Gaussian 09 GINC-KIMIK2028 CBGUSER 000290624 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 320.2555999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,20,13,19,12,15,17,16,18,14,10,9,6,7,8,4,5,11,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:42OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;s4;s1s2s8;s9;s10s12;s8;s6;s7;s6;s7;s9;s14s19;s15;s16;s17;s18;s21s23;s22s24;s10;s12;s13;s15;s16;s17;s18;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9230.inp" -scrdir="/scratch/" chk=000290624.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290624 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 3 11 11 4 6 7 5 10 8 9 15 17 16 18 11 14 12 19 13 27 13 28 29 20 34 21 30 22 31 23 32 24 33 20 35 36 25 37 26 38 25 39 26 40 41 42 1.4704 1.3846 1.2078 1.518 1.5258 1.5235 1.4323 1.3766 1.4301 1.418 1.4045 1.4 1.4021 1.402 1.4802 1.3786 1.4304 1.4314 1.4245 1.0924 1.3726 1.0896 1.0899 1.423 1.0946 1.396 1.0943 1.3973 1.0904 1.3988 1.0895 1.3977 1.0921 1.3738 1.0909 1.09 1.3991 1.089 1.3989 1.0886 1.3977 1.0885 1.3982 1.0889 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 6 3 3 5 4 4 8 3 3 15 3 3 16 5 5 11 5 5 12 4 4 13 1 1 2 9 9 13 10 10 12 8 8 20 6 6 21 7 7 22 6 6 23 7 7 24 9 9 20 14 14 19 15 15 25 16 16 26 17 17 25 18 18 26 21 21 23 22 22 24 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 4 6 7 6 7 7 5 10 10 8 9 9 15 17 17 16 18 18 11 14 14 12 19 19 13 27 27 2 8 8 13 28 28 12 29 29 20 34 34 21 30 30 22 31 31 23 32 32 24 33 33 20 35 35 19 36 36 25 37 37 26 38 38 25 39 39 26 40 40 23 41 41 24 42 42 122.5741 111.6473 104.9583 102.4365 112.6958 111.7219 112.7162 118.6545 121.6791 119.5894 121.1397 119.8126 119.0452 118.0116 122.3368 119.6488 120.6356 119.4613 119.8983 119.0868 120.6894 120.0917 118.992 119.0167 121.9911 120.5785 120.9273 118.4925 114.8215 117.8686 127.1328 120.2229 118.7911 120.985 120.645 118.4878 120.8648 120.0409 120.3592 119.5933 120.1964 119.3344 120.4661 119.8756 120.3689 119.7524 119.985 120.7612 119.2525 119.9811 119.6213 120.3899 120.6848 118.5748 120.7404 120.3717 118.6896 120.9324 120.0495 119.844 120.1065 120.2168 119.8022 119.98 120.2704 119.731 119.9982 120.1158 119.7925 120.0915 119.8496 120.042 120.1083 119.9102 120.0319 120.0573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 11 11 11 3 3 1 1 6 6 7 7 1 1 4 4 7 7 1 1 4 4 6 6 3 3 10 10 3 3 5 5 4 4 9 9 4 4 8 8 3 3 17 17 3 3 15 15 3 3 18 18 3 3 16 16 5 5 14 14 5 5 11 11 5 5 19 19 5 5 12 12 4 4 27 27 9 9 28 28 8 8 34 34 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 9 9 35 35 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 1 1 1 1 1 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 11 11 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 10 10 10 10 8 8 8 8 9 9 9 9 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 