0.00004 -0.00027 -0.00014 -0.00031 -0.00028 0.00008 0.00011 -0.00013 0.00002 -0.00020 -0.00005 0.00000 -0.00002 0.00027 0.00025 0.00006 0.00003 0.00019 0.00016 -0.00003 -0.00009 0.00048 0.00042 0.00007 0.00030 -0.00006 0.00017 -0.00003 0.00011 -0.00016 -0.00001 -0.00025 -0.00026 -0.00019 -0.00020 0.00026 0.00013 0.00020 0.00007 0.00014 -0.00009 0.00000 -0.00023 0.00012 -0.00003 0.00014 -0.00001 0.00003 0.00017 0.00004 0.00017 -0.00004 0.00004 0.00009 0.00017 0.00013 -0.00001 0.00011 -0.00002 -0.00012 -0.00020 -0.00011 -0.00019 -0.00108 -0.00109 -0.00106 -0.00110 -0.00111 -0.00107 2.40925 2.89544 2.89836 2.08802 2.07904 2.73465 2.65131 2.70380 2.68180 2.74867 2.71818 2.84899 2.69205 2.70717 2.71213 2.69688 2.07099 2.66535 2.07043 2.63970 2.06939 2.63703 2.07252 2.83536 2.07053 2.66102 2.06999 2.63661 2.07299 2.68434 2.68846 2.67182 2.07080 2.70277 2.07080 2.06974 2.07031 2.66683 2.06903 2.65465 2.06944 2.68010 2.69023 2.86704 2.07185 2.07288 2.09099 2.09016 2.08452 1.97466 1.92894 1.89015 1.88947 1.91476 1.86266 2.13758 2.06239 2.08319 2.14687 2.07305 2.06246 2.07513 2.15434 2.05372 2.13590 2.08843 2.05542 2.08877 2.08548 2.10894 2.12000 2.06611 2.09708 2.12534 2.07395 2.08380 2.12136 2.08803 2.07377 2.09996 2.07545 2.10777 2.10426 2.09073 2.08790 2.09932 2.08360 2.10026 2.11544 2.07838 2.08888 2.11472 2.06759 2.10088 2.14249 2.06849 2.07093 2.09255 2.09252 2.09812 2.10217 2.09355 2.08746 2.08197 2.09675 2.10444 2.08892 2.10258 2.09168 2.10127 2.09143 2.09025 2.10561 2.06164 2.11592 2.06221 2.11607 2.10488 2.11424 2.08650 2.08244 2.11198 2.08957 2.08163 1.93904 1.94071 1.94910 1.86605 1.88179 1.88375 -1.75943 1.37439 0.36262 -2.78675 2.39722 -0.75214 -2.08053 1.10478 2.05856 -1.03931 0.03214 -3.06573 3.13302 -0.01198 -0.00071 3.13748 -3.13024 0.00865 0.00383 -3.14047 0.13693 -3.09568 -3.04813 0.00244 3.11198 -0.04516 0.01198 3.13803 -0.00335 3.13768 3.14145 -0.00070 -3.13575 -0.00262 0.00247 3.13561 0.75682 -2.41091 -2.29538 0.82006 -0.01666 -3.12438 3.03806 -0.06966 0.00440 -3.13924 -3.13662 0.00292 -0.00042 -3.14071 3.14061 0.00032 -0.00285 3.14095 3.14149 0.00211 -0.01242 3.12782 -3.13838 0.00185 -0.00311 3.13711 -3.13631 0.00391 -0.00135 3.13801 -3.14086 -0.00150 -2.77900 0.30743 0.38853 -2.80822 0.01637 -3.11885 3.12389 -0.01133 -0.00015 -3.14034 3.14011 -0.00008 3.09134 -0.02684 0.00498 -3.11320 -3.10451 0.03207 -0.01578 3.12081 -0.00190 3.13329 3.14105 -0.00694 0.00191 -3.14108 -3.13832 0.00188 0.00808 -3.12958 3.12628 -0.01138 0.01374 -3.13071 -3.12269 0.01605 -0.01024 3.12743 3.13851 -0.00700 -0.00063 -3.13938 3.13385 -0.00490 2.04674 -2.16028 -0.05494 -1.08751 0.98865 3.09399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000018 0.004319 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.328451e-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 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 23 24 25 26 26 26 12 3 4 27 28 5 8 6 9 7 10 12 14 11 15 13 29 17 30 18 31 13 32 16 33 19 34 20 35 21 22 19 36 20 37 38 39 24 40 25 41 24 25 26 42 43 44 45 46 1.2749 1.5322 1.5337 1.1049 1.1002 1.4472 1.403 1.4308 1.4191 1.4545 1.4385 1.5076 1.4246 1.4326 1.4352 1.4271 1.0959 1.4104 1.0956 1.3969 1.095 1.3954 1.0967 1.5003 1.0957 1.4082 1.0954 1.3952 1.097 1.4205 1.4227 1.4139 1.0958 1.4302 1.0958 1.0953 1.0956 1.4112 1.0949 1.4048 1.0951 1.4182 1.4236 1.5171 1.0964 1.0969 1.1065 1.1061 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 4 4 27 2 2 5 2 2 6 3 3 7 4 4 12 5 5 11 3 3 13 4 4 17 5 5 18 7 7 13 1 1 6 8 8 11 6 6 19 7 7 20 12 12 21 9 9 19 10 10 20 14 14 17 15 15 18 16 16 24 16 16 25 24 24 25 21 21 23 22 22 23 23 23 23 44 44 45 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 27 28 27 28 28 5 8 8 6 9 9 7 10 10 12 14 14 11 15 15 13 29 29 17 30 30 18 31 31 13 32 32 6 16 16 11 33 33 19 34 34 20 35 35 21 22 22 19 36 36 20 37 37 17 38 38 18 39 39 24 40 40 25 41 41 25 26 26 23 42 42 23 43 43 44 45 46 45 46 46 113.1351 110.529 108.3047 108.2503 109.7154 106.7115 122.4859 118.1544 119.3582 123.0074 118.7714 118.1754 118.8926 123.4434 117.6638 122.3691 119.6532 117.7794 119.6783 119.4915 120.8302 121.4668 118.3817 120.1513 121.7715 118.8279 119.3946 121.5483 119.6349 118.8152 120.3201 118.9144 120.7655 120.5599 119.7877 119.6362 120.2835 119.381 120.3354 121.208 119.0803 119.6836 121.1652 118.4648 120.37 122.7588 118.5149 118.6531 119.8929 119.8917 120.2153 120.4439 119.9538 119.6022 119.2887 120.1345 120.5758 119.687 120.4686 119.8444 120.3958 119.8311 119.7595 120.644 118.1184 121.237 118.1576 121.243 120.5981 121.1357 119.5464 119.3176 121.0061 119.7237 119.27 111.1014 111.1954 111.6775 106.9151 107.8172 107.9274 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 4 4 27 27 28 28 3 3 27 27 28 28 2 2 8 8 2 2 5 5 2 2 9 9 2 2 6 6 3 3 10 10 3 3 7 7 4 4 14 14 4 4 12 12 5 5 15 15 5 5 11 11 3 3 29 29 4 4 30 30 5 5 31 31 7 7 32 32 1 1 6 6 6 6 34 34 7 7 35 35 12 12 22 22 12 12 21 21 9 9 36 36 10 10 37 37 16 16 40 40 16 16 41 41 25 25 26 26 24 24 26 26 24 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 13 13 13 13 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 26 5 8 5 8 5 8 6 9 6 9 6 9 7 10 7 10 13 29 13 29 12 14 12 14 17 30 17 30 11 15 11 15 18 31 18 31 1 16 1 16 19 34 19 34 13 32 13 32 20 35 20 35 11 33 11 33 19 36 19 36 20 37 20 37 8 33 8 33 21 22 21 22 17 38 17 38 18 39 18 39 24 40 24 40 25 41 25 41 14 38 14 38 15 39 15 39 23 42 23 42 23 43 23 43 21 42 21 42 22 43 22 43 44 45 46 44 45 -100.7453 78.7985 20.8315 -159.6247 137.4016 -43.0546 -119.2329 63.2768 117.9173 -59.573 1.8258 -175.6646 179.5043 -0.6604 -0.0342 179.8011 -179.3578 0.5091 0.2006 -179.9324 7.8499 -177.3832 -174.6457 0.1213 178.3052 -2.5895 0.6927 179.798 -0.1847 179.789 179.9704 -0.0558 -179.6845 -0.1535 0.1528 179.6837 43.3799 -138.0886 -131.4803 47.0512 -0.937 -179.0036 174.0679 -3.9986 0.2435 -179.8666 -179.7299 0.16 -0.0145 -179.9469 179.9589 0.0265 -0.1458 179.9792 179.9896 0.1146 -0.7044 179.2096 -179.8048 0.1092 -0.1782 179.7447 -179.7129 0.21 -0.081 179.7929 -179.9688 -0.095 -159.2235 17.6195 22.2335 -160.9234 0.9336 -178.714 178.9887 -0.6589 -0.0067 -179.9347 179.9244 -0.0036 177.135 -1.5232 0.2961 -178.3621 -177.89 1.8301 -0.9152 178.8049 -0.117 179.529 179.9692 -0.3848 0.1024 -179.9691 -179.8207 0.1077 0.4612 -179.3212 179.1204 -0.662 0.7894 -179.3791 -178.9219 0.9096 -0.5941 179.1888 179.8171 -0.4 -0.0292 -179.8614 179.5623 -0.2699 117.332 -123.712 -3.0874 -62.2469 56.7092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2668999999998 AuxInfo=1/0/N:26,20,17,18,19,13,15,9,11,8,10,14,24,25,21,22,2,23,7,16,3,4,5,6,12,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s4;s5;s7;s1s6;s8s11;s6;s7;s12;s9;s10;s14s17;s15s18;s16;s16;;s21s23;s22s23;s23;s2;s2;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.171923 0.000000 3.660525 1.509213 0.000000 3.096651 1.506306 2.479252 0.000000 5.098927 2.564178 1.438512 3.493792 0.000000 2.371084 2.545884 3.507444 1.404132 4.727325 0.000000 5.910686 3.852822 2.460404 4.681477 1.420594 5.809666 0.000000 3.192888 2.488976 1.377718 3.131757 2.440097 3.723202 2.812952 0.000000 4.410633 2.510435 3.119433 1.407201 3.656452 2.422859 4.767808 3.915745 0.000000 5.999806 2.989057 2.519644 3.864839 1.431904 5.236140 2.451323 3.764909 3.744802 0.000000 5.596540 4.330611 2.821857 5.051126 2.465588 5.923306 1.430443 2.425230 5.327801 3.763714 0.000000 1.215922 2.987494 3.897805 2.534317 5.287163 1.499013 6.300147 3.810879 3.812351 5.950449 6.218123 0.000000 4.386375 3.809188 2.433813 4.425251 2.826057 5.035871 2.430187 1.421775 4.975013 4.257248 1.372222 5.134772 0.000000 3.393676 3.829400 4.684736 2.434296 5.789593 1.404340 6.800210 4.832568 2.793111 6.232356 6.883020 2.492012 6.015636 0.000000 7.320811 5.027440 3.771602 5.839071 2.463322 7.063630 1.432662 4.245582 5.700645 2.806626 2.490608 7.651102 3.740904 7.993712 0.000000 2.363099 4.036777 5.171445 3.628916 6.513914 2.551931 7.620417 5.202861 4.819515 7.002179 7.614312 1.489712 6.543923 3.156404 8.936926 0.000000 5.027445 3.799169 4.394390 2.432118 4.947680 2.797205 5.928567 4.974402 1.393481 5.040037 6.370687 4.295104 5.957006 2.416978 6.813958 5.160355 0.000000 7.340653 4.360791 3.768316 5.167624 2.440734 6.555491 2.817610 4.880714 4.847481 1.371760 4.248041 7.316687 5.076325 7.474023 2.424309 8.368585 6.028297 0.000000 4.618612 4.319685 5.047298 2.813766 5.884193 2.427173 6.854433 5.367486 2.422927 6.154927 7.082281 3.781866 6.424179 1.393727 7.888197 4.472534 1.401326 7.252989 0.000000 7.926856 5.227185 4.267139 6.036396 2.829101 7.375328 2.436368 5.078078 5.734062 2.426213 3.743034 8.080359 4.866393 8.281803 1.371551 9.257827 6.856765 1.425362 8.060037 0.000000 3.619665 4.430973 5.782164 3.872967 6.987881 2.946722 8.227926 6.092995 4.820635 7.212475 8.429487 2.532063 7.489790 3.267379 9.447023 1.402394 5.020545 8.535430 4.350248 9.579650 0.000000 2.812615 5.106370 6.089707 4.896454 7.475556 3.820256 8.482005 5.907329 6.151508 8.073380 8.318036 2.488123 7.147574 4.373120 9.840589 1.406508 6.503612 9.440451 5.739576 10.257530 2.425304 0.000000 5.020150 6.514694 7.788546 6.189487 9.053456 5.186395 10.239756 7.916267 7.230879 9.335857 10.310905 4.299428 9.256581 5.435949 11.502660 2.810317 7.408475 10.661853 6.595911 11.688593 2.427806 2.425342 0.000000 4.779434 5.710229 7.089860 5.241611 8.273359 4.335944 9.534995 7.402375 6.136375 8.422324 9.749346 3.806051 8.796296 4.516215 10.736432 2.426362 6.262961 9.721323 5.530497 10.818161 1.395106 2.797000 1.404775 0.000000 4.200028 6.250134 7.343325 6.037876 8.690028 4.970739 9.755391 7.249756 7.229381 9.172013 9.652626 3.776350 8.505813 5.369568 11.084900 2.429331 7.504205 10.526629 6.677756 11.424018 2.800491 1.392664 1.406436 2.428594 0.000000 6.482385 7.923330 9.225805 7.623804 10.460275 6.646204 11.668011 9.380184 8.614036 10.671940 11.764520 5.791792 10.716859 6.812252 12.908238 4.302854 8.739804 11.972881 7.903524 13.044132 3.798290 3.788553 1.492560 2.518278 2.508330 0.000000 4.157085 1.113218 2.176046 2.153605 2.676439 3.302537 4.085084 3.405699 2.760769 2.538249 4.864702 3.824814 4.598746 4.480779 5.028689 4.621536 4.092181 3.849311 4.798250 4.939171 4.736993 5.730227 6.812557 5.904785 6.729977 8.135477 0.000000 2.581008 1.112954 2.145944 2.179774 3.334869 2.676922 4.511829 2.713891 3.440696 3.841659 4.797751 2.522679 4.081017 4.073796 5.745024 3.402928 4.604002 5.192418 4.859980 6.019970 3.968232 4.288406 5.787652 5.159712 5.411397 7.181470 1.759821 0.000000 2.211384 2.689993 2.151428 3.081338 3.441305 3.241198 3.910404 1.097667 4.106191 4.666233 3.407115 3.016577 2.176409 4.338520 5.343057 4.407463 5.009609 5.867727 5.111003 6.154853 5.450693 4.988078 7.124595 6.728024 6.357932 8.590946 3.751730 2.592201 0.000000 5.172461 2.697652 3.025149 2.162583 3.112546 3.410088 4.205987 4.043577 1.090496 2.925801 5.006670 4.692614 4.938297 3.883488 4.936534 5.717315 2.156778 3.883719 3.411207 4.807326 5.698219 7.030343 8.094777 6.982874 8.107401 9.458321 2.651545 3.772281 