Gaussian 09 GINC-KIMIK2156 CBGUSER 000158135 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.20149999999984 0 1 AuxInfo=1/0/N:22,12,13,7,8,21,16,17,18,19,9,14,11,15,20,5,6,10,4,2,3,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.3,20.1/rA:48OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29512.inp" -scrdir="/scratch/" chk=000158135.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158135 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 10 14 10 20 21 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 12 13 32 33 34 35 36 37 15 38 39 16 17 18 40 19 41 20 42 20 43 22 44 45 46 47 48 1.3611 1.4311 1.2226 1.361 1.4268 1.4906 1.5007 1.4918 1.4926 1.4911 1.4754 1.0856 1.4742 1.0868 1.0955 1.0957 1.0956 1.0954 1.0953 1.0958 1.3467 1.0892 1.5025 1.5036 1.095 1.095 1.0937 1.095 1.0948 1.0949 1.5006 1.0973 1.0973 1.3901 1.3902 1.3949 1.0865 1.3949 1.0866 1.3949 1.0866 1.3948 1.086 1.5138 1.0956 1.0973 1.095 1.0951 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 10 20 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 12 11 11 11 32 32 33 11 11 11 35 35 36 1 1 1 15 15 38 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 3 22 22 44 21 21 21 46 46 47 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 21 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 12 13 13 32 33 34 33 34 34 35 36 37 36 37 37 15 38 39 38 39 39 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 18 19 19 22 44 45 44 45 45 46 47 48 47 48 48 115.4011 117.0782 116.7726 120.3685 119.0925 117.2968 113.5097 119.7377 118.0132 117.8862 117.998 113.1651 120.4141 117.0469 118.1979 117.8703 113.4968 113.194 110.3774 110.5467 106.9293 107.6813 107.8973 110.6162 113.2157 110.3127 107.8686 107.783 106.8219 127.7165 115.0223 117.2567 126.9551 111.4617 121.5832 123.7906 121.1609 115.0484 110.1673 110.1239 112.9175 108.4475 107.5451 107.4904 112.3619 110.2477 110.2323 107.6804 107.6524 108.5384 109.0547 109.7031 109.7324 110.2278 110.2278 107.8821 119.6762 119.6507 120.6731 119.6601 120.9402 119.3995 119.6616 120.9004 119.436 120.0066 119.6733 120.3201 120.0032 117.6471 122.3269 119.9648 120.0398 119.9954 109.0125 109.1765 111.8462 109.7771 107.4242 109.5747 110.6348 110.6091 110.9925 106.8662 108.8325 108.7885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 21 21 20 20 20 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 13 13 13 9 9 9 12 12 12 1 1 38 38 39 39 14 14 17 17 14 14 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 3 3 3 44 44 44 45 45 45 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 10 10 14 14 14 20 20 21 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 2 6 15 38 39 18 19 22 44 45 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 12 13 12 13 32 33 34 32 33 34 35 36 37 35 36 37 16 17 16 17 16 17 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 3 19 3 19 3 18 3 18 46 47 48 46 47 48 46 47 48 0.0041 179.98 179.9989 59.186 -59.1703 149.9996 -29.9495 -150.603 89.48 -31.9589 -143.1652 1.6287 1.2731 146.067 1.1619 146.1267 -142.0497 2.9151 -26.8781 92.9303 -147.7737 41.7722 161.5805 -79.1234 -173.7027 -53.8944 65.4017 -79.5033 41.6999 161.3399 -148.7888 -27.5857 92.0543 66.0086 -172.7883 -53.1483 139.1834 -3.497 -2.5737 -145.2542 86.4204 -94.3767 156.511 -24.2862 -59.9646 119.2382 85.6955 -94.3272 155.3405 -24.6822 -60.4198 119.5575 0.0067 179.9959 -179.1808 0.8084 120.2852 -120.1372 0.0238 -59.7046 59.873 -179.966 0.0682 -120.0501 120.1402 -179.9417 59.94 -59.8697 90.0023 -89.9596 -149.5065 30.5316 -30.5249 149.5132 -179.9524 -0.0977 0.0091 179.8638 179.9611 0.4796 -0.0005 -179.482 -0.0116 179.9817 -179.8686 0.1248 -0.0058 -178.3108 179.4834 1.1784 -179.9437 0.0055 0.063 -179.9878 179.9523 0.0032 -1.8245 178.2264 59.6766 -58.5419 -179.3962 179.2216 61.0031 -59.8512 -61.6998 -179.9183 59.2274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 13161 LenP2D= 40521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.27D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00073 0.00116 0.00200 0.00383 0.00449 0.00527 0.00624 0.00729 0.00866 0.01390 0.01615 0.01810 0.01887 0.02153 0.02162 0.02165 0.02170 0.02176 0.02191 0.02195 0.02204 0.02238 0.02267 0.02520 0.02615 0.02822 0.03041 0.03872 0.04455 0.04967 0.05615 0.05683 0.05718 0.05756 0.05779 0.05809 0.05970 0.06009 0.06413 0.06741 0.06895 0.07049 0.07233 0.07315 0.09488 0.10013 0.11053 0.11211 0.12368 0.13643 0.13793 0.14923 0.15752 0.15811 0.15931 0.15979 0.15994 0.15999 0.16001 0.16003 0.16005 0.16011 0.16028 0.16032 0.16041 0.16085 0.16102 0.16142 0.16153 0.16175 0.16223 0.16312 0.18205 0.18656 0.21660 0.21927 0.22199 0.22459 0.22923 0.23089 0.23265 0.23929 0.24214 0.24906 0.25194 0.25389 0.25832 0.27467 0.28420 0.30597 0.30941 0.31305 0.31932 0.32161 0.32792 0.33287 0.33475 0.33808 0.33980 0.34030 0.34137 0.34150 0.34172 0.34187 0.34201 0.34203 0.34220 0.34232 0.34238 0.34245 0.34247 0.34273 0.34295 0.34354 0.34417 0.34526 0.34686 0.34965 0.35128 0.35196 0.35212 0.35226 0.35241 0.35458 0.37302 0.37631 0.40754 0.42585 0.43381 0.46354 0.46871 0.47212 0.48277 0.49278 0.54008 0.59390 0.93803 RFO step: Lambda=-2.54314406D-09. 1 2 0.00138761 0.00000085 0.00000049 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A82 A83 A84 A85 A86 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 2.65266 2.85026 2.38141 2.64936 2.79110 2.90637 2.94989 2.88634 2.88871 2.96672 2.80612 2.07179 2.79980 2.06637 2.08346 2.09093 2.09168 2.09100 2.08602 2.08983 2.58374 2.07916 2.86946 2.87235 2.09432 2.09467 2.08167 2.08621 2.09494 2.09506 2.84421 2.08722 2.08824 2.68698 2.67106 2.65368 2.07160 2.67115 2.07278 2.68255 2.06780 2.67830 2.06682 2.88404 2.09687 2.09694 2.08489 2.08488 2.08856 2.01344 2.05771 2.05403 2.08996 2.08815 2.01804 1.98245 2.16479 1.97112 2.09793 1.94537 2.02396 2.14056 2.01752 2.06132 2.04210 1.98784 1.95198 1.91544 1.93243 1.89496 1.88518 1.88201 1.92499 1.97016 1.92231 1.88179 1.88454 1.87729 2.21243 2.02529 2.04547 2.13959 1.92577 2.21774 2.17832 2.10529 1.99958 1.92667 1.93028 1.98159 1.85813 1.87925 1.88288 1.95464 1.93733 1.93811 1.88588 1.88550 1.85866 1.88453 1.88172 1.87342 1.95863 1.97328 1.88835 2.10641 2.11182 2.06495 2.11305 2.08479 2.08532 2.12108 2.08458 2.07752 2.09195 2.12231 2.06892 2.08090 2.08625 2.11603 2.01245 2.17630 2.09442 1.86369 1.90943 1.90902 1.94286 1.94306 1.89536 1.93110 1.93110 1.92192 1.89061 1.89411 1.89401 -0.01399 3.11451 -2.96000 1.20334 -0.82741 3.13859 -0.00030 -3.13964 1.03898 -1.03507 -2.46832 0.13668 0.06441 2.66941 -0.02965 2.53893 -2.50081 0.06778 -0.61923 1.48496 -2.72263 0.61108 2.71526 -1.49233 3.09499 -1.08401 0.99158 -1.42923 0.67698 2.77554 -2.64485 -0.53864 1.55992 1.12686 -3.05011 -0.95155 2.31284 -0.16479 -0.14176 -2.61939 2.63972 -0.50176 -2.37617 0.76553 0.04925 -3.09224 2.42123 -0.73418 -2.65352 0.47425 -0.15610 2.97167 0.00894 -3.13250 -3.13276 0.00898 2.14037 -2.09100 0.02837 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0.00005 0.00005 0.00002 0.00004 0.00005 0.00005 0.00014 0.00015 0.00015 0.00012 0.00013 0.00010 0.00011 0.00011 0.00012 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00004 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00006 0.00013 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00005 0.00000 -0.00004 0.00007 0.00006 -0.00003 0.00007 -0.00003 -0.00005 0.00003 -0.00007 0.00006 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00012 0.00000 0.00002 0.00006 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 0.00006 0.00088 0.00094 0.00093 -0.00009 -0.00009 0.00005 0.00005 0.00004 0.00008 0.00001 0.00012 0.00005 0.00009 0.00003 0.00002 -0.00004 -0.00041 -0.00044 -0.00042 -0.00044 -0.00047 -0.00045 -0.00041 -0.00044 -0.00042 0.00024 0.00022 0.00022 0.00029 0.00027 0.00027 0.00025 0.00023 0.00023 -0.00006 -0.00013 -0.00003 -0.00010 -0.00022 -0.00018 -0.00013 -0.00009 -0.00016 -0.00012 -0.00013 -0.00011 -0.00010 -0.00008 -0.00005 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00031 0.00033 0.00032 0.00032 0.00033 0.00033 0.00127 0.00137 0.00111 0.00122 0.00126 0.00136 0.00013 0.00016 0.00003 0.00006 -0.00015 -0.00014 -0.00005 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00006 -0.00004 -0.00005 0.00002 0.00003 0.00004 0.00005 -0.00030 -0.00029 -0.00032 -0.00029 -0.00029 -0.00031 -0.00031 -0.00031 -0.00034 2.65260 2.85039 2.38144 2.64936 2.79109 2.90634 2.94992 2.88633 2.88871 2.96669 2.80612 2.07180 2.79979 2.06638 2.08346 2.09094 2.09167 2.09100 2.08602 2.08982 2.58374 2.07916 2.86946 2.87236 2.09432 2.09467 2.08166 2.08621 2.09494 2.09506 2.84419 2.08721 2.08822 2.68697 2.67107 2.65368 2.07161 2.67114 2.07277 2.68254 2.06780 2.67830 2.06682 2.88405 2.09687 2.09694 2.08489 2.08488 2.08856 2.01348 2.05773 2.05401 2.08991 2.08814 2.01800 1.98252 2.16485 1.97109 2.09801 1.94534 2.02391 2.14060 2.01744 2.06138 2.04207 1.98785 1.95195 1.91546 1.93244 1.89494 1.88520 1.88201 1.92500 1.97013 1.92233 1.88178 1.88454 1.87730 2.21242 2.02530 2.04547 2.13963 1.92579 2.21769 2.17833 2.10528 1.99957 1.92666 1.93029 1.98160 1.85813 1.87924 1.88288 1.95465 1.93732 1.93811 1.88587 1.88550 1.85866 1.88450 1.88160 1.87341 1.95865 1.97333 1.88841 2.10640 2.11182 2.06495 2.11306 2.08479 2.08531 2.12108 2.08457 2.07753 2.09194 2.12231 2.06893 2.08090 2.08626 2.11603 2.01246 2.17629 2.09443 1.86370 1.90943 1.90904 1.94285 1.94304 1.89535 1.93108 1.93113 1.92191 1.89061 1.89410 1.89402 -0.01395 3.11458 -2.95912 1.20428 -0.82649 3.13850 -0.00039 -3.13960 1.03903 -1.03503 -2.46824 0.13670 0.06453 2.66946 -0.02957 2.53896 -2.50079 0.06774 -0.61964 1.48452 -2.72306 0.61064 2.71480 -1.49278 3.09458 -1.08445 0.99116 -1.42899 0.67719 2.77576 -2.64456 -0.53838 1.56019 1.12712 -3.04988 -0.95132 2.31278 -0.16492 -0.14179 -2.61949 2.63950 -0.50194 -2.37630 0.76544 0.04909 -3.09235 2.42110 -0.73429 -2.65363 0.47417 -0.15615 2.97164 0.00895 -3.13248 -3.13280 0.00896 2.14039 -2.09100 0.02839 -1.00136 1.05045 -3.11336 0.00383 -2.10566 2.11342 -3.13761 1.03608 -1.02803 1.30189 -1.84513 -2.91000 0.22616 -0.76803 2.36813 3.13912 -0.01020 0.00281 3.13668 -3.13468 0.00966 0.00161 -3.13723 -0.00480 3.14059 -3.13866 0.00673 -0.00397 3.13892 3.13489 -0.00541 -3.13666 0.00236 0.00125 3.14028 3.14071 0.00195 -0.00219 -3.14096 1.04620 -1.04930 3.14008 3.12925 1.03375 -1.06006 -1.03648 -3.13198 1.05740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.006088 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277475e-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 R46 R47 R48 R49 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 10 14 10 20 21 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 12 13 32 33 34 35 36 37 15 38 39 16 17 18 40 19 41 20 42 20 43 22 44 45 46 47 48 1.4037 1.5083 1.2602 1.402 1.477 1.538 1.561 1.5274 1.5286 1.5699 1.4849 1.0963 1.4816 1.0935 1.1025 1.1065 1.1069 1.1065 1.1039 1.1059 1.3673 1.1002 1.5185 1.52 1.1083 1.1085 1.1016 1.104 1.1086 1.1087 1.5051 1.1045 1.105 1.4219 1.4135 1.4043 1.0962 1.4135 1.0969 1.4195 1.0942 1.4173 1.0937 1.5262 1.1096 1.1097 1.1033 1.1033 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 10 20 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 12 11 11 11 32 32 33 11 11 11 35 35 36 1 1 1 15 15 38 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 3 22 22 44 21 21 21 46 46 47 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 21 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 12 13 13 32 33 34 33 34 34 35 36 37 36 37 37 15 38 39 38 39 39 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 18 19 19 22 44 45 44 45 45 46 47 48 47 48 48 115.3619 117.8983 117.6874 119.7457 119.642 115.6254 113.586 124.0335 112.9369 120.2028 111.4615 115.9643 122.6453 115.5952 118.105 117.0035 113.8949 111.8401 109.7465 110.7199 108.5733 108.013 107.8313 110.294 112.8818 110.1403 107.8189 107.9763 107.561 126.763 116.0404 117.1966 122.5892 110.3387 127.0672 124.8083 120.6241 114.5676 110.3903 110.5969 113.537 106.463 107.6729 107.881 111.9925 111.0009 111.0453 108.0528 108.0313 106.4931 107.9757 107.8148 107.3389 112.221 113.0603 108.1946 120.6881 120.9982 118.3129 121.0689 119.4499 119.4798 121.5291 119.4374 119.0333 119.8599 121.5993 118.5404 119.2268 119.5335 121.2397 115.3051 124.6931 120.0017 106.7813 109.4023 109.3786 111.3175 111.329 108.596 110.6441 110.644 110.1176 108.324 108.5244 108.5189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 21 21 20 20 20 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 13 13 13 9 9 9 12 12 12 1 1 38 38 39 39 14 14 17 17 14 14 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 3 3 3 44 44 44 45 45 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 10 10 14 14 14 20 20 21 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 2 6 15 38 39 18 19 22 44 45 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 12 13 12 13 32 33 34 32 33 34 35 36 37 35 36 37 16 17 16 17 16 17 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 3 19 3 19 3 18 3 18 46 47 48 46 47 48 46 47 -0.8016 178.4484 -169.5954 68.9465 -47.4073 179.8279 -0.0173 -179.8884 59.5291 -59.3053 -141.4243 7.8315 3.6903 152.9461 -1.699 145.4701 -143.2856 3.8835 -35.4791 85.0818 -155.9954 35.0123 155.5732 -85.504 177.3299 -62.1092 56.8136 -81.889 38.7879 159.0265 -151.5388 -30.8619 89.3767 64.5645 -174.7586 -54.52 132.5158 -9.4419 -8.1223 -150.08 151.2448 -28.7489 -136.1446 43.8617 2.8216 -177.1721 138.7264 -42.0656 -152.0357 27.1723 -8.9436 170.2644 0.5123 -179.479 -179.4941 0.5146 122.6344 -119.8056 1.6253 -57.3738 60.1861 -178.383 0.2018 -120.6642 121.0714 -179.7903 59.3437 -58.9207 74.5204 -105.7966 -166.7949 12.8881 -44.0769 135.606 179.8511 -0.5937 0.1598 179.715 -179.5951 0.5617 0.0953 -179.748 -0.2763 179.9416 -179.8314 0.3864 -0.2286 179.8462 179.6153 -0.3099 -179.7145 0.1385 0.0742 179.9273 179.9483 0.1099 -0.1279 -179.9663 59.9597 -60.1038 179.9314 179.3094 59.2459 -60.7189 -59.3678 -179.4313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:22,12,13,7,8,21,16,17,18,19,9,14,11,15,20,5,6,10,4,2,3,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.3,20.1/rA:48OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312632 0.000000 6.256754 8.322918 0.000000 3.239886 3.350325 8.856997 0.000000 3.677271 2.876091 9.771154 1.490571 0.000000 2.343954 2.357145 8.373676 1.500716 1.491110 0.000000 3.425890 3.545959 8.632704 1.491774 2.539770 2.579647 0.000000 4.198979 4.742438 9.151167 1.492568 2.588258 2.556240 2.495902 0.000000 4.868435 4.068691 10.860871 2.565223 1.475407 2.541296 3.811011 2.977144 0.000000 1.361079 1.222639 7.611450 2.581754 2.544426 1.474211 2.972651 3.824753 3.772908 0.000000 6.126462 5.224209 12.074933 3.445447 2.534062 3.798335 4.492625 3.580169 1.346703 5.019810 0.000000 6.700565 5.705018 12.599586 3.746798 3.086021 4.506619 4.343993 3.942756 2.514354 5.595845 1.502538 0.000000 7.319480 6.460690 13.158703 4.782460 3.896852 4.985978 5.934664 4.649201 2.483918 6.247839 1.503572 2.536010 0.000000 1.431083 2.728311 5.641930 4.536163 4.868061 3.663690 4.432062 5.578122 6.114467 2.360418 7.366353 7.870496 8.583847 0.000000 2.387845 4.204013 4.141374 5.454986 6.047871 4.721211 5.294119 6.237207 7.252948 3.644872 8.508806 9.026704 9.691670 1.500556 0.000000 3.216060 5.033003 3.658282 6.328409 6.839045 5.414917 6.407496 6.968020 7.883226 4.448421 9.190942 9.881584 10.240651 2.499932 1.390134 0.000000 3.215430 5.032533 3.658819 5.814315 6.641921 5.414329 5.348947 6.504924 7.933725 4.447774 9.103796 9.442078 10.366891 2.499699 1.390240 2.415998 0.000000 4.437874 6.387286 2.386289 7.384568 8.043330 6.596673 7.402701 7.857407 9.068706 5.737042 10.357614 11.034170 11.385834 3.781623 2.407756 1.394883 2.789661 0.000000 4.437511 6.386964 2.387151 6.949202 7.876515 6.596301 6.508250 7.449976 9.112746 5.736621 10.280481 10.642500 11.499621 3.781512 2.407876 2.789750 1.394896 2.415871 0.000000 4.936564 6.966293 1.361009 7.658611 8.504690 7.114211 7.446594 8.075552 9.627622 6.282884 10.857670 11.382573 11.971796 4.280921 2.780366 2.416069 2.415998 1.394860 1.394813 0.000000 7.130098 9.103429 1.426829 9.625642 10.602916 9.277161 9.200906 9.957400 11.781258 8.460182 12.954554 13.348221 14.116307 6.418637 4.956616 4.750109 4.153568 3.614166 2.784062 2.378264 0.000000 8.503768 10.459025 2.394749 11.080547 12.030159 10.672007 10.699885 11.383365 13.177217 9.839958 14.372703 14.813772 15.498123 7.743009 6.270439 5.861661 5.593391 4.597423 4.250071 3.603937 1.513823 0.000000 3.983957 2.598165 10.159653 2.218153 1.085557 2.218468 2.698564 3.494981 2.148341 2.719208 2.915355 3.125762 4.325551 4.948077 6.261951 7.159617 6.826080 8.420426 8.138822 8.854084 10.910895 12.349840 0.000000 2.671707 3.097433 8.295558 2.217358 2.218056 1.086832 3.483005 2.703889 2.711933 2.152233 4.002855 4.976564 4.935445 4.025704 4.897677 5.331620 5.710396 6.450640 6.767173 7.091964 9.321722 10.655850 3.106312 0.000000 3.354131 2.946511 8.756966 2.170869 2.669568 2.793186 1.095467 3.459805 4.077937 2.732310 4.794326 4.590582 6.283770 4.105164 5.152962 6.345941 5.258841 7.432387 6.528904 7.511274 9.275565 10.769288 2.408513 3.841100 0.000000 4.518383 4.499181 9.479143 2.136415 3.072686 3.479391 1.095706 2.714019 4.112089 4.026158 4.475713 3.996605 5.899995 5.498640 6.315093 7.451177 6.245577 8.392513 7.343297 8.344910 9.969666 11.477694 3.153543 4.328096 1.760585 0.000000 3.173657 3.934749 7.708071 2.138419 3.409399 3.009229 1.095557 2.804627 4.672003 3.180996 5.438602 5.364960 6.828363 4.086052 4.673931 5.813388 4.532265 6.673276 5.592911 6.578471 8.224843 9.728642 3.672050 3.762196 1.768988 1.771614 0.000000 5.170500 5.471787 10.075643 2.139839 3.025080 3.428569 2.810557 1.095367 3.195822 4.689156 3.375740 3.405134 4.407354 6.509163 7.203568 8.004037 7.373559 8.880377 8.316780 9.023006 10.810100 12.253271 3.781825 3.679568 3.778461 2.584053 3.265467 0.000000 4.486745 5.034110 9.409528 2.171726 2.811632 2.690285 3.458944 1.095327 2.747809 4.094232 3.399738 4.129507 4.191655 5.915273 6.559185 7.100433 6.994019 7.989328 7.895062 8.353956 10.335368 11.708296 3.859486 2.418164 4.320517 3.760793 3.768784 1.770831 0.000000 4.135361 5.163657 8.395327 2.136397 3.480405 3.081018 2.707848 1.095834 4.028339 4.115129 4.674819 4.973156 5.703664 5.454387 5.862888 6.578879 5.968683 7.316111 6.772862 7.404171 9.161965 10.577852 4.332752 3.155043 3.753461 2.966190 2.570777 1.770277 1.759352 0.000000 4.901193 4.255769 10.751376 3.162655 2.173159 2.697266 4.548137 3.426198 1.089199 3.896547 2.084110 3.479009 2.642840 6.146595 7.229459 7.675857 8.050937 8.850601 9.177891 9.538960 11.771933 13.111501 2.918372 2.458082 4.827567 4.992742 5.276260 3.840244 2.878813 4.381126 0.000000 7.463118 6.189624 13.487480 4.685482 3.831472 5.308516 5.185970 5.014808 3.221981 6.269256 2.142670 1.094976 2.798718 8.548445 9.788376 10.655709 10.239666 11.858591 11.486319 12.240237 14.223928 15.691043 3.631673 5.809415 5.259820 4.827823 6.248290 4.494341 5.176786 6.048679 4.102029 0.000000 7.309744 6.571013 12.965169 4.164983 3.829682 5.127785 4.718884 3.993695 3.220738 6.321286 2.142173 1.095042 2.799351 8.542732 9.595154 10.448627 9.918828 11.526588 11.048748 11.803152 13.693747 15.162299 4.030541 5.513726 5.150221 4.195235 5.647820 3.214179 4.180573 4.943127 4.106910 1.776776 0.000000 6.085254 5.091051 11.931379 3.170966 2.676727 4.078536 3.464986 3.629902 2.679761 5.011263 2.175723 1.093738 3.492026 7.181155 8.336967 9.294294 8.659952 10.440507 9.880167 10.706191 12.602663 14.086241 2.528867 4.749401 3.625402 3.063065 4.518442 3.141621 4.081823 4.579188 3.759514 1.765586 1.765021 0.000000 7.190773 6.442532 12.911188 5.005896 4.094401 4.930145 6.312272 4.844134 2.620755 6.179151 2.170865 3.488601 1.095039 8.452965 9.517115 9.925568 10.300064 11.056216 11.393711 11.742709 13.949549 15.282514 4.647415 4.664184 6.671027 6.440988 7.126612 4.815071 4.179351 5.847882 2.308400 3.801674 3.801408 4.331463 0.000000 8.039697 6.912513 14.026632 5.574261 4.530018 5.733017 6.616335 5.605268 3.197116 6.874487 2.144490 2.801922 1.094847 9.228640 10.422782 10.998557 11.123872 12.195440 12.308678 12.806167 14.968844 16.358056 4.734321 5.771950 6.831770 6.539442 7.580486 5.319190 5.228257 6.681558 3.396218 2.619455 3.166626 3.805617 1.768059 0.000000 7.899962 7.258348 13.527652 5.146086 4.530276 5.568278 6.258319 4.715040 3.197478 6.924334 2.144326 2.801173 1.094887 9.225882 10.244087 10.800756 10.831626 11.875535 11.903746 