11 11 11 11 14 14 14 14 12 12 12 12 19 19 19 19 13 13 13 13 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 4 6 7 2 8 5 10 5 10 5 10 15 17 15 17 15 17 16 18 16 18 16 18 8 9 8 9 13 27 13 27 11 14 11 14 12 19 12 19 21 30 21 30 23 32 23 32 22 31 22 31 24 33 24 33 1 2 1 2 20 34 20 34 13 28 13 28 20 35 20 35 12 29 12 29 10 29 10 29 19 36 19 36 25 37 25 37 26 38 26 38 25 39 25 39 26 40 26 40 14 36 14 36 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 42 35.8236 -86.5685 155.5117 163.0491 -21.4404 -28.2745 154.9305 89.565 -87.23 -142.3238 40.8812 -36.8556 143.7611 -158.5653 22.0514 73.8462 -105.5371 143.5498 -37.2506 -96.8142 82.3853 31.2862 -149.5143 8.4114 -172.1675 -174.7251 4.696 174.3478 -5.1629 -2.4179 178.0714 7.7889 -176.3848 -171.6366 4.1898 -3.6768 176.5013 175.7564 -4.0654 -179.4578 1.1775 -0.0573 -179.422 179.276 -1.1315 -0.0975 179.495 178.6732 -1.97 -0.5228 178.8339 -178.9213 2.0839 0.2842 -178.7106 -1.9386 172.9487 -177.7905 -2.9031 -1.3497 179.5897 174.4348 -4.6258 0.4012 -179.2347 -179.7825 0.5815 1.19 -178.7916 -178.6263 1.3921 -0.8905 179.6723 178.6319 -0.8052 1.905 -178.6713 -178.4672 0.9565 -1.6223 179.2803 177.4455 -1.6519 0.1895 -179.7209 179.5469 -0.3635 0.3353 179.9667 -179.0254 0.606 0.1208 179.8952 -179.4778 0.2966 0.1436 -179.677 179.1305 -0.69 1.6879 -179.2352 -178.3309 0.746 -0.1663 179.9767 179.7439 -0.1131 0.0921 179.8154 -179.5387 0.1846 0.0112 179.8681 -179.7626 0.0943 -0.3321 179.9447 179.4879 -0.2353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15846 LenP2D= 50724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.17D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00516 0.00728 0.01217 0.01429 0.01486 0.01534 0.01622 0.01736 0.01758 0.01834 0.01960 0.01979 0.01990 0.02063 0.02075 0.02083 0.02088 0.02091 0.02094 0.02099 0.02105 0.02107 0.02108 0.02109 0.02111 0.02113 0.02113 0.02116 0.02120 0.02123 0.02125 0.02155 0.02185 0.02232 0.02271 0.04954 0.07003 0.07708 0.11159 0.13437 0.15882 0.15976 0.15993 0.15997 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16039 0.16080 0.16158 0.18348 0.21745 0.21957 0.22000 0.22018 0.22050 0.22081 0.22232 0.23058 0.23384 0.23511 0.23656 0.24331 0.24847 0.24964 0.26368 0.27860 0.29520 0.30075 0.31730 0.32214 0.33821 0.34295 0.34373 0.34581 0.34684 0.34729 0.34806 0.34821 0.34837 0.34875 0.34929 0.34949 0.34972 0.34978 0.34981 0.35040 0.35103 0.35500 0.38028 0.38567 0.39849 0.39884 0.41267 0.41639 0.41755 0.41892 0.41987 0.42614 0.45273 0.45505 0.45653 0.45784 0.45881 0.46006 0.46061 0.46654 0.47607 0.47783 0.48227 0.48986 0.49611 0.92038 RFO step: Lambda=-1.12901676D-07. 