4.499688 0.000000 5.774326 2.608695 2.740664 3.425218 2.174376 4.786533 3.433256 4.109631 3.333834 1.091407 4.635428 5.533156 4.893039 5.775130 3.897995 6.421035 4.638813 2.143803 5.718491 3.422260 6.461415 7.551979 8.588737 7.608488 8.556226 9.876132 1.829203 3.444627 4.831176 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7.233815 9.352299 9.999923 11.562208 9.404601 5.621015 13.058486 9.680408 12.462197 8.099853 13.824355 5.011843 2.516628 4.341470 0.000000 6.897488 8.809445 10.098121 8.510987 11.385240 7.381226 12.578350 10.165810 9.594632 11.689255 12.591083 6.346697 11.468952 7.537280 13.854844 4.887035 9.717212 13.031003 8.758755 14.066413 4.492899 4.212845 2.175961 3.273189 2.891276 1.106511 9.043294 8.024325 9.299288 10.496595 10.952953 13.587160 11.665353 6.884659 14.749557 10.690330 13.370165 9.093663 15.102838 5.383808 4.987370 3.502437 2.841896 0.000000 6.999376 9.158220 10.395931 8.600691 11.732682 7.305660 12.880505 10.358916 9.582743 12.121926 12.806041 6.363922 11.626163 7.171635 14.197228 4.888713 9.483383 13.488660 8.343974 14.479339 4.518941 4.192865 2.176812 3.310337 2.855918 1.106078 9.531069 8.464766 9.434092 10.580143 11.428215 13.777934 11.747927 6.323826 15.062139 10.416766 13.878864 8.501324 15.534871 5.427766 4.960831 3.566725 2.773726 1.777629 0.000000 7.212381 8.838455 10.220426 8.281265 11.450621 7.109377 12.715896 10.424587 9.163637 11.630665 12.840703 6.383095 11.781034 6.971885 13.946133 4.899890 9.063780 12.945735 8.023472 14.057512 4.076007 4.641368 2.180559 2.667468 3.475676 1.103088 9.015747 8.231932 9.618902 10.105315 10.819627 13.871833 12.064023 6.259971 14.886826 9.940938 13.204766 8.193520 15.071693 4.754799 5.616215 2.410836 3.825373 1.785530 1.786431 0.000000 0.4806598 0.0910809 0.0848901 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= 283 284 284 285 285 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15724 LenP2D= 48818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.89D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 280 280 280 281 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1038.09342398519 -1038.23360166402 -0.140177678826 -1038.37505142549 -0.141449761466 -1037.15061931908 1.224432106408 -1038.33447564399 -1.183856324912 -1038.48404759239 -0.149571948397 -1038.48662092884 -0.002573336457 -1038.48727502713 -0.000654098291 -1038.48735717289 -0.000082145754 -1038.48736363043 -0.000006457542 -1038.48732500998 0.000038620453 -1038.48735191158 -0.000026901607 -1038.48734562009 0.000006291495 -1038.48735256215 -0.000006942060 -1038.48735283612 -0.000000273969 -1038.48735283739 -0.000000001274 -1038.48735283775 -0.000000000361 -1038.48735283776 -0.000000000005 -1038.48735283775 0.000000000007 -1038.48735284 19 1.034311391423e+03 -6.539866067977e+03 2.404067072481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. 1.20530205e+00 6.34412145e-02 -9.59916482e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031571376 0.013351461 0.071061259 0.006643198 0.018682857 -0.002800792 -0.003538762 0.009175868 -0.012184504 -0.002594950 0.005224136 -0.002434040 0.011802154 0.001998884 -0.006159983 0.004113907 0.000984190 0.002016322 -0.015141843 -0.003526642 0.009912343 0.004566593 -0.006040553 0.017937044 -0.005391643 0.002599048 -0.000897265 0.015879077 -0.001795990 0.004376841 -0.014518454 0.001908706 -0.006525486 0.028961052 -0.010505605 -0.061125633 0.013268925 -0.002805359 0.008486963 0.008620338 -0.002633846 0.002128102 0.003226874 -0.004759700 0.015080417 -0.005217265 -0.004002425 0.004185537 -0.004565538 -0.007562803 -0.007688121 -0.013859572 0.002718189 -0.008055755 0.002891142 -0.009719094 -0.002857111 -0.005334067 0.004841789 -0.015258327 -0.005633158 -0.004681029 -0.010473074 -0.000664567 0.001800673 0.012367546 0.006457719 0.001922712 -0.004433166 0.001117296 0.000666972 -0.003341639 -0.001477341 0.000342827 0.004614771 0.011596737 0.004759849 -0.003009467 0.001843877 -0.004419912 0.004709774 -0.002156163 -0.005618616 -0.002014093 -0.000971996 0.001080066 -0.002529852 -0.002714193 0.001332331 -0.001695730 -0.001198273 0.000928039 -0.003586146 -0.004898001 -0.001043315 0.003134664 -0.000522380 -0.001276679 0.004218883 0.003297317 -0.000707546 0.001067493 -0.004236259 -0.000985471 0.003016134 -0.001767335 -0.002397593 -0.003004587 0.000313352 0.001687651 -0.004967352 0.002184799 -0.004472959 -0.001135422 -0.005035147 0.000339909 -0.001138936 -0.001529633 -0.000914533 -0.000773341 -0.001581707 -0.000806838 0.000003656 0.002528835 0.000754251 -0.004543841 0.003812177 0.001920172 0.003538118 0.000779979 0.003781933 0.001780362 0.002945147 -0.001262331 0.002812863 -0.000730871 -0.000863674 -0.003815429 0.071061259 0.010620784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1038.50226177228 -1038.50226374458 -0.000001972306 -1038.50226134193 0.000002402653 -1038.50226658923 -0.000005247296 -1038.50232619422 -0.000059604998 -1038.50233990393 -0.000013709705 -1038.50233737637 0.000002527555 -1038.50234012602 -0.000002749647 -1038.50234023560 -0.000000109581 -1038.50234023644 -0.000000000833 -1038.50234023670 -0.000000000263 -1038.50234023674 -0.000000000042 -1038.50234023681 -0.000000000073 -1038.50234024 13 1.033026008699e+03 -6.459300896762e+03 2.364575197574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752803 -9.990060 -9.932545 -9.926304 -9.922045 -9.921467 -9.919928 -9.915391 -9.914913 -9.914812 -9.914117 -9.913767 -9.911746 -9.911627 -9.909848 -9.908911 -9.906617 -9.903069 -9.903012 -9.902032 -9.901661 -9.901291 -9.898831 -9.896823 -9.896456 -9.888317 -0.945810 -0.792915 -0.790265 -0.783669 -0.740868 -0.721318 -0.716918 -0.693792 -0.686632 -0.683621 -0.663099 -0.653048 -0.640471 -0.612829 -0.579442 -0.558091 -0.556130 -0.551360 -0.544858 -0.536877 -0.512196 -0.500878 -0.470616 -0.454544 -0.448962 -0.437396 -0.433496 -0.427580 -0.422029 -0.413096 -0.397603 -0.394366 -0.386437 -0.384663 -0.383414 -0.382406 -0.377303 -0.370063 -0.365376 -0.361894 -0.353538 -0.346474 -0.344071 -0.338250 -0.334313 -0.327004 -0.321058 -0.318969 -0.316035 -0.306122 -0.303901 -0.302241 -0.284883 -0.282390 -0.280373 -0.245736 -0.238319 -0.233220 -0.229277 -0.224676 -0.214410 -0.202444 -0.184226 -0.100691 -0.064256 -0.053716 -0.045236 -0.041444 -0.032980 -0.003534 0.000033 0.054284 0.077583 0.084733 0.092048 0.095822 0.098561 0.103183 0.114183 0.123051 0.126136 0.128486 0.129357 0.131578 0.136343 0.140425 0.142891 0.144417 0.147355 0.150554 0.153119 0.157402 0.163389 0.169317 0.171201 0.175403 0.180782 0.187077 0.203594 0.208768 0.212965 0.213874 0.219258 0.222115 0.229132 0.231851 0.238478 0.241159 0.241963 0.247824 0.253091 0.255309 0.266039 0.272026 0.276755 0.278309 0.285397 0.291430 0.299808 0.302748 0.308408 0.312126 0.324167 0.324593 0.328642 0.331776 0.338598 0.343780 0.346299 0.349676 0.352485 0.357136 0.359636 0.363187 0.368397 0.369501 0.370022 0.375207 0.379719 0.382532 0.384703 0.389951 0.391975 0.393795 0.397253 0.399112 0.399360 0.405226 0.408404 0.411359 0.413013 0.415931 0.423542 0.428137 0.432503 0.435226 0.440683 0.448861 0.451826 0.458910 0.465765 0.469540 0.481068 0.490415 0.501585 0.504307 0.510783 0.516167 0.527275 0.530252 0.540985 0.543999 0.573369 0.577029 0.582162 0.595307 0.601343 0.612324 0.613353 0.621368 0.622949 0.629066 0.641942 0.646198 0.652174 0.658284 0.670789 0.675371 0.684977 0.703241 0.722713 0.732300 0.741340 0.750328 0.771458 0.785127 0.797557 0.813968 0.833642 0.852259 0.862276 0.869398 0.887430 0.899079 0.908350 0.921579 0.927904 0.945384 0.949493 0.955408 0.961642 0.973990 0.977785 0.985214 1.002080 1.003804 1.009704 1.023167 1.042781 1.045274 1.056680 1.071259 1.081142 1.093891 1.111363 1.122856 1.139379 1.156004 1.168564 1.187172 1.192588 1.208484 1.224383 1.233294 1.244736 1.260368 1.263753 1.277189 1.319002 1.350431 1.371566 1.392582 1.425517 1.459925 1.483500 1.494372 1.514623 1.711504 22.265612 22.335191 22.414446 22.484247 22.518503 22.562936 22.564569 22.576041 22.580432 22.591411 22.600233 22.628873 22.639077 22.663361 22.672302 22.676037 22.686906 22.704322 22.712269 22.717858 22.737264 22.774849 22.776468 22.792725 22.810487 41.561070 29.116831 15.954734 15.956530 15.955068 15.953300 15.952839 15.954193 15.954673 15.954074 15.954158 15.954653 15.955457 15.953677 15.955618 15.953498 15.954915 15.953749 15.955896 15.955373 15.955321 15.954265 15.954708 15.955143 15.954196 15.955345 15.953922 2.600277 1.505297 1.473668 1.494210 1.500618 1.568526 1.518140 1.589195 1.617628 1.632890 1.640723 1.622757 1.532297 1.563210 1.605968 1.471589 1.501449 1.431157 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0.51865 0.25271 0.51614 0.24759 0.51624 0.25908 0.51559 0.22025 0.51608 0.24749 0.51567 0.25389 0.51658 0.25837 0.51561 0.25136 0.51626 0.25683 0.51457 0.21992 0.51076 0.21593 0.51598 0.24871 0.51526 0.25039 0.50642 0.25651 0.50696 0.25864 0.51104 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 O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.240035 -0.753047 0.398503 0.393497 0.143506 0.097613 0.409812 -0.413242 -0.383389 -0.386216 -0.470111 -0.015168 -0.244034 -0.357753 -0.440464 0.304135 -0.243326 -0.277726 -0.260018 -0.246126 -0.345912 -0.371803 0.434414 -0.423286 -0.352933 -0.805406 0.221151 0.265264 0.292097 0.257173 0.228639 0.236270 0.224678 0.264160 0.236436 0.230443 0.225058 0.233030 0.226913 0.265507 0.273310 0.235310 0.234341 0.237072 0.234396 0.227265 0.00000 1.22516428e+00 -2.14251969e-01 -9.58392273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1141 -0.5446 -2.4360 3.9910 -116.7877 -152.0000 -142.2053 5.6643 0.1845 0.4014 20.2099 -15.0023 -5.2076 5.6643 0.1845 0.4014 122.5906 -78.9372 31.7126 35.3966 20.5042 10.7084 -9.9263 -23.0175 -10.3185 17.6286 -12198.1304 -1349.0375 -1770.0875 94.7214 -2.8293 -305.2221 -160.9559 -25.0457 -252.3572 -2690.8961 -2434.7669 -514.6931 -108.2669 10.6133 -76.2747 0 -1038.5023402 4.972E-9 1.98E-5 15.0255979,-11.1538645,-3.8717334,4.2112789,0.1371597,0.298411 C01 [X(C25H20O1)] 1.2251643 -0.214252 -0.9583923 @ 0.000017867 -0.000034006 -0.000033719 -0.000017787 0.000020039 0.000007578 -0.000025967 0.000006287 -0.000037738 0.000033530 -0.000001917 -0.000002539 0.000049082 -0.000020866 -0.000022262 -0.000053003 -0.000015643 0.000026237 0.000001199 0.000001477 0.000005438 -0.000030298 0.000032783 0.000026947 0.000001792 -0.000004792 -0.000003705 0.000025465 -0.000007052 0.000044044 -0.000008052 -0.000001388 0.000001835 -0.000081175 0.000053901 0.000013320 0.000003083 -0.000008452 0.000008310 0.000033996 0.000015835 0.000002566 -0.000004594 0.000002918 -0.000008170 0.000069478 0.000001347 0.000025989 0.000013857 -0.000008930 0.000012369 -0.000000005 0.000008556 0.000010629 -0.000011346 0.000015789 -0.000022041 -0.000008996 0.000002920 -0.000008720 0.000006664 -0.000011547 -0.000019166 -0.000050286 -0.000038219 -0.000013403 -0.000017688 -0.000000853 0.000026281 -0.000020405 0.000002589 0.000010560 0.000018653 -0.000000704 -0.000012474 