Gaussian 09 GINC-KIMIK2064 CBGUSER 000233434 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23479999999984 0 1 AuxInfo=1/0/N:6,20,19,23,15,16,13,14,21,22,9,10,11,12,17,18,2,4,5,8,3,7,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3,23.1/rA:43O1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s3;s7;s4;s4;s5;s5;s11;s12;s9;s10;s8;s8;s13s14;s15s16;s17;s18;s21s22;s2;s3;s6;s6;s6;s11;s12;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21357.inp" -scrdir="/scratch/" chk=000233434.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 000233434 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 16 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 7 3 4 6 24 5 7 25 9 10 11 12 26 27 28 8 17 18 15 31 16 32 13 29 14 30 19 33 19 34 20 35 20 36 21 37 22 38 39 40 23 41 23 42 43 1.2114 1.5553 1.5161 1.5324 1.1231 1.5124 1.5335 1.1201 1.4032 1.4033 1.403 1.4034 1.0943 1.0978 1.0975 1.497 1.4013 1.4028 1.3976 1.0889 1.3973 1.0877 1.3977 1.0886 1.3966 1.0924 1.3982 1.0888 1.3988 1.0891 1.3982 1.0887 1.3984 1.0884 1.3975 1.0916 1.3973 1.0918 1.0879 1.0875 1.3992 1.0888 1.3988 1.0889 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 5 5 7 2 2 9 3 3 11 2 2 2 26 26 27 1 1 3 7 7 17 4 4 15 4 4 16 5 5 13 5 5 14 11 11 19 12 12 19 9 9 20 10 10 20 8 8 21 8 8 22 13 13 14 15 15 16 17 17 23 18 18 23 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 4 6 24 6 24 24 5 7 25 7 25 25 9 10 10 11 12 12 26 27 28 27 28 28 3 8 8 17 18 18 15 31 31 16 32 32 13 29 29 14 30 30 19 33 33 19 34 34 20 35 35 20 36 36 21 37 37 22 38 38 14 39 39 16 40 40 23 41 41 23 42 42 22 43 43 110.0615 111.2931 107.3739 110.7213 109.5518 107.7405 110.8641 110.5209 107.8472 109.1565 109.7597 108.6541 119.5235 121.1358 119.3407 119.6785 120.648 119.6713 112.654 111.0557 110.7466 107.9298 107.1904 107.0123 122.2588 121.5115 116.2235 121.4199 118.5489 120.0176 120.2478 120.0711 119.6798 120.2516 120.0406 119.7071 119.9999 120.2357 119.7536 120.0578 119.8941 120.048 120.2515 119.777 119.9709 120.2223 119.7769 120.0009 120.2207 119.8013 119.9779 120.2232 119.8542 119.9226 119.8367 120.2915 119.8662 119.9616 119.6176 120.4188 119.7955 120.112 120.0922 119.7158 120.1393 120.1448 120.1099 119.8848 120.0051 119.9651 119.9422 120.0912 120.0992 119.9426 119.9576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 24 24 24 3 3 6 6 24 24 3 3 3 4 4 4 24 24 24 2 2 7 7 25 25 2 2 5 5 25 25 2 2 10 10 2 2 9 9 3 3 12 12 3 3 11 11 1 1 3 3 7 7 18 18 7 7 17 17 4 4 31 31 4 4 32 32 5 5 29 29 5 5 30 30 11 11 33 33 12 12 34 34 9 9 35 35 10 10 36 36 8 8 37 37 8 8 38 38 17 17 41 41 18 18 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 7 25 5 7 25 5 7 25 9 10 9 10 9 10 26 27 28 26 27 28 26 27 28 11 12 11 12 11 12 1 8 1 8 1 8 15 31 15 31 16 32 16 32 13 29 13 29 14 30 14 30 17 18 17 18 21 37 21 37 22 38 22 38 20 35 20 35 20 36 20 36 19 33 19 33 19 34 19 34 14 39 14 39 13 39 13 39 16 40 16 40 15 40 15 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 43 -58.7187 -179.8923 61.4675 178.147 56.9733 -61.6669 60.4621 -60.7115 -179.3517 111.3358 -68.6904 -125.1956 54.7782 -6.5063 173.4674 52.835 -68.3721 172.8721 -69.9209 168.872 50.1162 170.2978 49.0907 -69.6651 105.484 -73.9748 -132.5413 47.9999 -13.5564 166.9848 35.4641 -143.6409 -86.7174 94.1776 153.612 -25.4929 179.8082 -0.6134 -0.166 179.4123 -179.787 -0.1093 0.1869 179.8645 -179.8014 -0.9987 -0.3373 178.4654 179.9054 -0.2141 0.4466 -179.673 139.1557 -39.5022 -41.7321 139.61 -179.3188 -0.1739 -0.6804 178.4645 179.8555 0.3751 1.1783 -178.3021 0.0396 179.9279 -179.5404 0.3479 -0.0813 179.8603 -179.7601 0.1816 -0.0299 179.6948 -178.8384 0.8863 -0.189 179.8497 179.9307 -0.0306 0.2889 -179.9194 -179.4353 0.3564 -0.1793 -179.971 179.7819 -0.0098 0.0675 -179.964 -179.8207 0.1478 -0.0466 179.9849 -179.9882 0.0432 -0.1831 179.6627 -179.3316 0.5141 -0.8105 179.6494 178.6656 -0.8745 0.5513 -179.7362 -179.2942 0.4182 -0.0527 -179.7651 179.4868 -0.2256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 14212 LenP2D= 45311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.57D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00343 0.00444 0.00541 0.00604 0.00672 0.01453 0.01503 0.01756 0.02054 0.02057 0.02065 0.02080 0.02083 0.02087 0.02088 0.02089 0.02101 0.02105 0.02106 0.02106 0.02108 0.02110 0.02112 0.02113 0.02114 0.02115 0.02117 0.02118 0.02120 0.02132 0.02153 0.02179 0.03520 0.03890 0.04577 0.04867 0.05378 0.05501 0.05598 0.05904 0.06378 0.15412 0.15856 0.15876 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16017 0.16032 0.16067 0.16981 0.17728 0.18215 0.20639 0.21972 0.21994 0.22000 0.22001 0.22014 0.22031 0.22583 0.23408 0.23488 0.23757 0.24927 0.25031 0.25472 0.26334 0.28983 0.29456 0.29835 0.30989 0.31334 0.31653 0.31873 0.33651 0.34064 0.34328 0.34357 0.34551 0.34684 0.34874 0.34921 0.34939 0.34945 0.34946 0.34952 0.34960 0.34984 0.35029 0.35056 0.35098 0.35203 0.35745 0.41573 0.41612 0.41623 0.41653 0.41717 0.41981 0.45236 0.45267 0.45349 0.45508 0.45675 0.45821 0.45883 0.45929 0.45975 0.46068 0.46115 0.49731 0.77773 RFO step: Lambda=-4.77076380D-08. 