12.391585 14.468398 15.854055 5.048407 5.476581 6.749252 6.088242 7.095177 4.292986 4.245504 5.701332 3.404145 3.164063 2.619280 3.805282 1.767775 1.777561 0.000000 2.076243 2.696551 6.108824 4.646631 4.968525 4.001544 4.223366 5.828046 6.334624 2.639150 7.497546 7.807810 8.814296 1.097255 2.143408 3.355216 2.640065 4.513007 4.009995 4.772742 6.675545 8.036342 4.841491 4.602164 3.688068 5.215718 3.911933 6.643414 6.326269 5.739189 6.534266 8.423400 8.502027 7.010728 8.807221 9.391600 9.464576 0.000000 2.076647 2.696671 6.108873 5.115870 5.160787 4.001772 5.193507 6.208447 6.287788 2.639508 7.574854 8.197105 8.704901 1.097308 2.143448 2.640478 3.355160 4.010401 4.513115 4.773027 6.961842 8.175851 5.182779 4.255114 4.781504 6.271063 5.003400 7.158973 6.412488 6.209544 6.193589 8.793792 8.955576 7.583418 8.485234 9.282212 9.438305 1.774112 0.000000 3.312764 4.860911 4.531239 6.414969 6.719958 5.300456 6.698873 7.081291 7.638114 4.356277 8.975890 9.795138 9.928066 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1.104507 2.177751 3.462574 2.669201 4.630277 4.076474 4.876634 6.969012 8.439322 5.323739 4.445085 4.609534 6.187440 4.934384 7.160092 6.490799 6.079117 6.961961 7.887917 8.567990 6.840610 8.942942 9.052659 9.684161 0.000000 2.118851 2.528458 6.246775 5.284211 5.001130 4.006075 5.497277 6.504675 6.018277 2.618915 6.677236 6.607571 7.930378 1.105049 2.188466 2.799553 3.371823 4.158714 4.576240 4.887026 7.251277 8.591513 4.783537 4.343063 4.858209 6.513631 5.671813 7.417839 6.647830 6.675015 6.527033 6.656869 7.600678 5.860974 8.198598 7.989404 8.819818 1.789771 0.000000 3.116869 4.635660 4.548469 6.485391 5.956701 4.937608 7.223628 7.376889 6.438772 4.116390 6.967658 7.168553 7.831582 2.750104 2.180886 1.096246 3.429130 2.165378 3.923641 3.435289 5.869979 6.947951 6.055594 4.701118 6.841122 8.234267 7.451924 8.366137 7.109541 7.625676 6.684834 6.937167 8.267944 6.778651 7.942344 7.619833 8.869702 3.810816 2.661158 0.000000 3.615006 5.144435 4.657798 6.855023 7.278323 5.796858 6.978917 7.545515 8.324063 4.761167 9.343592 9.679506 10.479154 2.748185 2.173691 3.430997 1.096866 3.914125 2.169337 3.432229 4.968127 6.491674 7.444236 5.722419 6.710762 8.070275 6.555765 8.595135 7.659832 7.180388 8.436115 9.882244 10.673124 9.008936 10.419775 10.667828 11.437736 2.423447 3.660376 4.339103 0.000000 5.185621 7.039846 2.559984 8.619778 8.213644 7.082219 9.443087 9.265878 8.534286 6.405830 9.072169 9.426544 9.701693 4.728403 3.460324 2.186226 3.911286 1.094234 3.437758 2.167196 4.034361 4.765968 8.455655 6.594013 9.169515 10.483837 9.530149 10.309019 8.842661 9.381679 8.568429 9.107343 10.532989 9.162425 9.652306 9.378987 10.787520 5.603856 4.903732 2.517204 5.008084 0.000000 5.486357 7.364849 2.790990 8.884539 9.202336 7.691914 9.236213 9.386462 10.021972 6.821540 10.991947 11.439767 11.933891 4.712026 3.449022 3.920985 2.172173 3.456056 1.093713 2.193803 2.599628 4.116028 9.482768 7.347174 9.050247 10.334002 8.825243 10.480579 9.280226 9.008746 9.985954 11.498891 12.496014 10.900887 11.769302 11.982009 12.972567 4.749656 5.494924 5.017225 2.484980 4.349184 0.000000 7.110242 9.234706 2.121701 10.389752 10.632113 9.141557 10.977713 10.678040 11.206814 8.507337 12.135278 12.740925 12.852262 6.594300 5.173325 5.100639 4.197356 4.074234 2.845981 2.751973 1.109616 2.188997 11.055144 8.565750 10.913777 12.060798 10.601111 11.779850 10.361749 10.317034 11.003243 12.710822 13.825501 12.361953 12.557928 12.802372 13.936580 6.852571 7.341646 6.102683 4.717756 4.503898 2.354372 0.000000 7.444099 9.326671 2.121427 10.991276 11.136675 9.684761 11.437973 11.501060 11.820654 8.809899 12.666949 13.074785 13.490428 6.586581 5.168019 5.094993 4.193627 4.071130 2.842827 2.750034 1.109652 2.189169 11.394914 9.268345 11.203576 12.542289 11.100616 12.605210 11.284991 11.193377 11.775197 12.975687 14.164204 12.602018 13.333195 13.383311 14.566181 6.783931 7.156835 6.097882 4.716306 4.501271 2.352470 1.802187 0.000000 9.018776 10.988200 2.662109 12.560933 12.493372 11.142617 13.214947 13.019786 12.939418 10.392207 13.634388 14.069456 14.248817 8.290938 6.797713 6.217986 6.179873 4.876934 4.819644 3.996951 2.175705 1.103276 12.792312 10.598244 12.996892 14.309834 13.004723 14.119613 12.631194 12.834819 12.837720 13.806031 15.177565 13.743686 14.065298 13.971233 15.350224 8.731413 8.711372 6.994541 6.932029 4.714333 4.661097 3.105529 2.534451 0.000000 8.747878 10.911381 2.663301 12.042589 12.049903 10.678060 12.822009 12.304798 12.386310 10.139488 13.146679 13.763140 13.651888 8.297523 6.802256 6.223499 6.182575 4.880595 4.821641 3.998976 2.175701 1.103274 12.493631 9.994969 12.750195 13.893295 12.584460 13.393997 11.820480 12.084264 12.139819 13.560443 14.865395 13.526518 13.339376 13.421261 14.759773 8.784725 8.863340 6.999793 6.932945 4.718282 4.661785 2.533485 3.105667 1.788796 0.000000 9.451566 11.517708 3.384285 12.840686 12.976912 11.531030 13.449404 13.153000 13.477997 10.852284 14.309136 14.862510 14.942905 8.810181 7.334673 7.021472 6.444267 5.766380 5.032906 4.600290 2.170487 1.105218 13.361015 10.943223 13.331568 14.539538 13.103663 14.255040 12.786106 12.826706 13.282765 14.713762 15.964048 14.517884 14.663203 14.773835 16.044157 9.104821 9.411582 7.928856 6.998781 5.832101 4.529147 2.535913 2.535363 1.792631 1.792567 0.000000 0.5027064 0.0835558 0.0785472 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= 247 247 247 247 248 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 13025 LenP2D= 39643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.32D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 251 251 252 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -963.432878519825 -963.525634669871 -0.092756150046 -963.802405754954 -0.276771085083 -962.341835417743 1.460570337210 -963.773728414182 -1.431892996439 -963.943420999117 -0.169692584935 -963.944203165692 -0.000782166575 -963.944703529194 -0.000500363502 -963.944838094542 -0.000134565348 -963.944847383058 -0.000009288516 -963.945199578390 -0.000352195332 -963.945200261720 -0.000000683330 -963.945200206579 0.000000055141 -963.945200585395 -0.000000378816 -963.945200636279 -0.000000050884 -963.945200637995 -0.000000001716 -963.945200638222 -0.000000000227 -963.945200638227 -0.000000000005 -963.945200638211 0.000000000016 -963.945200638 19 9.608040859387e+02 -5.659221157762e+03 2.027962839951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699681322. IVT= 245494 IEndB= 245494 NGot= 2818572288 MDV= 2129064039 LenX= 2129064039 LenY= 2128989614 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.79080434e-01 -8.78887613e-01 -2.94852974e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001343160 -0.016715527 0.013818240 -0.004510143 0.041863390 -0.036247610 -0.015815847 