0.000041266 0.000001109 -0.000004703 -0.000039670 0.000021447 -0.000035536 -0.000010780 -0.000024145 0.000004056 0.000007203 -0.000012968 -0.000008155 0.000021842 -0.000009106 0.000000222 0.000023424 0.000022112 -0.000005927 0.000003943 0.000004652 -0.000006211 -0.000003983 -0.000006677 -0.000006767 -0.000001273 0.000003237 -0.000006717 0.000003824 0.000002985 -0.000005312 0.000007044 0.000004516 -0.000003167 0.000009479 0.000001674 0.000001798 -0.000006067 -0.000002108 0.000005638 0.000007801 0.000004528 0.000000819 0.000001537 -0.000006977 0.000013105 0.000010931 -0.000000462 -0.000005383 0.000003347 0.000002677 0.000006683 -0.000001594 -0.000009411 0.000000329 -0.000007642 -0.000008510 -0.000005184 -0.000012938 0.000010459 0.000006319 -0.000002762 -0.000009104 0.000015926 316.2668999999998 AuxInfo=1/0/N:26,20,17,18,19,13,15,9,11,8,10,14,24,25,21,22,2,23,7,16,3,4,5,6,12,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s4;s5;s7;s1s6;s8s11;s6;s7;s12;s9;s10;s14s17;s15s18;s16;s16;;s21s23;s22s23;s23;s2;s2;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000264424 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C25H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2668999999998 0 1 AuxInfo=1/0/N:26,20,17,18,19,13,15,9,11,8,10,14,24,25,21,22,2,23,7,16,3,4,5,6,12,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s4;s5;s7;s1s6;s8s11;s6;s7;s12;s9;s10;s14s17;s15s18;s16;s16;;s21s23;s22s23;s23;s2;s2;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10630.inp" -scrdir="/scratch/" chk=000264424-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 000264424 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000038 0.092608 0.025540 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.300255e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2023.1973184548 300 704 300 89 89 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 46 46 46 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 0 0 0 0 0 316.2668999999998 AuxInfo=1/0/N:26,20,17,18,19,13,15,9,11,8,10,14,24,25,21,22,2,23,7,16,3,4,5,6,12,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s4;s5;s7;s1s6;s8s11;s6;s7;s12;s9;s10;s14s17;s15s18;s16;s16;;s21s23;s22s23;s23;s2;s2;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.058776 0.000000 3.723603 1.532244 0.000000 3.045368 1.533681 2.558626 0.000000 5.167693 2.612330 1.447232 3.549908 0.000000 2.419274 2.605786 3.684324 1.430795 4.865834 0.000000 6.066990 3.927163 2.498863 4.782382 1.454529 6.015721 0.000000 3.381239 2.518892 1.402985 3.265521 2.460442 4.004415 2.838307 0.000000 4.390132 2.541914 3.146711 1.419144 3.646284 2.445125 4.795591 3.997753 0.000000 6.021766 3.064363 2.541308 3.897425 1.438459 5.312348 2.475407 3.800466 3.707947 0.000000 5.824215 4.393887 2.863184 5.176566 2.496263 6.187922 1.432571 2.447937 5.383791 3.789743 0.000000 1.274935 3.078409 4.118976 2.574826 5.489446 1.507609 6.567682 4.123990 3.849008 6.106939 6.534571 0.000000 4.630836 3.851974 2.468881 4.559663 2.857824 5.327064 2.453133 1.427118 5.052920 4.294789 1.395434 5.463605 0.000000 3.546546 3.898101 4.869862 2.468481 5.920514 1.424562 7.011054 5.151938 2.805708 6.272900 7.180462 2.510815 6.359092 0.000000 7.466019 5.108088 3.809635 5.927067 2.496155 7.243386 1.435193 4.273469 5.712740 2.829027 2.493880 7.901359 3.767000 8.165829 0.000000 2.403527 4.347537 5.533579 3.820966 6.877469 2.600158 8.013090 5.577610 4.988564 7.369153 8.005067 1.500321 6.913721 3.088295 9.328057 0.000000 5.092751 3.857127 4.473099 2.472065 4.965144 2.838084 5.991580 5.137704 1.410431 4.991693 6.490765 4.340828 6.120021 2.435155 6.841025 5.261029 0.000000 7.399243 4.461220 3.814841 5.222615 2.474473 6.650140 2.846319 4.934152 4.827708 1.396861 4.278889 7.497097 5.127375 7.523060 2.443110 8.756762 5.977601 0.000000 4.753717 4.394578 5.196274 2.862414 5.970482 2.468013 7.007732 5.634595 2.444610 6.152089 7.316626 3.819292 6.707841 1.408155 7.998905 4.469921 1.413885 7.248191 0.000000 8.041503 5.328353 4.320811 6.115638 2.874193 7.518977 2.465550 5.131284 5.734952 2.453852 3.773065 8.305339 4.918558 8.394396 1.395217 9.658489 6.843112 1.430236 8.111153 0.000000 3.680524 4.902776 6.273134 4.211557 7.489629 3.055001 8.748414 6.570552 5.150770 7.735511 8.929155 2.564184 7.957008 3.175805 9.972213 1.420467 5.231098 9.077839 4.371839 10.123961 0.000000 2.839496 5.384453 6.414160 5.052667 7.820630 3.864202 8.846442 6.217973 6.287644 8.446677 8.662169 2.512592 7.453795 4.330595 10.215368 1.422726 6.581999 9.843093 5.735083 10.660897 2.445399 0.000000 5.086215 7.018256 8.301978 6.526968 9.609633 5.307502 10.797814 8.373055 7.566694 9.960451 10.811466 4.362198 9.696307 5.381168 12.088257 2.863317 7.621633 11.324007 6.623609 12.330143 2.464305 2.461780 0.000000 4.838560 6.242769 7.628701 5.615323 8.846774 4.458731 10.115091 7.896255 6.518806 9.052597 10.281518 3.849981 9.276020 4.435241 11.337758 2.457207 6.510161 10.382498 5.560554 11.463954 1.411236 2.816896 1.418244 0.000000 4.233217 6.625497 7.742575 6.265395 9.125916 5.041145 10.197105 7.603059 7.442437 9.664508 10.047781 3.812334 8.845685 5.313800 11.549150 2.456590 7.628556 11.054826 6.674963 11.937674 2.820176 1.404752 1.423619 2.437964 0.000000 6.568140 8.485236 9.791101 8.006913 11.084739 6.795539 12.288005 9.869042 9.005453 11.387943 12.308227 5.879023 11.185815 6.776887 13.568515 4.380434 8.994896 12.737304 7.951771 13.778167 3.858568 3.850065 1.517134 2.558343 2.554826 0.000000 3.973911 1.104873 2.180797 2.152734 2.733782 3.284892 