1 2 0.00134429 0.00000069 0.00000025 0.00000006 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 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 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 2.39765 2.97257 2.89172 2.92982 2.09045 2.90684 2.91792 2.09022 2.67821 2.68358 2.67788 2.68171 2.09084 2.08453 2.08707 2.83984 2.68596 2.68859 2.67117 2.07266 2.66852 2.07350 2.66953 2.07372 2.66850 2.07180 2.67141 2.07098 2.67283 2.07121 2.67095 2.07124 2.67343 2.07179 2.66683 2.06760 2.66037 2.06934 2.07085 2.07096 2.67281 2.07004 2.67669 2.07016 2.07087 1.93327 1.93965 1.85922 1.94831 1.89846 1.88151 1.95788 1.93674 1.87590 1.89244 1.89194 1.90803 2.10428 2.11617 2.06274 2.10253 2.10604 2.07424 1.94950 1.93540 1.92359 1.88986 1.87704 1.88627 2.09302 2.09714 2.09272 2.14812 2.05798 2.07704 2.11327 2.07997 2.08994 2.11221 2.09082 2.08010 2.10743 2.08625 2.08923 2.10253 2.08612 2.09449 2.09597 2.09131 2.09589 2.10016 2.08959 2.09343 2.09705 2.09139 2.09474 2.09751 2.09224 2.09343 2.10057 2.10182 2.08053 2.10508 2.05987 2.11823 2.08604 2.09823 2.09892 2.08359 2.10016 2.09944 2.09732 2.09197 2.09389 2.09417 2.09486 2.09416 2.09213 2.09498 2.09607 -0.95587 -3.07563 1.12215 -3.13225 1.03117 -1.05423 1.10597 -1.01379 -3.09919 1.91760 -1.22259 -2.19413 0.94886 -0.12020 3.02279 1.02324 -1.08649 3.10873 -1.14464 3.02882 0.94085 3.05456 0.94484 -1.14314 1.86730 -1.24450 -2.27091 0.90048 -0.20128 2.97011 0.59359 -2.57438 -1.56413 1.55109 2.65965 -0.50832 3.14156 -0.00518 -0.00139 3.13506 3.14013 -0.01268 -0.00010 3.13028 -3.10653 0.00973 0.00580 3.12206 3.10755 -0.04417 -0.00472 3.12674 2.97853 -0.15266 -0.13662 3.01537 -3.13597 -0.01944 -0.00489 3.11165 -3.13983 0.00169 0.01173 -3.12994 0.00201 -3.14147 -3.13440 0.00530 0.00096 3.13814 -3.12949 0.00769 -0.00413 3.13152 -3.12034 0.01530 0.00197 3.13924 -3.12944 0.00782 0.00127 -3.13943 -3.13436 0.00813 -0.00021 3.14049 -3.13746 0.00323 -0.00112 -3.14062 -3.14082 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0.00001 0.00000 0.00000 -0.00003 0.00002 0.00046 0.00038 0.00057 0.00044 0.00037 0.00055 0.00047 0.00040 0.00058 0.00056 0.00094 0.00066 0.00104 0.00058 0.00096 0.00012 0.00022 0.00005 -0.00003 0.00006 -0.00010 0.00005 0.00014 -0.00002 0.00019 0.00026 0.00022 0.00029 -0.00008 -0.00002 -0.00094 -0.00115 -0.00108 -0.00128 -0.00087 -0.00107 0.00004 0.00022 -0.00033 -0.00015 -0.00012 -0.00007 0.00024 0.00030 -0.00004 0.00015 -0.00010 0.00009 -0.00003 -0.00010 0.00003 -0.00004 0.00082 0.00055 0.00102 0.00076 -0.00024 -0.00013 0.00002 0.00014 0.00013 0.00017 -0.00012 -0.00008 0.00023 0.00015 0.00005 -0.00004 -0.00006 -0.00001 -0.00011 -0.00007 0.00009 0.00012 -0.00010 -0.00006 0.00004 0.00006 0.00011 0.00013 -0.00001 -0.00015 -0.00005 -0.00019 -0.00005 0.00009 -0.00007 0.00007 -0.00004 -0.00014 0.00005 -0.00006 -0.00005 0.00006 -0.00009 0.00001 0.00005 0.00015 -0.00006 0.00004 0.00014 -0.00003 0.00010 -0.00007 -0.00003 0.00005 -0.00013 -0.00005 -0.00006 -0.00014 0.00010 0.00002 -0.00010 -0.00027 0.00004 0.00014 0.00007 -0.00005 0.00011 0.00007 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00007 0.00011 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00013 0.00002 -0.00004 -0.00008 -0.00003 0.00000 0.00012 -0.00004 0.00025 -0.00006 -0.00007 -0.00022 0.00006 -0.00002 -0.00004 -0.00006 0.00006 0.00000 -0.00014 0.00000 0.00001 0.00001 0.00002 0.00011 0.00001 0.00014 -0.00016 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00042 0.00044 0.00057 0.00042 0.00044 0.00057 0.00043 0.00045 0.00058 0.00065 0.00103 0.00071 0.00109 0.00064 0.00102 0.00014 0.00022 0.00008 0.00002 0.00010 -0.00004 0.00011 0.00018 0.00004 0.00021 0.00031 0.00021 0.00030 -0.00012 -0.00002 -0.00119 -0.00137 -0.00128 -0.00146 -0.00104 -0.00122 0.00001 0.00021 -0.00036 -0.00016 -0.00011 -0.00006 0.00027 0.00031 -0.00003 0.00016 -0.00013 0.00006 -0.00003 -0.00008 0.00007 0.00002 0.00112 0.00080 0.00130 0.00098 -0.00029 -0.00012 0.00002 0.00020 0.00021 0.00020 -0.00009 -0.00010 0.00025 0.00016 0.00005 -0.00004 -0.00007 -0.00002 -0.00011 -0.00007 0.00009 0.00013 -0.00010 -0.00006 0.00003 0.00004 0.00008 0.00009 0.00002 -0.00013 -0.00002 -0.00017 -0.00008 0.00007 -0.00008 0.00006 -0.00004 -0.00014 0.00006 -0.00005 -0.00005 0.00006 -0.00009 0.00001 0.00003 0.00016 -0.00014 -0.00001 0.00011 -0.00001 0.00012 0.00000 -0.00002 0.00004 -0.00015 -0.00009 -0.00005 -0.00011 0.00006 0.00001 2.39755 2.97230 2.89176 2.92996 2.09052 2.90680 2.91803 2.09029 2.67819 2.68359 2.67785 2.68170 2.09083 2.08448 2.08700 2.83995 2.68591 2.68857 2.67115 2.07266 2.66851 2.07349 2.66953 2.07373 2.66850 2.07178 2.67139 2.07097 2.67283 2.07120 2.67093 2.07123 2.67344 2.07178 2.66683 2.06763 2.66039 2.06930 2.07084 2.07095 2.67279 2.07003 2.67669 2.07016 2.07087 1.93340 1.93967 1.85919 1.94823 1.89843 1.88151 1.95800 1.93670 1.87615 1.89238 1.89187 1.90782 2.10433 2.11615 2.06270 2.10248 2.10610 2.07424 1.94935 1.93540 1.92360 1.88987 1.87705 1.88638 2.09303 2.09728 2.09256 2.14810 2.05799 2.07705 2.11330 2.07993 2.08994 2.11224 2.09082 2.08008 2.10745 2.08624 2.08923 2.10251 2.08616 2.09447 2.09596 2.09131 2.09590 2.10018 2.08957 2.09343 2.09705 2.09140 2.09474 2.09750 2.09224 2.09343 2.10057 2.10186 2.08050 2.10508 2.05986 2.11825 2.08602 2.09822 2.09894 2.08358 2.10015 2.09946 2.09732 2.09195 2.09390 2.09416 2.09486 2.09417 2.09213 2.09496 2.09610 -0.95545 -3.07519 1.12273 -3.13183 1.03161 -1.05366 1.10640 -1.01334 -3.09861 1.91825 -1.22156 -2.19341 0.94996 -0.11956 3.02381 1.02338 -1.08627 3.10880 -1.14462 3.02892 0.94080 3.05467 0.94502 -1.14309 1.86751 -1.24418 -2.27071 0.90078 -0.20141 2.97008 0.59240 -2.57575 -1.56541 1.54964 2.65860 -0.50954 3.14157 -0.00497 -0.00174 3.13490 3.14003 -0.01274 0.00017 3.13059 -3.10656 0.00989 0.00567 3.12212 3.10753 -0.04425 -0.00465 3.12677 2.97965 -0.15186 -0.13533 3.01635 -3.13626 -0.01955 -0.00486 3.11185 -3.13963 0.00188 0.01163 -3.13004 0.00226 -3.14131 -3.13436 0.00526 0.00089 3.13811 -3.12960 0.00762 -0.00404 3.13165 -3.12045 0.01524 0.00200 3.13927 -3.12936 0.00791 0.00129 -3.13955 -3.13439 0.00796 -0.00028 3.14056 -3.13755 0.00329 -0.00116 -3.14076 -3.14077 0.00281 -0.00039 3.13921 -3.13761 0.00199 -0.00532 3.13266 -3.12233 0.01565 -0.00818 3.13453 3.13350 -0.00698 0.00887 -3.13640 -3.12910 0.00881 -0.00214 -3.14005 3.13834 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.005557 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.925797e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 7 3 4 6 24 5 7 25 9 10 11 12 26 27 28 8 17 18 15 31 16 32 13 29 14 30 19 33 19 34 20 35 20 36 21 37 22 38 39 40 23 