1 2 0.00104406 0.00000073 0.00000046 0.00000013 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.87331 2.66343 2.36313 2.89757 2.92410 2.90608 2.71076 2.64262 2.71593 2.73131 2.68279 2.67398 2.67457 2.67912 2.81498 2.64980 2.70888 2.70859 2.70251 2.06856 2.63783 2.07148 2.06940 2.69252 2.06879 2.66459 2.06857 2.67215 2.06961 2.67323 2.06888 2.66592 2.06773 2.64387 2.07204 2.06890 2.67461 2.07035 2.66914 2.07062 2.66842 2.07078 2.67412 2.07065 2.07070 2.07078 2.09880 1.91752 1.85370 1.81428 1.95079 1.95691 1.96236 2.06109 2.13283 2.08451 2.11111 2.09310 2.07888 2.06631 2.13821 2.07817 2.11633 2.08583 2.07992 2.09695 2.10218 2.07843 2.07621 2.07419 2.13279 2.10847 2.08940 2.08526 2.06312 2.03841 2.17706 2.09801 2.07912 2.10603 2.10388 2.08074 2.09843 2.10018 2.06901 2.11347 2.10252 2.07822 2.10228 2.10177 2.09223 2.08912 2.10176 2.09728 2.08413 2.10120 2.08204 2.09968 2.11033 2.07351 2.09935 2.09806 2.08717 2.09758 2.09904 2.08840 2.09574 2.09813 2.08860 2.09644 2.09936 2.08768 2.09614 2.09930 2.08943 2.09446 2.08551 2.09874 2.09893 2.08602 2.09881 2.09834 0.76230 -1.35037 2.85940 2.78617 -0.45340 -0.60923 2.63762 1.44398 -1.59236 -2.61742 0.62942 -0.69172 2.48394 -2.78286 0.39281 1.28149 -1.82603 2.47624 -0.71619 -1.73669 1.35406 0.47888 -2.71355 0.18682 -2.96928 -3.05703 0.07006 2.99928 -0.13062 -0.03570 3.11759 0.16891 -3.08750 -2.95829 0.06849 -0.05092 3.08888 3.07643 -0.06695 -3.11490 0.04606 -0.00618 -3.12841 3.11117 -0.03687 0.00388 3.13902 3.08835 -0.06566 -0.00257 3.12660 -3.09560 0.07076 -0.00378 -3.12061 -0.03987 2.99662 -3.06821 -0.03172 -0.01784 -3.12509 3.01014 -0.09710 -0.00296 -3.13790 3.14049 0.00554 0.01581 -3.12914 -3.12764 0.01060 -0.01857 3.14045 3.11136 -0.01281 0.03781 -3.12139 -3.11054 0.01345 -0.03474 3.13604 3.07162 -0.04079 0.00576 -3.13338 3.12772 -0.01142 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-0.00010 0.00014 -0.00004 -0.00009 0.00013 0.00004 0.00006 -0.00010 0.00000 0.00001 -0.00001 -0.00006 0.00002 0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00007 0.00010 -0.00004 -0.00009 0.00013 0.00004 -0.00005 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00078 0.00054 0.00070 -0.00044 -0.00074 -0.00043 -0.00054 -0.00025 -0.00037 -0.00022 -0.00033 -0.00017 0.00061 -0.00025 0.00054 -0.00036 0.00042 -0.00177 -0.00107 -0.00192 -0.00123 -0.00173 -0.00104 0.00003 0.00002 0.00015 0.00014 -0.00012 -0.00017 -0.00023 -0.00028 0.00001 -0.00009 0.00002 -0.00008 0.00004 0.00008 0.00003 0.00007 0.00052 0.00047 -0.00023 -0.00028 -0.00049 -0.00065 0.00029 0.00014 0.00019 0.00014 -0.00049 -0.00055 -0.00014 -0.00026 0.00054 0.00042 0.00034 0.00001 0.00044 0.00011 0.00003 0.00001 -0.00007 -0.00008 -0.00013 -0.00001 -0.00017 -0.00005 -0.00002 0.00002 0.00003 0.00007 0.00014 0.00016 0.00020 0.00021 0.00004 0.00002 -0.00008 -0.00010 0.00003 0.00006 0.00005 0.00008 0.00002 0.00008 0.00007 0.00013 0.00013 0.00015 0.00019 0.00021 -0.00014 -0.00005 0.00001 0.00010 -0.00022 -0.00021 -0.00010 -0.00010 -0.00004 -0.00007 -0.00008 -0.00011 0.00014 -0.00010 0.00008 -0.00016 0.00019 -0.00005 0.00017 -0.00007 -0.00008 0.00015 -0.00017 0.00006 -0.00015 0.00009 -0.00016 0.00008 2.87318 2.66363 2.36310 2.89762 2.92418 2.90606 2.71065 2.64267 2.71588 2.73125 2.68271 2.67407 2.67453 2.67910 2.81503 2.64978 2.70887 2.70863 2.70252 2.06856 2.63789 2.07148 2.06939 2.69255 2.06881 2.66465 2.06856 2.67217 2.06962 2.67319 2.06887 2.66593 2.06775 2.64389 2.07205 2.06889 2.67455 2.07037 2.66916 2.07063 2.66847 2.07079 2.67413 2.07067 2.07070 2.07079 2.09856 1.91745 1.85379 1.81412 1.95097 1.95694 1.96226 2.06102 2.13293 2.08449 2.11109 2.09313 2.07888 2.06635 2.13817 2.07815 2.11640 2.08572 2.07999 2.09699 2.10218 2.07838 2.07625 2.07423 2.13270 2.10849 2.08942 2.08521 2.06313 2.03829 2.17714 2.09797 2.07902 2.10617 2.10385 2.08065 2.09856 2.10022 2.06907 2.11337 2.10252 2.07822 2.10227 2.10171 2.09225 2.08916 2.10176 2.09725 2.08416 2.10118 2.08205 2.09969 2.11029 2.07344 2.09945 2.09803 2.08708 2.09771 2.09908 2.08834 2.09576 2.09816 2.08856 2.09644 2.09937 2.08767 2.09614 2.09929 2.08943 2.09446 2.08547 2.09875 2.09896 2.08601 2.09883 2.09833 0.76308 -1.34983 2.86010 2.78574 -0.45414 -0.60966 2.63707 1.44373 -1.59273 -2.61764 0.62909 -0.69189 2.48456 -2.78310 0.39335 1.28113 -1.82560 2.47448 -0.71726 -1.73861 1.35284 0.47715 -2.71459 0.18685 -2.96926 -3.05688 0.07020 2.99916 -0.13079 -0.03592 3.11731 0.16892 -3.08759 -2.95827 0.06840 -0.05089 3.08896 3.07646 -0.06688 -3.11438 0.04654 -0.00642 -3.12869 3.11068 -0.03751 0.00417 3.13916 3.08855 -0.06553 -0.00306 3.12605 -3.09574 0.07050 -0.00324 -3.12019 -0.03953 2.99664 -3.06777 -0.03160 -0.01781 -3.12508 3.01008 -0.09718 -0.00308 -3.13791 3.14032 0.00549 0.01579 -3.12912 -3.12761 0.01067 -0.01843 3.14061 3.11155 -0.01260 0.03784 -3.12137 -3.11062 0.01335 -0.03471 3.13610 3.07167 -0.04071 0.00578 -3.13330 3.12779 -0.01129 0.00442 3.13883 -3.12472 0.00970 -0.00130 3.13638 -3.13634 0.00134 0.00823 -3.13035 3.12492 -0.01366 0.03536 -3.13563 -3.10287 0.00933 -0.00282 -3.13995 3.13625 -0.00088 0.00054 3.13503 -3.13384 0.00065 0.00058 3.13771 -3.13707 0.00006 -0.00684 -3.14133 3.13173 -0.00276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000015 0.004931 0.001044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.780557e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 3 11 11 4 6 7 5 10 8 9 15 17 16 18 11 14 12 19 13 27 13 28 29 20 34 21 30 22 31 23 32 24 33 20 35 36 25 37 26 38 25 39 26 40 41 42 1.5205 1.4094 1.2505 1.5333 1.5474 1.5378 1.4345 1.3984 1.4372 1.4453 1.4197 1.415 1.4153 1.4177 1.4896 1.4022 1.4335 1.4333 1.4301 1.0946 1.3959 1.0962 1.0951 1.4248 1.0948 1.41 1.0946 1.414 1.0952 1.4146 1.0948 1.4107 1.0942 1.3991 1.0965 1.0948 1.4153 1.0956 1.4124 