4.169073 3.415492 2.809631 2.652297 4.924641 3.835615 4.629507 4.471349 5.131201 4.900467 4.140244 3.990495 4.824376 5.071175 5.206020 6.002126 7.358499 6.475346 7.129577 8.762766 0.000000 2.347695 1.100224 2.148765 2.168213 3.392375 2.689509 4.580959 2.680199 3.447717 3.958403 4.831787 2.578468 4.068716 4.106186 5.834335 3.741980 4.636325 5.337653 4.903116 6.150656 4.464144 4.601296 6.337599 5.725896 5.833375 7.789309 1.769276 0.000000 2.439068 2.675036 2.152008 3.204549 3.447924 3.545898 3.934225 1.095918 4.194581 4.687263 3.438479 3.352078 2.192910 4.704678 5.369383 4.758969 5.201047 5.910499 5.419464 6.201863 5.883181 5.262202 7.515315 7.158384 6.655461 9.001374 3.711564 2.483757 0.000000 5.119380 2.713494 2.969316 2.171143 3.017333 3.437091 4.133472 4.021054 1.095643 2.838193 4.947109 4.738057 4.900928 3.901331 4.861974 5.932694 2.169495 3.821850 3.433891 4.744770 6.104509 7.209664 8.522782 7.465108 8.386331 9.958589 2.736030 3.777551 4.487293 0.000000 5.773946 2.715221 2.789273 3.457267 2.196828 4.836040 3.473925 4.179838 3.298249 1.095046 4.684972 5.671623 4.959417 5.774708 3.923803 6.803093 4.573156 2.150550 5.680530 3.438908 7.008207 7.954445 9.260551 8.279814 9.092006 10.647283 1.989186 3.611314 4.886195 2.531776 0.000000 6.781153 5.490532 3.959904 6.236926 3.484770 7.219215 2.185037 3.448351 6.374007 4.658537 1.096732 7.545343 2.171578 8.159908 2.712087 9.015535 7.411960 4.903617 8.248818 4.103170 9.978463 9.613186 11.817699 11.326528 11.003296 13.311868 6.004407 5.905455 4.352784 5.898618 5.629207 0.000000 4.852620 4.703239 3.450016 5.302315 3.953329 5.857273 3.449937 2.184375 5.868603 5.390466 2.166144 5.816759 1.095680 6.827016 4.656929 7.212123 6.823334 6.197697 7.260719 5.894597 8.370973 7.576299 9.927366 9.641260 8.957710 11.393369 5.567536 4.761030 2.515149 5.830791 6.038733 2.509828 0.000000 3.763485 4.780177 5.771314 3.456047 6.910154 2.178569 7.970269 5.900638 3.900996 7.320809 8.030124 2.687293 7.096859 1.095402 9.172468 2.795352 3.428514 8.593345 2.170374 9.452187 2.825841 3.858093 4.714852 3.886673 4.680255 6.045056 5.384651 4.800043 5.296793 4.996608 6.812080 8.988583 7.445140 0.000000 8.215063 6.068120 4.678906 6.863667 3.482178 8.129722 2.182634 4.896430 6.650294 3.925972 2.705306 8.739538 4.095434 9.027745 1.096978 10.192309 7.716813 3.443458 8.851970 2.167394 10.908871 11.014263 12.979941 12.280059 12.370684 14.469038 6.171100 6.737912 5.975169 5.828128 5.020777 2.459607 4.800246 10.008968 0.000000 6.162077 4.716837 5.167512 3.458440 5.405036 3.933841 6.319505 5.881845 2.175007 5.275813 6.910300 5.436070 6.717443 3.431619 6.981050 6.332488 1.095821 6.051457 2.181590 6.871148 6.221072 7.657217 8.605338 7.448321 8.673664 9.937894 4.882951 5.590630 6.071252 2.494317 4.917137 7.754913 7.446160 4.338570 7.817895 0.000000 8.127664 5.099282 4.701852 5.776192 3.464645 7.192391 3.942122 5.913724 5.274066 2.163475 5.374688 8.102823 6.199316 7.993103 3.431592 9.269260 6.330320 1.095823 7.634198 2.189705 9.440217 10.416378 11.712780 10.694611 11.562382 13.079078 4.442455 5.980023 6.840518 4.245845 2.471826 5.980851 7.276965 9.069840 4.344753 6.304465 0.000000 5.654419 5.489785 6.256098 3.957601 6.985095 3.458124 7.965470 6.639806 3.440991 7.133448 8.247630 4.683284 7.648649 2.175097 8.907265 5.133259 2.184972 8.159928 1.095256 9.000588 4.897532 6.324055 6.977666 5.919522 7.132841 8.199547 5.896923 5.980507 6.398290 4.342658 6.665611 9.134296 8.145308 2.500490 9.726803 2.522502 8.498755 0.000000 9.136740 6.397337 5.416375 7.152670 3.969692 8.565357 3.460321 6.200317 6.682709 3.441181 4.659047 9.386200 5.892405 9.394779 2.167269 10.728792 7.718383 2.192117 9.031730 1.095566 11.155015 11.746099 13.380244 12.486624 13.014183 14.818492 6.079401 7.223593 7.278612 5.650222 4.333687 4.803203 6.817643 10.463988 2.505355 7.639433 2.516751 9.878117 0.000000 4.021587 4.539934 5.972023 3.702834 7.059680 2.726518 8.378793 6.467746 4.436012 7.146621 8.708980 2.794559 7.866554 2.724306 9.517646 2.182625 4.448166 8.438836 3.693557 9.552184 1.094900 3.440924 3.451090 2.173548 3.914927 4.730783 4.705173 4.326863 5.932941 5.363587 6.351148 9.777445 8.397433 2.641345 10.494160 5.378552 8.720531 4.240657 10.548325 0.000000 2.500860 5.395275 6.202375 5.219440 7.641547 4.139428 8.529739 5.784188 6.511194 8.429397 8.185557 2.678617 6.904999 4.750376 9.935799 2.166112 6.909614 9.818352 6.147434 10.510565 3.429047 1.095119 3.460175 3.911749 2.183609 4.736877 6.138654 4.548378 4.753591 7.380576 8.066706 9.074001 6.898264 4.362197 10.658299 7.992858 10.485027 6.788676 11.604297 4.334825 0.000000 5.800242 6.859846 8.308393 6.173113 9.438804 5.106412 10.762986 8.705373 6.920388 9.498651 11.037826 4.733085 10.105361 4.932714 11.920542 3.446747 6.804034 10.778047 5.870329 11.935529 2.172460 3.913196 2.176274 1.096369 3.433535 2.763125 6.957424 6.442570 8.039973 7.836379 8.646499 12.101013 10.536396 4.417991 12.900075 7.650589 10.989494 6.119472 12.922864 2.495378 5.007954 0.000000 4.888690 7.476851 8.498854 7.204371 9.905966 5.995558 10.904974 8.231885 8.419595 10.523103 10.652220 4.680973 9.397381 6.290686 12.281849 3.447719 8.628930 11.914972 7.663142 12.741232 3.917089 2.169002 2.181039 3.432887 1.096919 2.754378 8.021713 6.617929 7.233815 9.352300 9.999923 11.562207 9.404600 5.621015 13.058486 9.680409 12.462197 8.099853 13.824354 5.011843 2.516628 4.341471 0.000000 6.897488 8.809446 10.098121 8.510987 11.385239 7.381226 12.578350 10.165810 9.594632 11.689255 12.591084 