41 23 42 43 1.2688 1.573 1.5302 1.5504 1.1062 1.5382 1.5441 1.1061 1.4172 1.4201 1.4171 1.4191 1.1064 1.1031 1.1044 1.5028 1.4213 1.4227 1.4135 1.0968 1.4121 1.0972 1.4127 1.0974 1.4121 1.0963 1.4136 1.0959 1.4144 1.096 1.4134 1.0961 1.4147 1.0963 1.4112 1.0941 1.4078 1.0951 1.0958 1.0959 1.4144 1.0954 1.4164 1.0955 1.0959 -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 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 3 3 3 4 4 6 2 2 2 5 5 7 2 2 9 3 3 11 2 2 2 26 26 27 1 1 3 7 7 17 4 4 15 4 4 16 5 5 13 5 5 14 11 11 19 12 12 19 9 9 20 10 10 20 8 8 21 8 8 22 13 13 14 15 15 16 17 17 23 18 18 23 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 4 6 24 6 24 24 5 7 25 7 25 25 9 10 10 11 12 12 26 27 28 27 28 28 3 8 8 17 18 18 15 31 31 16 32 32 13 29 29 14 30 30 19 33 33 19 34 34 20 35 35 20 36 36 21 37 37 22 38 38 14 39 39 16 40 40 23 41 41 23 42 42 22 43 43 110.7683 111.1338 106.5257 111.6299 108.7739 107.8026 112.1782 110.9671 107.4814 108.4287 108.4 109.3222 120.5661 121.2477 118.1861 120.4662 120.6671 118.8452 111.6979 110.8904 110.2135 108.2808 107.5462 108.0756 119.9213 120.1575 119.9039 123.0782 117.9138 119.0053 121.0813 119.1732 119.7448 121.0209 119.7951 119.181 120.7466 119.5334 119.7042 120.4661 119.5259 120.0055 120.0901 119.8235 120.0855 120.3302 119.7244 119.9449 120.1521 119.828 120.0198 120.1785 119.8766 119.9444 120.3538 120.4254 119.2056 120.6122 118.0221 121.3658 119.5211 120.2196 120.2594 119.3809 120.3302 120.2888 120.1673 119.8613 119.971 119.987 120.0266 119.9864 119.8702 120.0333 120.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 6 24 24 24 3 3 6 6 24 24 3 3 3 4 4 4 24 24 24 2 2 7 7 25 25 2 2 5 5 25 25 2 2 10 10 2 2 9 9 3 3 12 12 3 3 11 11 1 1 3 3 7 7 18 18 7 7 17 17 4 4 31 31 4 4 32 32 5 5 29 29 5 5 30 30 11 11 33 33 12 12 34 34 9 9 35 35 10 10 36 36 8 8 37 37 8 8 38 38 17 17 41 41 18 18 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 7 25 5 7 25 5 7 25 9 10 9 10 9 10 26 27 28 26 27 28 26 27 28 11 12 11 12 11 12 1 8 1 8 1 8 15 31 15 31 16 32 16 32 13 29 13 29 14 30 14 30 17 18 17 18 21 37 21 37 22 38 22 38 20 35 20 35 20 36 20 36 19 33 19 33 19 34 19 34 14 39 14 39 13 39 13 39 16 40 16 40 15 40 15 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 -54.7675 -176.2207 64.2947 -179.4649 59.0818 -60.4027 63.3673 -58.0859 -177.5704 109.8705 -70.0495 -125.7141 54.3659 -6.887 173.193 58.6272 -62.2511 178.1169 -65.5831 173.5386 53.9065 175.0134 54.1351 -65.4969 106.9884 -71.3043 -130.1138 51.5936 -11.5327 170.1746 34.0101 -147.501 -89.6178 88.8711 152.3866 -29.1245 179.9982 -0.2966 -0.0794 179.6258 179.9163 -0.7264 -0.0055 179.3518 -177.9909 0.5576 0.3326 178.8811 178.0496 -2.5307 -0.2704 179.1493 170.6573 -8.7468 -7.8279 172.7679 -179.6779 -1.1136 -0.28 178.2843 -179.8991 0.0968 0.6718 -179.3323 0.1154 -179.9928 -179.5881 0.3036 0.0548 179.8021 -179.3064 0.4409 -0.2365 179.4229 -178.7825 0.8769 0.1129 179.865 -179.304 0.4482 0.0728 -179.8758 -179.5857 0.4657 -0.0119 179.9368 -179.7635 0.1852 -0.0644 -179.9441 -179.9559 0.1644 -0.0195 179.8602 -179.7666 0.1131 -0.3065 179.4787 -178.8882 0.897 -0.4747 179.5959 179.5295 -0.3999 0.5092 -179.7047 -179.2758 0.5102 -0.1196 -179.9055 179.8098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23479999999984 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6.223820 5.806140 5.524490 6.181419 2.471199 3.186221 1.790709 0.000000 4.024593 2.192432 3.537262 2.755158 4.764969 1.104430 4.054592 5.216713 3.637768 3.296786 5.676469 5.367966 6.899385 6.646655 4.695421 4.435418 5.929112 5.995188 7.325313 5.033263 7.175155 7.224698 7.747090 2.536113 3.786118 1.783462 1.786771 0.000000 5.033163 3.743183 2.762984 3.513945 2.178390 4.834947 3.970471 4.326918 4.221399 3.398728 1.097367 3.437074 2.176264 3.916069 4.748257 4.030004 3.756307 5.734549 3.440778 4.668368 4.851582 6.504506 6.136449 4.434595 2.362136 4.662944 5.415131 5.639368 0.000000 2.560744 3.204858 2.769139 4.021004 2.179291 4.455570 2.771359 3.919165 4.115273 5.219199 3.435770 1.096348 3.920384 2.178174 5.344064 6.234825 4.707903 4.700913 3.444313 6.293631 5.957816 5.953579 6.495927 2.614770 3.816714 5.191164 4.422949 5.088472 4.343623 0.000000 4.758934 2.753687 3.755695 2.174164 3.586326 3.947973 4.804576 6.225717 1.096803 3.429215 4.260852 3.521373 4.791267 4.146110 2.177015 3.914301 6.774206 7.287047 4.744605 3.441582 8.182882 8.610266 9.007653 2.347144 4.460094 4.679974 4.616384 3.881805 4.764716 3.560990 0.000000 5.252640 2.782017 3.162513 2.183835 3.973432 2.906526 4.455760 5.183540 3.433329 1.097248 4.011243 5.196855 5.236436 6.191131 3.915176 2.170013 5.067814 6.442494 6.213918 3.438440 6.235719 7.392111 7.304902 3.836444 2.570951 2.329572 3.889806 3.291918 3.415352 5.586397 4.341969 0.000000 6.613380 5.627238 4.741211 5.200867 3.449194 6.984709 5.762561 6.114341 5.280397 5.296778 2.176353 3.919968 1.095917 3.438544 5.463224 5.477108 5.558779 7.394076 2.180065 5.561461 6.448504 8.086021 7.672474 5.976054 4.709010 7.008670 7.536584 7.687517 2.501500 5.016284 5.593874 5.638257 0.000000 4.997863 5.278398 4.743877 5.546510 3.447698 6.723397 5.015522 5.840709 5.181538 6.606230 3.914874 2.174894 3.437595 1.096039 5.972557 7.244986 6.250325 6.634210 2.179331 6.968618 7.328601 7.661747 7.975621 4.775693 5.582870 7.367893 6.856256 7.286370 5.012102 2.503832 4.595297 7.159885 4.346370 0.000000 7.140087 4.736992 5.638150 3.453062 5.263814 5.772947 6.962650 8.255209 2.177294 3.914077 5.310680 5.407895 5.497503 5.591350 1.096055 3.437100 8.503005 9.464870 5.637867 2.179255 9.869315 10.706880 10.891548 4.701312 6.005803 6.202123 6.673618 5.536042 5.576356 5.769386 2.502866 5.011223 5.900658 6.065146 0.000000 7.469317 4.747204 5.250447 3.454734 5.522379 5.113446 6.715686 7.487486 3.913843 2.176797 5.097845 6.611420 5.875323 7.228051 3.436652 1.096345 7.202475 8.818703 6.907669 