0.009346706 0.029537989 -0.007477498 -0.024457530 -0.007375933 0.034594838 0.014788376 0.002798535 -0.017580932 0.013744927 0.012786609 -0.008325588 -0.005238246 -0.012809610 0.001210643 -0.010719749 0.008821263 -0.000858456 0.007857872 0.010349337 0.022720431 -0.025130205 0.024418855 0.004914474 -0.001828309 -0.001509274 -0.004662386 0.000465797 -0.002256778 -0.002250009 0.001880561 0.001567716 -0.028291324 0.015279068 -0.012222568 0.025524040 0.009923398 -0.009289760 -0.007301021 0.001108279 0.009431260 -0.005084101 -0.006544717 -0.003780243 -0.002610006 0.008492735 0.016322918 0.009330878 -0.008607592 -0.016501023 0.009169507 -0.001879751 -0.007582874 -0.019444690 -0.010453618 -0.012913148 -0.002887419 0.000623034 0.009786715 -0.004719891 0.002950248 -0.007967060 -0.000767499 -0.002448778 0.006284949 -0.000563804 0.005759348 -0.003137308 0.003878038 -0.005252446 -0.002911385 -0.006911139 -0.004184872 -0.000942974 0.005802242 -0.005030263 -0.001397471 0.003221100 0.002385321 0.004005726 -0.005900134 -0.004499095 -0.000169823 -0.000367599 0.003240178 0.008131843 0.007890493 0.001593737 -0.003587843 0.005227727 -0.007229860 0.000172878 -0.005397676 0.000183014 -0.003371987 -0.002771479 0.002889453 0.004418412 0.008706261 0.002302830 -0.001598391 0.005867020 -0.006725558 0.002001180 0.003357385 0.001055743 -0.005739712 0.002888298 0.006090563 0.000394785 0.003277990 0.004606297 0.002440064 0.004026875 -0.001182187 -0.004803293 -0.005248079 -0.000014282 0.003767130 -0.005231676 -0.003844211 -0.000892126 0.002353561 -0.008217457 -0.004821334 0.006871313 0.002730551 -0.006140907 -0.001354113 0.006066910 -0.000569867 -0.002082219 -0.004127365 0.004475355 -0.003761544 -0.002896716 -0.005191459 0.041863390 0.010350378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -963.982161007704 -963.982242320422 -0.000081312718 -963.982363382782 -0.000121062360 -963.982354169100 0.000009213682 -963.982365189568 -0.000011020467 -963.982365350418 -0.000000160851 -963.982365442162 -0.000000091743 -963.982365454108 -0.000000011946 -963.982365454644 -0.000000000536 -963.982365454765 -0.000000000122 -963.982365454720 0.000000000045 -963.982365455 11 9.590694859013e+02 -5.569402482418e+03 1.984288707489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699681322. IVT= 245494 IEndB= 245494 NGot= 2818572288 MDV= 2129064039 LenX= 2129064039 LenY= 2128989614 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791936 -18.790361 -18.745873 -10.015310 -9.965347 -9.958299 -9.948671 -9.926497 -9.912623 -9.910571 -9.910299 -9.909960 -9.907536 -9.907258 -9.905892 -9.903098 -9.895301 -9.890874 -9.887866 -9.885237 -9.884878 -9.877462 -0.989847 -0.966379 -0.913093 -0.798819 -0.779059 -0.726243 -0.715701 -0.688823 -0.678334 -0.663152 -0.638320 -0.621566 -0.618968 -0.612400 -0.582240 -0.564495 -0.546261 -0.520836 -0.502086 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22.595220 22.606601 22.624587 22.639408 22.648941 22.656149 22.660837 22.675606 22.678977 22.710438 22.774839 22.784290 41.517408 41.564630 41.583078 29.115686 29.116081 29.117142 15.956894 15.957072 15.959615 15.957887 15.959246 15.954870 15.956075 15.954595 15.955037 15.954525 15.955032 15.957632 15.954446 15.956355 15.955260 15.956520 15.956331 15.956198 15.956226 2.473940 2.526380 2.796370 1.455814 1.539384 1.460228 1.590332 1.591685 1.597009 1.449155 1.623454 1.401296 1.381788 1.523263 1.518148 1.614064 1.499494 1.521202 1.495179 1.378834 1.631689 1.222041 1.295762 1.327146 1.034799 1.455005 1.183058 1.312319 1.404982 1.380314 1.568246 0.916841 1.215168 1.201829 1.152464 1.397721 1.170322 1.331593 1.159099 1.312785 1.242351 1.005319 1.243147 1.443851 1.172409 1.116341 1.261191 1.541541 1.263926 2.063189 1.351051 2.003151 1.350202 1.478630 2.197140 1.543711 1.198547 2.340624 1.685224 1.404272 1.900568 1.578183 1.759187 1.640624 2.012269 2.093770 1.230116 1.130075 1.116464 1.119719 1.277176 1.333675 1.205678 1.407404 1.174645 1.307400 1.142900 1.153936 1.019328 1.289554 1.246981 1.072983 1.092966 1.447294 1.434455 1.202742 1.179881 1.112743 1.330824 1.227089 1.237226 1.256333 1.110130 1.465285 1.515627 1.125509 1.158794 1.557089 1.453766 1.405685 1.073039 1.067428 1.273967 1.749061 1.436071 1.300102 1.334109 1.406654 1.576770 1.248588 1.401106 1.521406 1.380270 1.434807 1.501583 1.571854 1.493119 1.326113 1.397757 1.476986 1.497275 1.680886 1.557970 1.255270 1.613168 1.666192 1.659422 1.462945 1.334241 1.898544 2.199435 2.445627 1.912336 1.820792 2.010188 1.951268 2.267163 2.036975 1.933098 2.124403 1.878957 1.611423 1.827028 2.125945 2.308066 1.779478 2.263399 2.088983 2.144513 2.314417 1.795609 2.180422 2.259297 1.957571 2.465009 1.927933 2.143400 2.247692 1.849835 2.330368 1.939062 1.931177 2.827475 2.430029 2.390357 2.352124 1.934130 2.138153 2.170237 2.076220 2.234152 2.296072 2.439246 2.393910 2.556556 2.779619 2.522411 2.800964 2.830473 2.980669 2.844271 2.999162 2.791165 2.917840 2.832217 2.942203 2.897599 3.147419 3.003729 2.926388 3.042257 2.984283 2.944394 2.858350 2.946152 2.853331 2.894209 2.755325 2.782747 2.472994 2.649134 2.635205 2.654616 2.664409 2.670543 2.571085 2.840435 2.754218 2.793269 2.866369 2.688410 2.656486 2.655053 2.760141 2.689368 2.688310 2.666164 2.668405 2.858134 2.650053 2.872156 2.888764 2.885070 2.834492 3.020248 5.021077 5.412180 5.405331 57.408003 57.417546 57.406110 57.405033 57.409226 57.414790 57.407546 57.399665 57.391353 57.382971 57.399414 57.391835 57.389334 57.396692 57.380555 57.382013 57.397106 57.396326 57.382684 105.850300 105.841887 105.838811 9.590694859013D+02 PT19957.900S Sat Sep 2 05:26:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.217696 -0.216679 -0.244194 0.384982 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0.93375 0.89640 0.16102 0.22796 0.17209 0.51402 0.22820 0.51160 0.22266 0.50654 0.22998 0.50920 0.27956 0.50935 0.28354 0.50836 0.27158 0.51326 0.27363 0.50961 0.26866 0.51672 0.28737 0.50717 0.27247 0.50716 0.27332 0.51356 0.24940 0.51186 0.26056 0.50750 0.27481 0.50753 0.27605 0.51385 0.26143 0.50999 0.25574 0.51523 0.24655 0.51602 0.25408 0.51175 0.23879 0.51654 0.23881 0.51460 0.27652 0.51464 0.27726 0.50838 0.25919 0.50838 0.25896 0.50762 0.28518 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274515 -0.277583 -0.265715 0.312755 -0.269847 -0.388170 -0.748667 -0.737388 -0.262536 0.264060 0.358626 -0.794745 -0.791635 -0.436331 0.485255 -0.344804 -0.421247 -0.368367 -0.355631 0.340853 -0.244797 -0.684845 0.257775 0.265748 0.263486 0.211235 0.207117 0.220061 0.213115 0.221726 0.195909 0.220358 0.219526 0.237045 0.227584 0.217686 0.216418 0.224716 0.234275 0.238220 0.229901 0.249455 0.244653 0.208877 0.208102 0.232429 0.232662 0.207193 0.00000 -6.57956364e-01 -6.53792894e-01 2.81168418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6724 -1.6618 0.7147 2.4635 -101.2575 -130.1073 -133.3174 4.3026 9.2421 5.1508 20.3032 -8.5466 -11.7567 4.3026 9.2421 5.1508 -203.1056 61.0924 63.9622 2.8072 -21.7027 29.0798 -15.8299 10.5866 24.2712 8.9845 -13440.2803 -1248.7551 -2007.8605 886.8366 412.3820 479.1888 -203.6634 416.4901 -181.7287 -2773.3125 -2891.4532 -524.7755 -39.5227 114.5788 154.4111 0 -963.9823655 4.058E-9 4.538E-6 15.094965,-6.3541624,-8.7408026,3.1988485,6.8712906,3.8294996 C01 [X(C19H26O3)] -0.6579564 -0.6537929 0.2811684 @ 0.000016981 -0.000006217 -0.000002797 0.000005430 0.000001572 -0.000002439 -0.000002266 -0.000003027 -0.000003201 0.000002798 0.000002775 -0.000026145 -0.000001799 -0.000018386 0.000014830 0.000000418 0.000015196 0.000004135 -0.000002344 -0.000003710 0.000007830 -0.000004675 0.000002179 0.000006276 0.000002534 0.000006090 -0.000001342 -0.000016443 -0.000005541 0.000010306 -0.000004462 -0.000000219 -0.000000296 0.000000469 -0.000000990 0.000002635 0.000001092 -0.000000436 0.000002134 -0.000005566 0.000009665 -0.000005675 -0.000000124 0.000001224 0.000003804 0.000002122 0.000001251 -0.000002854 -0.000000287 -0.000001794 -0.000002722 -0.000003179 -0.000001095 -0.000001677 0.000000298 0.000000332 0.000000500 0.000001800 0.000002540 -0.000000133 0.000003293 0.000005483 -0.000001382 -0.000000354 -0.000002154 -0.000000867 -0.000001499 0.000000461 -0.000001862 0.000002231 -0.000003432 -0.000000323 -0.000001833 0.000000569 0.000000749 0.000001856 0.000003002 0.000000426 0.000003481 -0.000002863 0.000000592 0.000000330 -0.000000630 0.000003377 -0.000002193 -0.000001270 0.000000064 0.000001717 -0.000001481 0.000000135 0.000000028 -0.000000857 0.000001508 0.000001005 -0.000001675 0.000000922 0.000000939 -0.000000667 -0.000000135 0.000000608 -0.000000109 0.000000800 0.000000235 -0.000000859 0.000001053 -0.000002133 -0.000001148 0.000000266 -0.000000421 -0.000000157 0.000001674 0.000001029 -0.000001392 0.000000923 0.000001148 -0.000001109 -0.000000198 -0.000000037 -0.000000008 -0.000000472 0.000000320 0.000000861 -0.000000138 0.000000214 0.000001145 -0.000000987 0.000000557 0.000000948 -0.000001669 0.000000703 0.000000753 -0.000000188 -0.000001814 -0.000000602 -0.000001665 0.000000874 0.000002037 -0.000001398 -0.000002143 0.000001164 -0.000001646 -0.000000940 0.000002580 -0.000002729 276.20149999999984 AuxInfo=1/0/N:22,12,13,7,8,21,16,17,18,19,9,14,11,15,20,5,6,10,4,2,3,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.3,20.1/rA:48OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000158135 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:22,12,13,7,8,21,16,17,18,19,9,14,11,15,20,5,6,10,4,2,3,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.3,20.1/rA:48OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12301.inp" -scrdir="/scratch/" chk=000158135-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158135 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000177 0.000052 0.083218 0.024985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.090509e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1662.0619029177 272 632 272 82 82 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 48 48 48 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 0 0 276.20149999999984 AuxInfo=1/0/N:22,12,13,7,8,21,16,17,18,19,9,14,11,15,20,5,6,10,4,2,3,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.3,20.1/rA:48OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337541 0.000000 6.373916 8.409447 0.000000 3.737033 3.206678 9.900844 0.000000 3.769460 3.055494 9.845092 1.537984 0.000000 2.368812 2.456414 8.481451 1.561016 1.569921 0.000000 4.297339 3.134846 10.575944 1.527388 2.623226 2.669853 0.000000 4.682610 4.649848 10.391041 1.528642 2.652372 2.614869 2.556973 0.000000 4.751139 4.394753 10.334020 2.669608 1.484933 2.648618 3.927429 3.130081 0.000000 1.403727 1.260190 7.753659 2.669660 2.617490 1.481591 3.116914 3.916804 3.835549 0.000000 5.730272 5.160936 11.083624 3.909351 2.550429 3.840664 4.976875 4.424109 1.367256 4.802061 0.000000 6.116262 5.067669 11.546898 4.576034 3.123321 4.476701 5.295492 5.428376 2.558382 5.066506 1.518453 0.000000 6.907144 6.609349 11.775066 5.140297 3.926887 5.075218 6.314523 5.316045 2.509386 6.134655 1.519980 2.556411 0.000000 1.508294 2.745154 5.748096 5.035854 5.024502 3.761752 5.297083 6.089300 6.069289 2.461537 6.914106 7.064296 8.132761 0.000000 2.437504 4.210404 4.243511 6.164429 6.142406 4.788992 6.599750 7.015733 6.995512 3.722410 7.830963 8.103118 8.891614 1.505091 0.000000 3.144329 4.936008 3.682928 6.771646 6.478047 5.264037 7.426780 7.584528 7.076748 4.373952 7.750684 8.030058 8.647921 2.543915 1.421888 0.000000 3.428504 5.209207 3.759783 6.971165 7.194054 5.732787 7.292468 7.675408 8.103756 4.724913 9.043777 9.390890 10.097478 2.540559 1.413463 2.434352 0.000000 4.410828 6.325492 2.383695 7.987939 7.729198 6.484588 8.705659 8.661738 8.214749 5.705228 8.875412 9.233272 9.639083 3.838141 2.460610 1.404265 2.817279 0.000000 4.631034 6.553289 2.497241 8.170640 8.354543 6.885172 8.601637 8.753477 9.132454 5.992067 10.043961 10.458015 10.978766 3.846646 2.466873 2.827404 1.413510 2.456797 0.000000 5.027532 7.026551 1.401979 8.622642 8.587969 7.209065 9.235849 9.201426 9.178562 6.402997 9.964573 10.383741 10.766022 4.349938 2.844858 2.443776 2.441943 1.419545 1.417295 0.000000 7.309760 9.350639 1.476987 10.774599 10.885305 9.442780 11.358423 11.185417 11.451120 8.706190 12.290414 12.795141 13.013183 6.641734 5.164195 4.908983 4.315592 3.740357 2.903140 2.466742 0.000000 8.665841 10.736983 2.410874 12.099666 12.141399 10.736945 12.763660 12.458137 12.597337 10.062852 13.376603 13.906908 13.989784 8.044058 6.545866 6.092358 5.804406 4.783525 4.399997 3.730234 1.526169 0.000000 4.001503 2.652168 10.162767 2.209439 1.096345 2.219482 2.701545 3.547710 2.198298 2.689328 2.785866 2.777656 4.294925 5.013209 6.271367 6.635859 7.384215 7.962467 8.612107 8.863963 11.229238 12.511905 0.000000 2.439641 3.346139 7.952396 2.259931 2.284566 1.093478 3.559406 2.724051 2.836328 2.168703 4.063717 4.956303 5.052505 3.943255 4.657616 4.979628 5.545417 6.055967 6.544367 6.764180 8.915732 10.144401 3.130841 0.000000 4.063087 2.382297 10.379098 2.191208 2.768773 2.820556 1.102518 3.517474 4.201796 2.781369 5.088488 5.117057 6.539227 4.828887 6.245180 7.085449 7.013262 8.426063 8.375899 9.003893 11.200656 12.623118 2.439418 3.861277 0.000000 5.372001 4.065715 11.666354 2.167757 3.088474 3.555908 1.106473 2.827846 4.166989 4.143880 5.074046 5.341275 6.338613 6.376660 7.694928 8.489118 8.398476 9.774740 9.706639 10.331282 12.454925 13.853881 3.094650 4.403002 1.793586 0.000000 4.375171 3.546788 10.401929 2.180446 3.526813 3.151827 1.106867 2.801935 4.810847 3.441700 5.958728 6.362560 7.248435 5.291243 