6.346697 11.468953 7.537280 13.854844 4.887035 9.717212 13.031003 8.758755 14.066414 4.492899 4.212844 2.175962 3.273190 2.891276 1.106511 9.043294 8.024325 9.299288 10.496595 10.952953 13.587159 11.665353 6.884659 14.749557 10.690330 13.370166 9.093663 15.102838 5.383807 4.987370 3.502437 2.841896 0.000000 6.999376 9.158220 10.395931 8.600691 11.732681 7.305660 12.880505 10.358916 9.582743 12.121926 12.806042 6.363922 11.626163 7.171636 14.197228 4.888712 9.483383 13.488660 8.343973 14.479339 4.518941 4.192865 2.176813 3.310337 2.855917 1.106078 9.531068 8.464766 9.434091 10.580143 11.428215 13.777933 11.747926 6.323826 15.062139 10.416766 13.878864 8.501323 15.534870 5.427765 4.960831 3.566725 2.773726 1.777630 0.000000 7.212381 8.838455 10.220427 8.281265 11.450621 7.109377 12.715897 10.424587 9.163637 11.630666 12.840704 6.383095 11.781034 6.971885 13.946133 4.899890 9.063780 12.945736 8.023471 14.057512 4.076007 4.641367 2.180559 2.667469 3.475676 1.103087 9.015747 8.231932 9.618902 10.105315 10.819628 13.871832 12.064022 6.259971 14.886826 9.940938 13.204766 8.193520 15.071692 4.754798 5.616215 2.410836 3.825373 1.785530 1.786431 0.000000 C25H20O 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 0 316.2668999999998 AuxInfo=1/0/N:26,20,17,18,19,13,15,9,11,8,10,14,24,25,21,22,2,23,7,16,3,4,5,6,12,1/E:(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s3;s4;s5;s7;s1s6;s8s11;s6;s7;s12;s9;s10;s14s17;s15s18;s16;s16;;s21s23;s22s23;s23;s2;s2;s8;s9;s10;s11;s13;s14;s15;s17;s18;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4806598 0.0910809 0.0848901 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= 19306 NPrTT= 99396 LenC2= 15724 LenP2D= 48818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.89D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 283 283 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1038.13034505152 -1038.25718641185 -0.126841360330 -1038.33978680057 -0.082600388723 -1037.34424804130 0.995538759269 -1038.40160404875 -1.057356007452 -1038.48966276309 -0.088058714341 -1038.50114261111 -0.011479848013 -1038.50203005859 -0.000887447482 -1038.50219146901 -0.000161410427 -1038.50220822697 -0.000016757957 -1038.50229605711 -0.000087830134 -1038.50231482947 -0.000018772362 -1038.50230091678 0.000013912690 -1038.50231674338 -0.000015826606 -1038.50231745669 -0.000000713303 -1038.50231746339 -0.000000006705 -1038.50231746368 -0.000000000288 -1038.50231746366 0.000000000021 -1038.50231746367 -0.000000000015 -1038.50231746 19 1.033026220338e+03 -6.459301313310e+03 2.364575457054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 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= 690000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 9.14D+02 1.19D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 2.18D+02 3.45D+00. 138 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 6.76D-01 5.98D-02. 138 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 2.17D-04 9.95D-04. 105 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 5.54D-08 1.71D-05. 9 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 7.84D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.20D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 669 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.414 -22.502 255.003 -1.270 30.497 183.326 718.043 -47.771 559.733 -11.756 112.799 360.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8615.500S 2018-02-27T00:20:46.000+01:00 -18.75279 -9.99006 -9.93254 -9.92630 -9.92204 -9.92147 -9.91992 -9.91539 -9.91491 -9.91482 -9.91411 -9.91377 -9.91174 -9.91163 -9.90985 -9.90891 -9.90662 -9.90306 -9.90301 -9.90203 -9.90166 -9.90129 -9.89883 -9.89682 -9.89645 -9.88831 -0.94580 -0.79291 -0.79026 -0.78367 -0.74087 -0.72132 -0.71692 -0.69379 -0.68663 -0.68362 -0.66310 -0.65305 -0.64047 -0.61283 -0.57944 -0.55809 -0.55613 -0.55136 -0.54486 -0.53688 -0.51220 -0.50087 -0.47062 -0.45454 -0.44896 -0.43740 -0.43349 -0.42758 -0.42203 -0.41309 -0.39760 -0.39436 -0.38643 -0.38466 -0.38341 -0.38240 -0.37730 -0.37006 -0.36537 -0.36189 -0.35353 -0.34647 -0.34407 -0.33824 -0.33431 -0.32701 -0.32105 -0.31897 -0.31603 -0.30612 -0.30390 -0.30224 -0.28488 -0.28239 -0.28037 -0.24574 -0.23831 -0.23322 -0.22928 -0.22467 -0.21442 -0.20244 -0.18423 -0.10069 -0.06425 -0.05371 -0.04523 -0.04144 -0.03298 -0.00353 0.00004 0.05429 0.07759 0.08474 0.09205 0.09583 0.09854 0.10319 0.11420 0.12306 0.12614 0.12849 0.12936 0.13159 0.13635 0.14043 0.14291 0.14442 0.14737 0.15057 0.15312 0.15741 0.16340 0.16935 0.17124 0.17541 0.18079 0.18709 0.20360 0.20878 0.21299 0.21387 0.21927 0.22212 0.22915 0.23187 0.23850 0.24117 0.24198 0.24783 0.25310 0.25532 0.26608 0.27206 0.27678 0.27833 0.28540 0.29144 0.29979 0.30275 0.30847 0.31213 0.32419 0.32461 0.32866 0.33178 0.33861 0.34381 0.34631 0.34971 0.35248 0.35714 0.35963 0.36320 0.36838 0.36951 0.37003 0.37520 0.37972 0.38252 0.38471 0.38997 0.39197 0.39381 0.39729 0.39910 0.39941 0.40525 0.40840 0.41136 0.41305 0.41593 0.42355 0.42814 0.43250 0.43522 0.44068 0.44888 0.45183 0.45892 0.46578 0.46953 0.48107 0.49042 0.50159 0.50428 0.51076 0.51611 0.52729 0.53025 0.54100 0.54398 0.57337 0.57701 0.58215 0.59532 0.60134 0.61231 0.61335 0.62135 0.62292 0.62907 0.64194 0.64620 0.65218 0.65827 0.67078 0.67537 0.68497 0.70325 0.72270 0.73231 0.74131 0.75027 0.77144 0.78510 0.79751 0.81394 0.83362 0.85226 0.86226 0.86935 0.88742 0.89907 0.90834 0.92157 0.92790 0.94538 0.94950 0.95540 0.96163 0.97404 0.97783 