2.179868 8.310519 9.740653 9.516495 5.590777 4.760582 4.684330 6.188483 5.139641 4.462185 7.188932 5.010634 2.493252 5.927864 8.171394 4.345783 0.000000 4.061989 4.174141 2.703334 4.839972 3.027765 4.682820 2.813476 2.189161 5.933524 4.861518 3.050038 4.143809 4.169829 5.023659 6.858650 5.950651 1.094126 3.448048 5.040380 6.871088 2.166909 3.922921 3.434569 4.855828 2.118594 4.376951 4.753699 5.756412 2.738510 4.620428 6.278208 4.354589 4.664102 5.973967 7.771256 6.303751 0.000000 2.450009 5.007351 4.198992 6.477983 4.983808 4.930452 2.665321 2.165003 7.389934 7.187656 6.074554 5.099975 7.073304 6.253548 8.744076 8.571653 3.432323 1.095050 7.154938 9.274430 3.919244 2.187664 3.447704 4.961741 4.597123 5.236164 4.076047 5.827936 6.364570 4.574097 7.183001 6.821039 7.978325 6.646681 9.502078 9.220600 4.340689 0.000000 6.609629 6.221306 5.479512 6.029121 3.941728 7.736626 6.166983 6.725263 5.697010 6.648983 3.442792 3.445236 2.181444 2.182547 6.037353 6.943469 6.597332 7.772043 1.095846 6.660969 7.538780 8.588803 8.487005 6.114219 5.924111 8.097219 8.112428 8.360589 4.346482 4.349736 5.526864 7.191920 2.514592 2.513724 6.138134 7.659639 5.998217 8.102976 0.000000 8.231560 5.481260 6.217146 3.951046 6.052945 6.225445 7.724376 8.774503 3.444758 3.444421 5.674088 6.710561 6.005003 6.992994 2.182455 2.183198 8.686604 10.107079 6.667970 1.095903 9.931415 11.191874 11.115695 5.926361 6.129641 6.214642 7.294705 6.038700 5.455357 7.276403 4.348244 4.342745 6.063710 7.729115 2.515176 2.514705 7.789924 10.356560 7.197055 0.000000 5.829337 6.544549 5.102891 7.289998 5.398549 6.777980 4.742536 3.448491 8.421241 7.175165 5.288328 6.308470 6.114051 7.013493 9.315317 8.200663 2.175060 3.919875 6.931669 9.220860 1.095417 3.442859 2.179088 7.188556 4.512553 6.332075 6.632792 7.866097 4.919462 6.704153 8.753983 6.498084 6.383385 7.853375 10.234305 8.369776 2.490557 5.014578 7.723201 10.079981 0.000000 4.871925 7.131849 6.055078 8.493763 6.720135 6.975494 4.680254 3.450583 9.533028 8.941567 7.477532 7.001370 8.391569 7.967783 10.808486 10.287252 3.924525 2.173815 8.617839 11.155115 3.442723 1.095484 2.181158 7.289129 6.105077 6.974923 6.188362 7.943428 7.584881 6.700697 9.454400 8.375942 9.112835 8.403688 11.633667 10.762518 5.018386 2.526005 9.475872 12.200305 4.348146 0.000000 6.141091 7.724314 6.387727 8.810353 6.873274 7.707321 5.437748 3.936121 9.945372 8.929003 7.166016 7.473839 7.999497 8.274395 11.037588 10.126682 3.441449 3.438702 8.521149 11.124979 2.180123 2.182648 1.095859 8.160642 6.067071 7.409908 7.206969 8.773453 7.019173 7.541552 10.089617 8.238789 8.454043 8.906330 11.933476 10.400211 4.336710 4.356938 9.311135 12.075618 2.510114 2.513482 0.000000 0.4179048 0.1702876 0.1496115 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 14156 LenP2D= 44938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.23D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 264 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.920531378771 -924.055938245156 -0.135406866385 -924.205949763337 -0.150011518181 -923.174185153720 1.031764609617 -924.171755874037 -0.997570720317 -924.297597347545 -0.125841473508 -924.298740779754 -0.001143432209 -924.299109217388 -0.000368437633 -924.299159451671 -0.000050234283 -924.299414792254 -0.000255340583 -924.299423098590 -0.000008306336 -924.299419152657 0.000003945933 -924.299424022447 -0.000004869790 -924.299424167059 -0.000000144612 -924.299424169653 -0.000000002595 -924.299424169884 -0.000000000231 -924.299424169943 -0.000000000059 -924.299424169913 0.000000000029 -924.299424170 18 9.204917468233e+02 -5.753934778634e+03 2.106332161084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. -1.33117583e-01 8.15024162e-02 -1.01183825e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 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 0.000382802 -0.004524770 0.077018291 0.001929500 0.000984915 0.009729600 -0.000454775 -0.008420216 -0.005744820 -0.006075881 0.003589123 0.010640220 -0.004548246 -0.004724848 -0.003897394 -0.002847368 -0.005125421 0.007740612 -0.002909074 0.001964566 -0.070632581 0.006625684 -0.000765870 0.007037177 0.001179995 0.001791702 0.002963379 -0.003612365 -0.001519286 -0.001899166 0.000185722 -0.000411186 -0.004249022 -0.001672590 -0.002558007 0.008678241 0.003475046 0.002745116 -0.009673676 0.001601198 0.005601089 0.008121253 0.009166504 0.003965609 0.003750849 -0.001222149 -0.004568572 -0.008990478 0.007371875 0.004152174 -0.008042081 -0.003077247 -0.004757204 0.008715843 0.004014469 0.009551572 -0.000952075 0.008746394 -0.000256766 -0.004963162 0.000183332 0.006396070 -0.007362164 -0.006834732 -0.005768536 0.004493565 -0.009786934 0.001063192 -0.006195971 -0.001396618 -0.002932066 -0.009446899 0.001566624 0.004477227 0.007280041 -0.002460821 -0.001950696 -0.007171587 -0.003542038 0.000392463 0.001992505 0.003828186 -0.002528294 0.001299154 -0.001268816 -0.003803465 -0.003585562 -0.001322715 -0.000522344 0.001864628 -0.001243302 0.001854347 0.004530326 -0.004916288 -0.002811933 -0.002350989 0.001680943 0.001615763 -0.004390925 0.000441068 0.002946338 0.003624946 0.004466914 0.001932186 0.001654350 0.000196543 -0.002431002 -0.004856975 0.001805948 0.001048255 -0.000543082 0.001248694 -0.001094321 0.002119388 0.002047511 0.005038713 -0.000692550 0.004903802 -0.000363499 -0.003056318 -0.000424633 0.002960606 -0.003469232 -0.003684031 -0.002530132 0.001124392 -0.003748134 0.000297408 -0.002212050 0.077018291 0.010241060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.312771231158 -924.312788736268 -0.000017505111 -924.312784300571 0.000004435698 -924.312789281703 -0.000004981132 -924.312789428731 -0.000000147028 -924.312789437065 -0.000000008334 -924.312789437990 -0.000000000925 -924.312789437992 -0.000000000002 -924.312789438036 -0.000000000044 -924.312789438 