6.517993 7.493668 7.006162 8.709992 8.301825 9.073786 11.055925 12.491258 3.714303 3.880207 1.787579 1.788713 0.000000 5.698694 5.371722 11.489494 2.175875 3.102807 3.510237 2.856047 1.106511 3.366801 4.800671 4.481491 5.454872 5.266877 7.078257 8.070399 8.628482 8.752227 9.728661 9.850827 10.297974 12.291595 13.559865 3.875421 3.724006 3.867234 2.680152 3.208327 0.000000 4.723591 5.085591 10.031430 2.206249 2.846718 2.736861 3.525455 1.103875 2.880227 4.164148 4.171039 5.393225 4.834579 6.210968 6.959825 7.352864 7.655166 8.332521 8.613882 8.920966 10.870827 12.062786 3.900185 2.435325 4.374069 3.859064 3.802035 1.786185 0.000000 4.775670 4.950523 10.241731 2.173450 3.548590 3.115610 2.775529 1.105888 4.182847 4.195908 5.503232 6.473093 6.393687 6.107389 6.964573 7.676296 7.429852 8.693307 8.485904 9.066313 10.905690 12.206675 4.369809 3.144738 3.786274 3.137616 2.563046 1.789599 1.782747 0.000000 4.990414 5.062226 10.253394 2.897250 2.202281 2.913585 4.327865 2.821129 1.100242 4.284267 2.110687 3.527424 2.664854 6.417493 7.189626 7.242277 8.202690 8.268836 9.139469 9.165757 11.324967 12.426510 3.144462 2.727199 4.811357 4.576793 5.050291 3.091264 2.224976 3.833920 0.000000 6.386066 5.492224 11.365789 5.424790 3.905265 5.059937 6.199922 6.305236 3.287363 5.491313 2.169472 1.108265 2.806365 7.213540 8.136789 7.888087 9.486148 9.027556 10.473484 10.264152 12.680014 13.718978 3.554502 5.437645 5.934838 6.346671 7.239489 6.428725 6.162791 7.333081 4.167488 0.000000 7.118088 5.902014 12.652120 5.186972 3.873316 5.347977 5.758041 5.935674 3.274883 5.990404 2.172232 1.108453 2.831026 8.067383 9.159163 9.125354 10.430729 10.338523 11.526530 11.481340 13.893004 15.012196 3.487367 5.870675 5.618143 5.594891 6.854672 5.761571 5.972093 6.999970 4.163892 1.775725 0.000000 5.530505 4.175226 11.198416 4.126690 2.732752 4.017934 4.616633 5.226831 2.741312 4.377255 2.203428 1.101569 3.525862 6.366731 7.524854 7.589408 8.793540 8.870791 9.939085 9.970142 12.406522 13.586954 2.045982 4.696188 4.264086 4.728383 5.685150 5.331321 5.372147 6.191909 3.829536 1.784083 1.786601 0.000000 6.933605 6.932330 11.603780 5.108091 4.118086 5.071107 6.415799 4.987286 2.634332 6.281489 2.187666 3.515684 1.103973 8.259772 8.917170 8.677760 10.039961 9.587654 10.856041 10.644874 12.792129 13.738069 4.729042 4.849229 6.797119 6.468887 7.245521 4.954496 4.330971 6.012289 2.313719 3.822865 3.839797 4.373428 0.000000 7.150068 6.965022 11.581613 5.912798 4.583964 5.597799 7.106323 6.197378 3.244880 6.501740 2.178782 2.831275 1.108593 8.272774 8.923745 8.513267 10.184517 9.432585 10.986055 10.639522 12.883209 13.782257 4.860501 5.512502 7.222397 7.225032 8.040992 6.260719 5.656181 7.250556 3.440276 2.627754 3.202183 3.841542 1.790604 0.000000 7.840600 7.323433 12.869894 5.725607 4.582254 5.888307 6.757119 5.848785 3.247708 6.958845 2.179391 2.828790 1.108657 9.057377 9.893598 9.694966 11.100505 10.716525 12.023390 11.843461 14.104453 15.093429 4.836780 5.966475 6.997359 6.605529 7.731071 5.598810 5.471629 6.943542 3.449006 3.160926 2.652066 3.853143 1.790413 1.776501 0.000000 2.124673 2.816950 6.269224 5.147609 5.391866 4.123945 5.113523 6.204171 6.599076 2.783250 7.517366 7.630252 8.815442 1.104508 2.177751 3.462575 2.669200 4.630278 4.076473 4.876634 6.969012 8.439321 5.323739 4.445086 4.609534 6.187441 4.934385 7.160093 6.490800 6.079117 6.961962 7.887917 8.567990 6.840611 8.942942 9.052659 9.684162 0.000000 2.118852 2.528459 6.246775 5.284211 5.001130 4.006075 5.497278 6.504676 6.018277 2.618915 6.677237 6.607571 7.930379 1.105049 2.188466 2.799553 3.371822 4.158714 4.576239 4.887025 7.251277 8.591512 4.783537 4.343064 4.858210 6.513631 5.671814 7.417840 6.647830 6.675015 6.527033 6.656869 7.600678 5.860974 8.198598 7.989404 8.819818 1.789772 0.000000 3.116870 4.635660 4.548469 6.485390 5.956700 4.937607 7.223628 7.376888 6.438771 4.116390 6.967659 7.168553 7.831581 2.750104 2.180886 1.096246 3.429130 2.165378 3.923641 3.435288 5.869979 6.947951 6.055595 4.701118 6.841122 8.234267 7.451924 8.366137 7.109541 7.625675 6.684834 6.937167 8.267944 6.778651 7.942344 7.619833 8.869701 3.810817 2.661158 0.000000 3.615005 5.144434 4.657797 6.855023 7.278323 5.796857 6.978917 7.545515 8.324063 4.761167 9.343592 9.679506 10.479153 2.748184 2.173690 3.430997 1.096865 3.914125 2.169337 3.432228 4.968127 6.491674 7.444236 5.722419 6.710762 8.070275 6.555765 8.595136 7.659832 7.180387 8.436115 9.882243 10.673124 9.008935 10.419774 10.667828 11.437735 2.423446 3.660375 4.339103 0.000000 5.185622 7.039846 2.559984 8.619778 8.213645 7.082219 9.443088 9.265878 8.534286 6.405831 9.072170 9.426544 9.701694 4.728403 3.460325 2.186226 3.911286 1.094234 3.437758 2.167196 4.034361 4.765967 8.455656 6.594014 9.169516 10.483837 9.530149 10.309021 8.842662 9.381679 8.568430 9.107344 10.532989 9.162425 9.652306 9.378987 10.787520 5.603856 4.903732 2.517204 5.008083 0.000000 5.486357 7.364849 2.790990 8.884539 9.202336 7.691914 9.236213 9.386461 10.021972 6.821540 10.991948 11.439767 11.933891 4.712026 3.449022 3.920985 2.172174 3.456056 1.093713 2.193803 2.599628 4.116027 9.482768 7.347174 9.050247 10.334002 8.825243 10.480579 9.280225 9.008746 9.985954 11.498891 12.496014 10.900887 11.769301 11.982008 12.972566 4.749656 5.494924 5.017225 2.484980 4.349184 0.000000 7.110242 9.234706 2.121700 10.389751 10.632112 9.141556 10.977713 10.678039 11.206814 8.507337 12.135278 12.740925 12.852261 6.594300 5.173325 5.100639 4.197357 4.074234 2.845981 2.751973 1.109616 2.188997 11.055144 8.565749 10.913777 12.060798 10.601111 11.779851 10.361749 10.317033 11.003243 12.710821 13.825500 12.361952 12.557927 12.802371 13.936579 6.852570 7.341646 6.102683 4.717756 4.503897 2.354371 0.000000 7.444100 9.326672 2.121427 10.991276 11.136675 9.684761 11.437974 11.501060 11.820654 8.809900 12.666949 13.074786 13.490428 6.586582 5.168020 5.094993 4.193628 4.071130 2.842828 2.750035 1.109652 2.189169 11.394915 9.268346 11.203577 12.542290 11.100616 12.605211 11.284992 11.193377 11.775198 12.975687 14.164204 12.602018 13.333195 13.383311 14.566181 6.783932 7.156835 6.097882 4.716307 4.501271 2.352471 1.802187 0.000000 9.018777 10.988200 2.662110 12.560933 12.493372 11.142616 13.214947 13.019786 12.939417 10.392207 13.634389 14.069456 14.248817 8.290938 6.797713 6.217986 6.179873 4.876934 4.819645 3.996951 2.175705 1.103276 12.792312 10.598245 12.996893 14.309834 13.004723 14.119613 12.631194 12.834818 12.837720 13.806031 15.177565 13.743686 14.065297 13.971233 15.350223 8.731413 8.711371 6.994542 6.932029 4.714333 4.661097 3.105528 2.534450 0.000000 8.747878 10.911381 2.663302 12.042589 12.049903 10.678060 12.822009 12.304798 12.386310 10.139489 13.146680 13.763141 13.651888 8.297524 6.802257 6.223499 6.182576 4.880595 