0.98521 1.00208 1.00380 1.00971 1.02317 1.04276 1.04529 1.05669 1.07123 1.08114 1.09389 1.11138 1.12278 1.13941 1.15601 1.16858 1.18718 1.19260 1.20851 1.22440 1.23331 1.24473 1.26037 1.26374 1.27718 1.31903 1.35046 1.37160 1.39258 1.42550 1.45992 1.48349 1.49437 1.51462 1.71152 22.26561 22.33519 22.41444 22.48425 22.51850 22.56294 22.56457 22.57604 22.58043 22.59141 22.60023 22.62888 22.63908 22.66337 22.67230 22.67604 22.68691 22.70433 22.71227 22.71786 22.73727 22.77485 22.77647 22.79272 22.81049 41.56109 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 O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.240090 -0.753148 0.398682 0.393626 0.143588 0.097391 0.409688 -0.413285 -0.383387 -0.386309 -0.470027 -0.014975 -0.244035 -0.357628 -0.440324 0.304011 -0.243310 -0.277760 -0.260051 -0.246167 -0.345713 -0.371878 0.434397 -0.423349 -0.352869 -0.805408 0.221123 0.265293 0.292102 0.257108 0.228619 0.236232 0.224679 0.264134 0.236402 0.230444 0.225060 0.233040 0.226919 0.265470 0.273329 0.235329 0.234336 0.237062 0.234386 0.227262 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 O C C C C C C C C C C C C C C C C C C C C C C C C C -0.240090 -0.266732 0.398682 0.393626 0.143588 0.097391 0.409688 -0.121183 -0.126280 -0.157690 -0.233796 -0.014975 -0.019356 -0.093493 -0.203921 0.304011 -0.012867 -0.052700 -0.027011 -0.019247 -0.080243 -0.098548 0.434397 -0.188020 -0.118533 -0.106698 0.00000 1.20417714e+00 9.79014066e-01 2.36033787e-01 4.18413977e+02 -2.25021197e+01 2.55002963e+02 -1.27034210e+00 3.04974938e+01 1.83325876e+02 -6.9663 -0.0007 -0.0004 0.0007 2.9608 7.5067 17.6266 24.9486 30.7527 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6177 24.9158 30.7419 36.2570 49.1568 62.6603 72.8377 100.3175 127.4246 132.9058 159.6073 180.4934 210.5006 223.9760 256.1156 281.0763 296.4229 343.5945 362.9786 384.3460 406.8452 414.6556 420.8723 432.4462 459.7951 473.3575 477.1122 503.3580 510.6564 524.2149 559.9431 575.6107 600.0411 611.0839 634.1567 656.4931 666.3247 691.4978 703.8549 739.0151 745.9934 759.9556 781.3839 785.2748 785.7637 795.7319 808.5707 825.3779 844.7741 857.3219 861.0494 879.0843 889.9217 905.3185 928.2137 943.0284 961.3568 964.2968 976.2398 987.0852 987.6535 993.4915 994.8137 1000.0951 1013.0891 1013.5190 1034.5330 1046.3341 1047.4375 1080.1761 1094.3476 1123.4665 1150.2252 1155.5249 1172.0720 1175.0727 1180.6821 1186.3357 1192.8261 1198.7395 1224.1152 1236.7238 1253.8329 1267.9275 1275.2653 1284.2857 1308.6027 1319.3268 1370.7003 1372.9289 1383.0158 1398.1236 1403.4936 1410.3875 1412.0921 1428.1283 1443.5762 1455.2040 1468.5852 1471.1931 1474.0315 1478.4561 1499.1664 1518.6952 1530.9359 1573.2429 1579.8721 1587.7937 1596.6711 1604.1614 1618.4582 1630.8553 2978.8318 3016.8590 3057.0361 3089.0000 3093.5297 3118.4311 3120.6173 3124.0645 3126.3394 3127.7852 3128.2113 3135.7569 3136.4564 3144.5113 3147.5993 3154.7508 3154.9639 3159.3061 3161.0870 3164.1741 4.4942 1.0763 5.1276 4.8798 4.4337 4.3263 4.4955 4.6117 5.1066 5.9195 4.2002 4.1520 4.8628 4.6594 4.4654 4.6605 4.9539 3.2701 4.9679 3.3505 2.8792 3.3097 3.9818 2.3924 3.8164 3.3151 3.1378 6.4035 5.0645 3.6126 4.4990 5.3569 5.6321 3.9091 6.8956 4.3022 4.3907 4.3948 3.9362 3.0240 1.2892 1.9683 2.7329 2.4130 4.7325 3.6810 1.8649 1.8889 1.6599 3.2606 1.3062 1.6375 1.7558 2.8606 3.2153 1.3469 1.4081 1.4153 1.3289 1.4191 1.3387 1.3503 1.3635 1.3621 3.6221 3.0339 2.2484 2.4258 1.5804 2.2653 2.5517 1.3073 1.4665 2.2757 1.1737 1.1026 1.2292 1.1355 1.1676 2.3176 2.9535 1.9288 1.8004 1.8111 2.9937 1.6086 1.3003 1.5068 4.4134 5.6638 2.1707 1.2530 2.8936 3.6723 5.3464 2.1601 2.3629 2.4734 1.0521 1.2357 1.9999 1.1964 2.6216 3.6677 5.7680 6.0875 6.8511 7.4004 5.2459 5.9279 6.2935 6.4541 1.0375 1.0656 1.0972 1.0990 1.0942 1.0859 1.0862 1.0891 1.0852 1.0885 1.0875 1.0890 1.0923 1.0941 1.0945 1.0946 1.0991 1.0960 1.1002 1.1008 0.0008 0.0004 0.0029 0.0038 0.0063 0.0100 0.0141 0.0273 0.0489 0.0616 0.0630 0.0797 0.1270 0.1377 0.1726 0.2169 0.2565 0.2275 0.3856 0.2916 0.2808 0.3353 0.4156 0.2636 0.4754 0.4377 0.4208 0.9559 0.7781 0.5849 0.8311 1.0457 1.1948 0.8601 1.6339 1.0924 1.1486 1.2381 1.1489 0.9731 0.4227 0.6698 0.9831 0.8767 1.7216 1.3733 0.7184 0.7582 0.6979 1.4120 0.5706 0.7456 0.8193 1.3814 1.6322 0.7057 0.7667 0.7754 0.7462 0.8146 0.7694 0.7853 0.7950 0.8027 2.1903 1.8362 1.4178 1.5648 1.0216 1.5573 1.8005 0.9722 1.1432 1.7903 0.9499 0.8970 1.0096 0.9416 0.9788 1.9622 2.6076 1.7381 1.6677 1.7155 2.8685 1.5632 1.3119 1.5453 4.8855 6.2901 2.4463 1.4431 3.3582 4.3039 6.2811 2.5957 2.9012 3.0860 1.3369 1.5758 2.5602 1.5407 3.4715 4.9840 7.9651 8.8773 10.0752 10.9925 7.8795 8.9877 9.7128 10.1139 5.4239 5.7142 6.0412 6.1783 6.1695 6.2219 6.2322 6.2626 6.2491 6.2742 6.2703 6.3091 6.3307 6.3741 6.3891 6.4187 6.4460 6.4452 6.4776 6.4935 0.7664 0.3700 0.6769 0.7776 0.2219 0.3685 0.6619 0.9923 0.7124 1.3201 0.3471 2.8863 1.6919 2.4217 3.4690 2.3485 2.4665 4.5557 2.2250 0.8559 0.1349 5.7252 2.8806 5.9252 1.3340 0.1833 20.5723 0.7813 4.9857 4.9535 0.4723 10.8737 18.0655 4.7574 0.6322 3.5953 12.1941 7.2833 7.4489 19.2083 11.9093 63.5026 11.1158 25.2564 4.3103 13.9584 70.9262 15.9566 22.7011 1.2503 6.9015 11.6629 0.3695 57.3366 25.0843 0.7474 1.5562 0.8077 0.5872 5.5864 0.1044 3.3430 5.9588 3.8620 7.7177 2.5581 4.8757 5.0328 14.3340 13.1594 4.9066 14.8301 0.4985 19.9398 0.7015 1.0899 0.7353 6.8899 40.1860 4.7553 1.8091 4.7947 3.3533 16.6121 316.9752 19.2975 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