9 9.193720137570e+02 -5.704734300923e+03 2.082486385983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. (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 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-0.00521 -0.00647 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13252 0.85914 0.97213 0.87923 1.33984 0.97089 1.05808 0.44573 0.35779 0.21089 1.17432 0.81397 0.71936 0.66006 0.85163 0.85697 0.90974 0.04869 0.07452 0.15492 1.17429 0.81385 0.71720 0.69887 0.85780 0.86696 0.91377 0.07233 0.07535 0.18997 1.17442 0.81389 0.75520 0.41065 0.89984 0.78928 0.88584 -0.15320 0.08888 -0.21949 1.17441 0.81388 0.75403 0.40214 0.78316 0.87080 0.92145 0.16071 -0.11311 -0.28572 1.17424 0.81427 0.72276 0.71957 0.92223 0.86479 0.92142 0.23442 0.15272 0.22136 1.17465 0.81364 0.78598 0.43143 0.93109 0.65885 0.85735 0.04738 0.18016 0.02408 1.17437 0.81380 0.75249 0.48752 0.90525 0.78874 0.90861 -0.12063 0.20090 -0.21754 1.17440 0.81401 0.75314 0.56268 0.90693 0.79308 0.91014 0.07281 0.22306 0.23147 1.17437 0.81401 0.74960 0.55158 0.91922 0.80283 0.89579 0.15782 0.23123 0.11203 1.17439 0.81401 0.75300 0.55615 0.78843 0.90280 0.92077 0.22164 0.11575 0.17867 1.17437 0.81400 0.75047 0.56851 0.78584 0.89644 0.93557 0.20520 0.06253 0.20683 1.17442 0.81412 0.75538 0.52534 0.78062 0.89322 0.93025 0.21681 0.04036 0.09771 1.17442 0.81411 0.75482 0.53197 0.77755 0.89941 0.92692 0.20445 0.07374 0.07583 1.17442 0.81413 0.75539 0.52279 0.92143 0.78888 0.89235 0.11553 0.21654 0.02283 1.17441 0.81412 0.75388 0.53202 0.90522 0.79067 0.90840 -0.01878 0.21754 0.17168 1.17440 0.81393 0.75478 0.57271 0.94257 0.75214 0.91139 0.11117 0.22189 0.09621 1.17440 0.81398 0.75528 0.55978 0.91431 0.73889 0.94957 0.02976 0.21725 0.20401 1.17442 0.81416 0.75497 0.53920 0.78359 0.91144 0.90730 0.22994 0.15324 -0.02306 1.17442 0.81417 0.75435 0.53717 0.92117 0.78958 0.89246 0.11737 0.19150 0.05469 1.17440 0.81410 0.75374 0.53187 0.91128 0.76538 0.93074 -0.03396 0.24219 0.16314 1.17441 0.81413 0.75451 0.53697 0.93725 0.75986 0.90965 0.10642 0.22991 0.01057 1.17445 0.81412 0.75913 0.53524 0.93678 0.74469 0.91013 0.11545 0.22585 0.01032 0.51427 0.23557 0.51615 0.25343 0.51221 0.28639 0.51068 0.24187 0.51002 0.25806 0.51654 0.25993 0.51342 0.21814 0.51622 0.25282 0.51779 0.25799 0.51626 0.25991 0.51613 0.25936 0.51637 0.26080 0.51671 0.26236 0.51759 0.24244 0.51012 0.21306 0.51597 0.25684 0.51616 0.25820 0.51555 0.25378 0.51538 0.25143 0.51535 0.25121 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 O 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 -0.226239 -0.264174 -0.380391 0.554701 0.518255 -0.747788 0.095381 0.306491 -0.441724 -0.408476 -0.425609 -0.399759 -0.228229 -0.233224 -0.224279 -0.249158 -0.351192 -0.357242 -0.245216 -0.246897 -0.252876 -0.233682 -0.226158 0.250158 0.230420 0.201402 0.247448 0.231919 0.223524 0.268438 0.230957 0.224218 0.223835 0.224512 0.222827 0.220930 0.239968 0.276816 0.227185 0.225638 0.230665 0.233182 0.233443 0.00000 -3.54221384e-01 2.49018643e-01 -1.06329156e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9003 0.6329 -2.7026 2.9181 -119.0520 -134.9394 -129.1236 3.9610 3.7155 2.6736 8.6530 -7.2344 -1.4186 3.9610 3.7155 2.6736 -76.3917 57.8365 -32.3777 17.4899 21.5358 -15.3232 7.6782 17.0940 -1.4898 13.4628 -6021.6196 -2364.1453 -1210.7601 228.2531 123.0315 373.4061 21.8302 177.6866 32.5086 -1693.8159 -1250.5445 -564.1356 -4.0296 25.9044 54.5420 0 -924.3127894 5.939E-9 1.9E-5 6.4332731,-5.3785889,-1.0546842,2.9449057,2.7623883,1.9877416 C01 [X(C22H20O1)] -0.3542214 0.2490186 -1.0632916 @ 0.000015992 -0.000006387 -0.000017963 -0.000048181 0.000074578 -0.000059283 0.000096650 0.000003581 0.000032278 0.000016262 -0.000031375 0.000040228 -0.000020040 -0.000008918 0.000008896 -0.000006869 -0.000084928 0.000036187 -0.000026160 -0.000026621 0.000026828 -0.000019222 0.000022648 -0.000005430 0.000004313 0.000010983 -0.000026298 0.000005872 0.000011538 -0.000012502 0.000007880 -0.000012078 0.000016117 0.000001861 -0.000008887 0.000006824 0.000008289 0.000010649 0.000007858 0.000000971 -0.000000692 -0.000008778 0.000000487 -0.000009620 -0.000000055 -0.000005807 -0.000004779 -0.000006214 -0.000002444 -0.000004448 0.000019490 0.000005019 -0.000009035 0.000006586 -0.000011052 0.000004908 0.000002082 0.000004426 0.000003651 0.000006647 -0.000000432 0.000008462 -0.000000060 -0.000008932 0.000004945 -0.000010472 0.000002502 -0.000002375 0.000003765 -0.000002069 0.000013595 0.000022591 -0.000030395 0.000002829 -0.000031579 0.000004172 0.000012791 -0.000001123 0.000010103 0.000003494 -0.000019564 -0.000014571 0.000020809 -0.000020764 -0.000003706 0.000003283 0.000000663 -0.000001256 0.000001310 -0.000005362 -0.000002881 -0.000004345 -0.000000721 0.000003045 0.000008145 -0.000003612 -0.000004951 0.000000901 0.000008472 0.000000308 -0.000006667 0.000002384 -0.000004773 -0.000004986 -0.000000484 -0.000000175 0.000006216 0.000006588 0.000011549 0.000001062 -0.000009095 0.000004330 0.000001299 -0.000019566 0.000003571 -0.000008637 0.000005937 -0.000004147 0.000006111 0.000004367 0.000001883 -0.000003399 0.000002742 0.000003158 -0.000001383 -0.000005463 0.000005416 0.000001772 -0.000003141 280.23479999999984 AuxInfo=1/0/N:6,20,19,23,15,16,13,14,21,22,9,10,11,12,17,18,2,4,5,8,3,7,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3,23.1/rA:43O1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s3;s7;s4;s4;s5;s5;s11;s12;s9;s10;s8;s8;s13s14;s15s16;s17;s18;s21s22;s2;s3;s6;s6;s6;s11;s12;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000233434 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23479999999984 0 1 