4.821642 3.998976 2.175702 1.103274 12.493632 9.994970 12.750196 13.893296 12.584461 13.393998 11.820481 12.084264 12.139820 13.560443 14.865396 13.526519 13.339376 13.421261 14.759773 8.784726 8.863340 6.999793 6.932946 4.718282 4.661785 2.533485 3.105667 1.788796 0.000000 9.451566 11.517708 3.384285 12.840686 12.976912 11.531030 13.449404 13.152999 13.477997 10.852284 14.309136 14.862510 14.942905 8.810181 7.334673 7.021471 6.444268 5.766380 5.032906 4.600290 2.170487 1.105218 13.361015 10.943224 13.331568 14.539539 13.103663 14.255041 12.786106 12.826706 13.282765 14.713762 15.964048 14.517884 14.663202 14.773834 16.044156 9.104821 9.411582 7.928856 6.998781 5.832101 4.529147 2.535913 2.535363 1.792630 1.792566 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:22,12,13,7,8,21,16,17,18,19,9,14,11,15,20,5,6,10,4,2,3,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,18.3,20.1/rA:48OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5027064 0.0835558 0.0785472 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= 17020 NPrTT= 85618 LenC2= 13025 LenP2D= 39643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.32D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 253 253 253 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -963.512902268099 -963.565802666850 -0.052900398751 -963.808234034258 -0.242431367407 -962.660302703357 1.147931330901 -963.868351379703 -1.208048676346 -963.979364195310 -0.111012815607 -963.981842728265 -0.002478532956 -963.982213704407 -0.000370976141 -963.982276602123 -0.000062897716 -963.982280022903 -0.000003420780 -963.982377569662 -0.000097546760 -963.982377452256 0.000000117406 -963.982377883077 -0.000000430821 -963.982377972393 -0.000000089316 -963.982378018503 -0.000000046110 -963.982378021277 -0.000000002774 -963.982378021412 -0.000000000135 -963.982378021412 0.000000000000 -963.982378021 18 9.590693671964e+02 -5.569402246951e+03 1.984288598816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680690. IVT= 244862 IEndB= 244862 NGot= 2818572288 MDV= 2129064671 LenX= 2129064671 LenY= 2128990246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699450020. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.36D+02 9.86D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.06D+02 2.84D+00. 144 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.11D-01 6.22D-02. 144 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.00D-04 7.44D-04. 76 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 8.84D-09 9.04D-06. 4 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 7.55D-13 5.72D-08. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 4.52D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 658 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.918 11.041 220.843 -21.546 -7.921 167.613 452.913 17.667 398.929 -61.699 -18.033 292.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3105S Sat Sep 2 05:33:25 2017 -18.79194 -18.79036 -18.74587 -10.01531 -9.96534 -9.95830 -9.94867 -9.92651 -9.91263 -9.91057 -9.91030 -9.90996 -9.90754 -9.90726 -9.90588 -9.90310 -9.89530 -9.89086 -9.88788 -9.88524 -9.88487 -9.87748 -0.98985 -0.96638 -0.91309 -0.79883 -0.77906 -0.72624 -0.71570 -0.68882 -0.67834 -0.66316 -0.63832 -0.62157 -0.61897 -0.61240 -0.58224 -0.56450 -0.54626 -0.52084 -0.50209 -0.48327 -0.47568 -0.47328 -0.43824 -0.43394 -0.43129 -0.42688 -0.41496 -0.40117 -0.39940 -0.39452 -0.38849 -0.37892 -0.37754 -0.37535 -0.36663 -0.35457 -0.35138 -0.35008 -0.34706 -0.34303 -0.33632 -0.33482 -0.32978 -0.32617 -0.32098 -0.31940 -0.31632 -0.30954 -0.30529 -0.29445 -0.28339 -0.27905 -0.27695 -0.27120 -0.24521 -0.23892 -0.22784 -0.21727 -0.19337 -0.18749 -0.04355 -0.03737 -0.03507 -0.00155 0.05380 0.06615 0.08160 0.08518 0.08873 0.09082 0.09952 0.10126 0.10743 0.10889 0.11268 0.11358 0.12052 0.13098 0.13245 0.14140 0.14590 0.14654 0.14994 0.15295 0.15761 0.16046 0.16128 0.16490 0.16526 0.17428 0.17637 0.18107 0.18204 0.18664 0.19014 0.19516 0.19778 0.20360 0.20570 0.21023 0.21246 0.21645 0.21938 0.23473 0.23827 0.23966 0.24385 0.24782 0.25382 0.25957 0.26750 0.26857 0.27855 0.28187 0.28308 0.28978 0.29401 0.29700 0.30225 0.30937 0.31533 0.32013 0.32558 0.33534 0.33750 0.34087 0.34203 0.34740 0.35689 0.36128 0.36865 0.37433 0.37852 0.38063 0.38640 0.39616 0.39888 0.40361 0.40945 0.41236 0.41800 0.42709 0.43279 0.43757 0.44105 0.44353 0.44970 0.45549 0.46824 0.47731 0.48212 0.50151 0.50804 0.51434 0.51705 0.53086 0.53434 0.54428 0.55480 0.56709 0.58646 0.59043 0.61840 0.62431 0.63948 0.65152 0.65585 0.66774 0.69058 0.69322 0.72697 0.75048 0.76232 0.76991 0.78999 0.81122 0.83634 0.85644 0.86187 0.86595 0.87059 0.87475 0.88262 0.89193 0.92311 0.92880 0.94110 0.94670 0.96291 0.98061 0.98514 1.00616 1.01487 1.02527 1.04242 1.04336 1.04949 1.05362 1.06008 1.06605 1.07582 1.08388 1.09151 1.09888 1.10680 1.12155 1.12662 1.13969 1.14956 1.16430 1.17625 1.18347 1.18693 1.20766 1.22875 1.27022 1.28658 1.29602 1.31585 1.32847 1.34268 1.38096 1.42470 1.43606 1.47873 1.68021 1.79032 1.79487 22.30321 22.35719 22.44760 22.49670 22.52132 22.53401 22.57249 22.59521 22.60660 22.62459 22.63941 22.64893 22.65615 22.66083 22.67560 22.67897 22.71043 22.77485 22.78429 41.51741 41.56463 41.58308 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274538 -0.277661 -0.265745 0.312169 -0.269463 -0.388255 -0.748574 -0.737287 -0.262532 0.264245 0.358692 -0.794649 -0.791739 -0.436411 0.485383 -0.344875 -0.421239 -0.368287 -0.355869 0.341012 -0.244768 -0.684798 0.257673 0.265760 0.263487 0.211258 0.207134 0.220073 0.213130 0.221737 0.195912 0.220334 0.219499 0.237032 0.227592 0.217714 0.216444 0.224731 0.234289 0.238229 0.229870 0.249429 0.244680 0.208847 0.208086 0.232414 0.232651 0.207187 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 O O O C C C C C C C C C C C C C C C C C C C -0.274538 -0.277661 -0.265745 0.312169 -0.011790 -0.122495 -0.066695 -0.082348 -0.066620 0.264245 0.358692 -0.117785 -0.129990 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.6992 8.9808 15.6113 25.2282 42.3091 60.7081 78.2152 86.0134 103.4240 116.5267 126.5207 131.5114 140.4828 162.5867 174.1216 179.0178 193.2231 212.1143 241.0921 246.7625 258.1455 275.4751 284.5095 305.8941 328.7389 335.2127 359.8868 375.8449 413.5072 415.5995 420.5609 435.6590 461.2891 500.6044 510.1039 527.3313 560.5246 625.7526 631.8758 689.5942 719.5139 729.1198 760.1662 800.6418 808.5995 818.7082 827.1019 832.0708 838.0581 860.4768 868.5304 888.5694 902.9042 936.1835 945.8473 949.9032 958.8896 963.9375 968.3667 979.3291 990.8271 1004.1994 1012.9547 1036.2451 1037.1413 1053.6863 1074.6899 1081.4582 1112.8674 1114.9401 1120.9013 1126.9158 1135.7947 1165.4409 1178.9180 1191.9218 1196.6228 1222.9118 1234.9248 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