AuxInfo=1/0/N:6,20,19,23,15,16,13,14,21,22,9,10,11,12,17,18,2,4,5,8,3,7,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3,23.1/rA:43O1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s3;s7;s4;s4;s5;s5;s11;s12;s9;s10;s8;s8;s13s14;s15s16;s17;s18;s21s22;s2;s3;s6;s6;s6;s11;s12;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22094.inp" -scrdir="/scratch/" chk=000233434-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 000233434 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 16 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 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 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 (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| 0.000324 0.000070 0.091122 0.026356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.830537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1778.5630881868 270 632 270 80 80 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 43 43 43 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 0 280.23479999999984 AuxInfo=1/0/N:6,20,19,23,15,16,13,14,21,22,9,10,11,12,17,18,2,4,5,8,3,7,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3,23.1/rA:43O1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s3;s7;s4;s4;s5;s5;s11;s12;s9;s10;s8;s8;s13s14;s15s16;s17;s18;s21s22;s2;s3;s6;s6;s6;s11;s12;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.862817 0.000000 2.438956 1.573016 0.000000 4.334273 1.530235 2.554026 0.000000 3.226528 2.582120 1.538236 2.999108 0.000000 3.209026 1.550396 2.576180 2.548406 3.949486 0.000000 1.268780 2.568442 1.544099 3.919468 2.500424 3.038788 0.000000 2.404976 3.903847 2.637475 5.139718 3.387901 4.139080 1.502778 0.000000 5.059958 2.560455 3.572320 1.417245 3.527585 3.685885 4.858945 6.185177 0.000000 5.319837 2.571533 3.224502 1.420090 3.742288 3.093327 4.660338 5.611329 2.434442 0.000000 4.573475 3.574749 2.566070 3.486077 1.417075 4.887299 3.671211 4.207988 3.949719 3.788913 0.000000 3.224565 3.260017 2.570370 3.769693 1.419102 4.675047 2.996278 3.989035 3.870204 4.804199 2.441786 0.000000 5.597578 4.767570 3.869253 4.518335 2.459786 6.181880 4.832369 5.318995 4.607545 4.861178 1.412655 2.824080 0.000000 4.559260 4.534591 3.869801 4.739532 2.457639 6.014015 4.339087 5.144967 4.538661 5.687654 2.818849 1.412108 2.443232 0.000000 6.449910 3.866298 4.769004 2.464762 4.562374 4.859520 6.160017 7.405799 1.413520 2.818044 4.610660 4.947280 5.030792 5.340749 0.000000 6.654807 3.872399 4.511774 2.465287 4.728817 4.424805 6.002407 6.930428 2.817515 1.412119 4.471101 5.707907 5.262683 6.347028 2.441555 0.000000 3.701769 4.504567 3.056762 5.442168 3.563839 4.825224 2.571016 1.421348 6.551094 5.610175 3.896257 4.451767 4.971003 5.415278 7.604027 6.805716 0.000000 2.816501 4.986121 3.917473 6.354262 4.659079 4.989252 2.506866 1.422742 7.362454 6.898528 5.559084 4.997069 6.578010 6.107833 8.648820 8.254533 2.450618 0.000000 5.596318 5.165201 4.383710 5.062189 2.845882 6.665794 5.106733 5.720832 4.875775 5.717656 2.448761 2.451891 1.413650 1.414401 5.383610 6.156638 5.642395 6.821215 0.000000 7.144490 4.385360 5.158342 2.855144 5.082788 5.165474 6.651674 7.734942 2.450065 2.450314 4.847469 5.774591 5.345981 6.199087 1.413407 1.414721 7.720485 9.048973 6.007925 0.000000 4.858799 5.890225 4.466530 6.816032 4.897535 6.076412 3.855593 2.457445 7.946058 6.874854 5.070514 5.708788 5.997455 6.544020 8.962089 8.022739 1.411224 2.824497 6.677006 9.001279 0.000000 4.222643 6.263082 5.092672 7.561079 5.744133 6.202683 3.812182 2.458863 8.624670 7.957317 6.437378 6.144978 7.386087 7.130286 9.861432 9.279832 2.829041 1.407806 7.701620 10.160539 2.449968 0.000000 5.070355 6.647468 5.316940 7.762779 5.845616 6.673087 4.341987 2.840264 8.883466 7.949577 6.234796 6.451235 7.137032 7.324752 10.003708 9.180005 2.449114 2.445716 7.641081 10.142179 1.414388 1.416444 0.000000 2.571260 1.106218 2.165185 2.157526 2.809283 2.162447 2.746183 4.232677 2.616226 3.460615 4.011540 2.970935 5.013588 4.225126 4.027029 4.620913 5.059669 5.143123 5.105557 4.852036 6.443701 6.507004 7.066244 0.000000 3.286275 2.177879 1.106096 2.800523 2.159566 2.787452 2.176678 2.735452 4.026002 2.949400 2.621425 3.454624 4.030769 4.614534 5.033980 4.218218 2.696368 4.102151 4.849281 5.117990 4.032882 5.079068 5.053500 3.066206 0.000000 3.880185 2.212762 2.832451 2.870441 4.264895 1.106426 3.398803 4.183142 4.195071 2.889111 4.958958 5.241951 6.327282 6.550230 5.192747 4.204638 4.594863 5.101528 7.019597 5.202791 5.746082 6.153369 6.433592 3.098840 2.590973 0.000000 2.609494 2.200042 2.848032 3.505407 4.275536 1.103083 2.704560 3.712031 4.551231 4.150164 5.375910 4.836536 6.664195 6.235473 5.817318 5.507364 4.642169 4.290873 7.034145 6.223820 5.806139 5.524490 6.181419 2.471199 3.186221 1.790709 0.000000 4.024593 2.192432 3.537261 2.755158 4.764970 1.104431 4.054591 5.216713 3.637769 3.296786 5.676470 5.367966 6.899386 6.646655 4.695422 4.435418 5.929112 5.995188 7.325313 5.033263 7.175155 7.224698 7.747090 2.536114 3.786118 1.783461 1.786771 0.000000 5.033163 3.743183 2.762984 3.513945 2.178389 4.834947 3.970471 4.326918 4.221400 3.398728 1.097367 3.437073 2.176264 3.916068 4.748258 4.030003 3.756307 5.734550 3.440777 4.668368 4.851583 6.504506 6.136449 4.434595 2.362136 4.662944 5.415131 5.639368 0.000000 2.560744 3.204858 2.769140 4.021005 2.179291 4.455570 2.771359 3.919166 4.115274 5.219200 3.435770 1.096348 3.920385 2.178174 5.344064 6.234825 4.707904 4.700914 3.444313 6.293631 5.957816 5.953579 6.495927 2.614770 3.816714 5.191164 4.422949 5.088472 4.343623 0.000000 4.758934 2.753687 3.755695 2.174163 3.586326 3.947974 4.804576 6.225717 1.096803 3.429215 4.260852 3.521373 4.791267 4.146110 2.177015 3.914301 6.774206 7.287047 4.744605 3.441583 8.182882 8.610266 9.007653 2.347144 4.460094 4.679974 4.616384 3.881806 4.764715 3.560990 0.000000 5.252639 2.782017 3.162512 2.183835 3.973431 2.906525 4.455760 5.183540 3.433329 1.097247 4.011243 5.196854 5.236436 6.191131 3.915176 2.170013 5.067814 6.442494 6.213917 3.438440 6.235719 7.392110 7.304901 3.836444 2.570952 2.329572 3.889806 3.291918 3.415352 5.586397 4.341969 0.000000 6.613380 5.627239 4.741212 5.200867 3.449194 6.984709 5.762561 6.114342 5.280398 5.296779 2.176353 3.919968 1.095917 3.438543 5.463224 5.477108 5.558779 7.394076 2.180065 5.561462 6.448505 8.086022 7.672474 5.976054 4.709010 7.008671 7.536584 7.687517 2.501500 5.016284 5.593874 5.638257 0.000000 4.997863 5.278398 4.743878 5.546511 3.447698 6.723397 5.015522 5.840709 5.181539 6.606230 3.914874 2.174894 3.437595 1.096039 5.972557 7.244986 6.250324 6.634210 2.179331 6.968618 7.328601 7.661747 7.975621 4.775693 5.582870 7.367893 6.856256 7.286370 5.012101 2.503832 4.595297 7.159885 4.346369 0.000000 7.140087 4.736993 5.638151 3.453062 5.263815 5.772947 6.962650 8.255210 2.177294 3.914078 5.310680 5.407896 5.497503 5.591351 1.096055 3.437100 8.503006 9.464871 5.637867 2.179255 9.869315 10.706881 10.891548 4.701312 6.005803 6.202123 6.673618 5.536042 5.576356 5.769386 2.502866 5.011223 5.900659 6.065146 0.000000 7.469317 4.747204 5.250447 3.454734 5.522379 5.113445 6.715686 7.487486 3.913842 2.176797 5.097845 6.611419 5.875323 7.228051 3.436652 1.096346 7.202475 8.818703 6.907669 2.179869 8.310519 9.740652 9.516495 5.590777 4.760582 4.684329 6.188483 5.139641 4.462185 7.188932 5.010634 2.493252 5.927864 8.171394 4.345783 0.000000 4.061989 4.174142 2.703334 4.839973 3.027765 4.682819 2.813476 2.189162 5.933524 4.861518 3.050038 4.143809 4.169829 5.023659 6.858650 5.950651 1.094126 3.448048 5.040380 6.871088 2.166909 3.922921 3.434569 4.855828 2.118594 4.376951 4.753699 5.756412 2.738511 4.620428 6.278208 4.354589 4.664102 5.973967 7.771256 6.303751 0.000000 2.450009 5.007352 4.198993 6.477984 4.983808 4.930453 2.665322 2.165002 7.389935 7.187656 6.074555 5.099975 7.073304 6.253548 8.744077 8.571654 3.432323 1.095050 7.154938 9.274431 3.919243 2.187664 3.447703 4.961741 4.597123 5.236165 4.076047 5.827936 6.364570 4.574098 7.183001 6.821039 7.978325 6.646681 9.502079 9.220600 4.340689 0.000000 6.609629 6.221306 5.479513 6.029121 3.941728 7.736626 6.166983 6.725263 5.697010 6.648983 3.442792 3.445236 2.181443 2.182547 6.037353 6.943469 6.597332 7.772044 1.095846 6.660969 7.538781 8.588803 8.487005 6.114219 5.924111 8.097218 8.112428 8.360589 4.346482 4.349736 5.526863 7.191920 2.514591 2.513724 6.138135 7.659640 5.998217 8.102976 0.000000 8.231560 5.481260 6.217146 3.951045 6.052945 6.225445 7.724376 8.774503 3.444758 3.444421 5.674087 6.710561 6.005003 6.992994 2.182456 2.183198 8.686604 10.107080 6.667970 1.095903 9.931414 11.191874 11.115695 5.926361 6.129641 6.214642 7.294705 6.038700 5.455356 7.276403 4.348244 4.342745 6.063710 7.729115 2.515177 2.514705 7.789924 10.356560 7.197055 0.000000 5.829337 6.544550 5.102891 7.289999 5.398549 6.777979 4.742537 3.448492 8.421242 7.175165 5.288329 6.308470 6.114052 7.013493 9.315317 8.200663 2.175060 3.919875 6.931669 9.220860 1.095418 3.442859 2.179088 7.188556 4.512553 6.332075 6.632792 7.866097 4.919462 6.704154 8.753983 6.498084 6.383385 7.853375 10.234305 8.369776 2.490557 5.014578 7.723201 10.079981 0.000000 4.871925 7.131849 6.055078 8.493764 6.720135 6.975494 4.680254 3.450583 9.533029 8.941567 7.477533 7.001369 8.391569 7.967783 10.808487 10.287252 3.924525 2.173814 8.617838 11.155115 3.442723 1.095484 2.181158 7.289129 6.105076 6.974924 6.188362 7.943428 7.584881 6.700697 9.454400 8.375942 9.112835 8.403687 11.633667 10.762518 5.018386 2.526005 9.475872 12.200305 4.348146 0.000000 6.141091 7.724314 6.387727 8.810353 6.873274 7.707321 5.437748 3.936121 9.945373 8.929003 7.166017 7.473838 7.999497 8.274395 11.037589 10.126682 3.441449 3.438702 8.521149 11.124980 2.180123 2.182649 1.095860 8.160642 6.067070 7.409908 7.206969 8.773452 7.019173 7.541553 10.089617 8.238789 8.454043 8.906329 11.933476 10.400211 4.336710 4.356937 9.311136 12.075618 2.510113 2.513482 0.000000 C22H20O 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 0 280.23479999999984 AuxInfo=1/0/N:6,20,19,23,15,16,13,14,21,22,9,10,11,12,17,18,2,4,5,8,3,7,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3,23.1/rA:43O1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s1s3;s7;s4;s4;s5;s5;s11;s12;s9;s10;s8;s8;s13s14;s15s16;s17;s18;s21s22;s2;s3;s6;s6;s6;s11;s12;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4179048 0.1702876 0.1496115 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= 15931 NPrTT= 81546 LenC2= 14156 LenP2D= 44938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.23D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.953615523942 -924.077344205828 -0.123728681886 -924.171280785553 -0.093936579725 -923.369825868162 0.801454917391 -924.235049288883 -0.865223420721 -924.309157143885 -0.074107855002 -924.311962319295 -0.002805175410 -924.312555093351 -0.000592774056 -924.312614735103 -0.000059641753 -924.312618750718 -0.000004015615 -924.312760907816 -0.000142157098 -924.312767906288 -0.000006998472 -924.312765473128 0.000002433159 -924.312768137275 -0.000002664147 -924.312768234762 -0.000000097486 -924.312768235587 -0.000000000825 -924.312768235618 -0.000000000030 -924.312768235684 -0.000000000066 -924.312768236 18 9.193721357675e+02 -5.704734385602e+03 2.082486393412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652480 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= 790000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 5.27D+02 1.02D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.26D+02 1.62D+00. 129 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 4.60D-01 6.64D-02. 129 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.66D-04 8.14D-04. 88 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 3.71D-08 1.42D-05. 7 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 4.55D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.56D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 614 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.626 -28.535 189.624 -2.540 0.056 217.997 458.326 -71.362 327.125 -7.308 2.432 522.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7691.400S 2017-12-19T17:12:29.000+01:00 -18.75495 -9.99026 -9.92532 -9.92292 -9.92238 -9.91970 -9.91843 -9.91817 -9.91773 -9.91579 -9.90876 -9.90779 -9.90535 -9.90453 -9.90439 -9.90422 -9.90235 -9.90101 -9.90070 -9.90030 -9.89948 -9.89730 -9.87928 -0.95068 -0.78966 -0.78280 -0.77119 -0.73571 -0.70183 -0.68813 -0.68504 -0.67250 -0.66849 -0.65420 -0.62674 -0.58094 -0.56160 -0.55274 -0.54678 -0.53881 -0.53055 -0.51238 -0.49056 -0.46869 -0.45601 -0.45390 -0.43054 -0.41538 -0.41364 -0.40604 -0.40411 -0.39235 -0.38872 -0.38618 -0.38338 -0.37500 -0.37133 -0.37068 -0.36520 -0.35205 -0.34279 -0.33487 -0.32808 -0.32394 -0.31926 -0.31339 -0.31144 -0.30885 -0.30404 -0.29684 -0.28961 -0.28402 -0.27913 -0.24083 -0.23731 -0.22480 -0.22230 -0.21990 -0.21356 -0.20064 -0.09983 -0.04973 -0.03859 -0.03612 -0.03303 -0.02918 -0.00952 0.07213 0.08319 0.09021 0.09555 0.09742 0.10095 0.10730 0.10883 0.12005 0.12245 0.12925 0.13131 0.13533 0.13805 0.14193 0.14530 0.15063 0.15260 0.16234 0.16747 0.17405 0.17560 0.17892 0.18973 0.19247 0.19389 0.20743 0.20924 0.21418 0.21819 0.21992 0.22561 0.23086 0.24206 0.24645 0.25298 0.26044 0.26223 0.26742 0.27014 0.27766 0.28240 0.28549 0.28786 0.29146 0.29778 0.30987 0.31752 0.32189 0.32706 0.33159 0.34017 0.34376 0.34605 0.34913 0.35273 0.35714 0.35839 0.36597 0.36818 0.37281 0.37773 0.38197 0.38424 0.38911 0.39091 0.39664 0.40247 0.40688 0.41300 0.41443 0.41894 0.42563 0.43172 0.43362 0.43605 0.44442 0.45102 0.45512 0.46464 0.47487 0.48182 0.48596 0.49325 0.49817 0.51066 0.51675 0.52418 0.52761 0.55201 0.56299 0.57075 0.57920 0.59157 0.59365 0.60326 0.61268 0.61845 0.62336 0.62922 0.63456 0.63718 0.64780 0.65419 0.66388 0.66748 0.70166 0.70937 0.71013 0.72109 0.73373 0.74465 0.77957 0.79243 0.80472 0.82576 0.83586 0.85524 0.89647 0.90083 0.90414 0.91895 0.92143 0.92685 0.93948 0.95055 0.95888 0.97535 0.97894 0.99737 1.01340 1.03192 1.03756 1.04928 1.05700 1.08104 1.09428 1.11142 1.11378 1.12306 1.14229 1.15825 1.18624 1.18981 1.19280 1.20581 1.22283 1.24613 1.28523 1.30103 1.30746 1.32347 1.34564 1.39351 1.42536 1.47168 1.48507 1.52996 1.55255 1.76635 22.27920 22.36182 22.38691 22.50786 22.53935 22.54425 22.55586 22.56589 22.56676 22.59989 22.62503 22.64759 22.66810 22.67435 22.68408 22.68742 22.69799 22.70974 22.73347 22.77059 22.77986 22.79518 41.58340 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 O 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 -0.226166 -0.263978 -0.380262 0.554314 0.518575 -0.747722 0.095105 0.306521 -0.441689 -0.408295 -0.425482 -0.399858 -0.228309 -0.233269 -0.224288 -0.249160 -0.351037 -0.357230 -0.245211 -0.246912 -0.252869 -0.233651 -0.226163 0.250083 0.230373 0.201391 0.247430 0.231914 0.223439 0.268364 0.230912 0.224202 0.223847 0.224500 0.222832 0.220955 0.239845 0.276840 0.227165 0.225653 0.230664 0.233170 0.233461 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 O C C C C C C C C C C C C C C C C C C C C C C -0.226166 -0.013896 -0.149889 0.554314 0.518575 -0.066988 0.095105 0.306521 -0.210778 -0.184093 -0.202043 -0.131494 -0.004462 -0.008769 -0.001456 -0.028206 -0.111192 -0.080390 -0.018046 -0.021259 -0.022205 -0.000481 0.007298 0.00000 3.17713087e-01 2.62315715e-01 1.07166604e+00 2.79625675e+02 -2.85345797e+01 1.89624235e+02 -2.53953418e+00 5.56793365e-02 2.17996873e+02 -8.0897 -0.0008 -0.0003 -0.0003 2.2047 3.5660 20.7203 28.5058 33.0881 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6300 28.3806 33.0538 34.1475 49.2112 54.8966 85.6771 123.8453 151.0427 155.6638 192.6777 211.4297 222.5443 226.6587 251.4320 274.4017 330.0540 358.5729 399.6801 402.9036 404.6610 416.9672 447.0116 479.9994 514.8909 549.3422 560.1432 588.2276 612.8858 614.9246 617.5582 656.7637 689.6140 698.1151 704.8208 707.7534 746.4900 766.6616 773.1375 782.9233 834.9138 846.9191 850.9915 854.6976 857.9187 901.7999 918.5709 929.5812 942.9355 974.0122 979.5611 987.1742 988.3268 990.0706 991.0647 992.3988 994.1093 998.6274 1009.3267 1013.5092 1026.5190 1027.5687 1033.5785 1059.4925 1078.6893 1086.4968 1095.7997 1107.1331 1171.2014 1171.6520 1173.2702 1184.2344 1189.0046 1189.4131 1191.9202 1203.5936 1209.6788 1239.9765 1272.1412 1295.4609 1312.1517 1332.1924 1336.0560 1346.1443 1381.8610 1382.4652 1386.8867 1389.1970 1435.2866 1440.6953 1441.4001 1471.8627 1477.5099 1479.0437 1481.5615 1487.1019 1557.4205 1590.8419 1591.9376 1593.7963 1607.5555 1610.6003 1613.4714 2981.5731 3006.8133 3022.8263 3074.3119 3093.6417 3112.4338 3115.0152 3119.0695 3122.7882 3128.9542 3131.4186 3134.6263 3140.0104 3141.7654 3144.9032 3152.4096 3160.7026 3161.5924 3162.1963 3170.8325 5.7939 4.2123 3.7807 4.3207 4.2690 4.0426 4.2866 4.7936 6.9883 4.5615 5.4297 2.5601 1.2533 4.0345 4.3955 2.9084 7.3299 3.8740 2.7881 2.8291 2.8356 4.6636 3.9111 4.5055 3.3294 3.4863 4.3574 4.2384 6.4182 6.4232 6.3401 6.1230 4.1719 1.7680 1.6704 1.7637 2.8928 1.9798 1.9949 2.6202 3.1441 3.0059 1.2735 1.3041 1.2560 2.2106 1.4840 1.5417 1.4571 1.3985 1.4574 2.4520 2.4636 4.2084 3.0271 1.5987 2.1163 1.5095 1.3670 2.3678 2.1135 2.1908 1.8358 2.3031 1.6824 1.5921 1.8771 2.1414 1.0567 1.0876 1.0670 1.8737 1.2036 1.1286 1.1380 1.6275 2.2298 1.7052 2.2821 1.5260 1.3187 1.3220 1.2740 1.2946 6.8856 5.1370 9.1642 1.2972 2.2598 2.1699 2.1748 1.1007 2.1815 2.1701 1.3789 1.4476 7.7770 6.1324 6.0712 6.2346 5.9860 6.2873 6.1376 1.0372 1.0818 1.0849 1.0979 1.0997 1.0856 1.0867 1.0865 1.0863 1.0852 1.0913 1.0914 1.0884 1.0959 1.0960 1.0925 1.1014 1.0958 1.1012 1.1006 0.0015 0.0020 0.0024 0.0030 0.0061 0.0072 0.0185 0.0433 0.0939 0.0651 0.1188 0.0674 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