1.0957 1.4121 1.0958 1.4151 1.0957 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 1 1 1 4 4 6 3 3 5 4 4 8 3 3 15 3 3 16 5 5 11 5 5 12 4 4 13 1 1 2 9 9 13 10 10 12 8 8 20 6 6 21 7 7 22 6 6 23 7 7 24 9 9 20 14 14 19 15 15 25 16 16 26 17 17 25 18 18 26 21 21 23 22 22 24 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 4 6 7 6 7 7 5 10 10 8 9 9 15 17 17 16 18 18 11 14 14 12 19 19 13 27 27 2 8 8 13 28 28 12 29 29 20 34 34 21 30 30 22 31 31 23 32 32 24 33 33 20 35 35 19 36 36 25 37 37 26 38 38 25 39 39 26 40 40 23 41 41 24 42 42 120.2522 109.8657 106.2092 103.9503 111.7719 112.1224 112.435 118.0917 122.2024 119.4338 120.9576 119.9261 119.1112 118.3911 122.5102 119.0705 121.257 119.5093 119.1706 120.1465 120.4462 119.085 118.9581 118.8421 122.1998 120.8064 119.7139 119.4763 118.208 116.7922 124.7364 120.2072 119.125 120.6667 120.5436 119.2178 120.231 120.3317 118.5456 121.0927 120.4656 119.073 120.4521 120.4224 119.8759 119.6979 120.4217 120.1655 119.4118 120.3898 119.2922 120.3027 120.9127 118.8034 120.2836 120.2102 119.586 120.1826 120.2662 119.6563 120.0773 120.214 119.6677 120.117 120.2844 119.615 120.1002 120.2811 119.7153 120.0034 119.4907 120.2487 120.26 119.5204 120.2527 120.2257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 11 11 11 3 3 1 1 6 6 7 7 1 1 4 4 7 7 1 1 4 4 6 6 3 3 10 10 3 3 5 5 4 4 9 9 4 4 8 8 3 3 17 17 3 3 15 15 3 3 18 18 3 3 16 16 5 5 14 14 5 5 11 11 5 5 19 19 5 5 12 12 4 4 27 27 9 9 28 28 8 8 34 34 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 9 9 35 35 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 1 1 1 1 1 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 3 11 11 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 10 10 10 10 8 8 8 8 9 9 9 9 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 11 11 11 11 14 14 14 14 12 12 12 12 19 19 19 19 13 13 13 13 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 4 6 7 2 8 5 10 5 10 5 10 15 17 15 17 15 17 16 18 16 18 16 18 8 9 8 9 13 27 13 27 11 14 11 14 12 19 12 19 21 30 21 30 23 32 23 32 22 31 22 31 24 33 24 33 1 2 1 2 20 34 20 34 13 28 13 28 20 35 20 35 12 29 12 29 10 29 10 29 19 36 19 36 25 37 25 37 26 38 26 38 25 39 25 39 26 40 26 40 14 36 14 36 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 43.6765 -77.3706 163.8313 159.636 -25.978 -34.9062 151.1243 82.7339 -91.2355 -149.9674 36.0632 -39.6329 142.3196 -159.446 22.5065 73.424 -104.6236 141.8783 -41.0347 -99.5048 77.5821 27.438 -155.4751 10.7039 -170.1272 -175.1546 4.0142 171.8459 -7.484 -2.0452 178.6249 9.6778 -176.9005 -169.4977 3.924 -2.9176 176.9797 176.2665 -3.8361 -178.4705 2.6392 -0.3543 -179.2446 178.2572 -2.1124 0.2224 179.8528 176.9496 -3.7621 -0.147 179.1413 -177.3647 4.0541 -0.2166 -178.7978 -2.2846 171.6937 -175.7955 -1.8171 -1.0224 -179.0545 172.4686 -5.5635 -0.1694 -179.7886 179.9368 0.3176 0.9056 -179.2866 -179.2005 0.6073 -1.0639 179.9346 178.2675 -0.734 2.1661 -178.8425 -178.2206 0.7707 -1.9905 179.6816 175.9908 -2.3371 0.3303 -179.5293 179.2052 -0.6544 0.2455 179.8333 -179.044 0.5437 -0.0664 179.7037 -179.6996 0.0705 0.484 -179.3438 179.0508 -0.777 2.0279 -179.6542 -177.7771 0.5408 -0.1693 -179.9003 179.6897 -0.0413 0.0201 179.6271 -179.5658 0.0411 0.0378 179.7688 -179.7312 -0.0002 -0.3834 -179.9904 179.4439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2555999999998 AuxInfo=1/0/N:25,26,21,23,22,24,20,13,19,12,15,17,16,18,14,10,9,6,7,8,4,5,11,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:42OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;s4;s1s2s8;s9;s10s12;s8;s6;s7;s6;s7;s9;s14s19;s15;s16;s17;s18;s21s23;s22s24;s10;s12;s13;s15;s16;s17;s18;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.186353 0.000000 1.470414 3.540635 0.000000 2.472528 4.097563 1.518038 0.000000 2.823054 3.648839 2.537972 1.432328 0.000000 2.376636 4.049487 1.525806 2.533753 3.367285 0.000000 2.334130 4.500261 1.523532 2.517442 3.750327 2.538624 0.000000 2.454409 2.410058 2.907853 2.493030 1.430080 3.605157 4.210223 0.000000 4.234985 4.845180 3.839908 2.466091 1.417952 4.563639 4.931788 2.454525 0.000000 3.726713 5.461130 2.528742 1.376641 2.427752 3.346916 2.955607 3.739141 2.818992 0.000000 1.384603 1.207849 2.504297 2.896192 2.508820 3.184189 3.634047 1.480190 3.799647 4.263599 0.000000 5.086615 6.079538 4.338313 2.824503 2.454141 5.052669 5.156941 3.757598 1.430412 2.430297 4.955042 0.000000 4.882720 6.322224 3.837659 2.433013 2.809114 4.568320 4.352558 4.237245 2.430341 1.424498 5.129615 1.372565 0.000000 3.712575 2.910113 4.279235 3.751162 2.440891 4.836439 5.582413 1.378560 2.824000 4.868480 2.477413 4.253670 5.070744 0.000000 2.704757 3.985832 2.512680 3.796176 4.472115 1.404486 3.199472 4.327846 5.754783 4.705583 3.498397 6.388139 5.957235 5.453465 0.000000 3.581974 5.750237 2.542473 3.418639 4.797515 2.920186 1.402118 5.413838 5.855153 3.426491 4.895116 5.833063 4.797511 6.791338 3.491676 0.000000 3.629378 5.137150 2.563801 2.910556 3.673229 1.399951 3.530053 4.200647 4.538942 3.323129 4.198799 4.795562 4.291938 5.288859 2.424405 3.574218 0.000000 2.676011 4.539534 2.527397 3.274551 4.257807 3.779528 1.401969 4.548617 5.397584 3.726538 3.858183 5.679292 4.971226 5.833260 4.251414 2.427166 4.869355 0.000000 5.080230 5.098171 4.986031 3.767441 2.455280 5.611282 6.176558 2.807965 1.431371 4.249871 4.283694 2.502864 3.748629 2.426776 6.659045 7.185640 5.590121 6.544687 0.000000 4.878344 4.325332 5.156131 4.252356 2.820978 5.715830 6.441396 2.426822 2.437886 5.072510 3.784753 3.753299 4.868164 1.422998 6.528483 7.575118 5.893928 6.728608 1.373836 0.000000 4.056001 5.030946 3.806796 4.936974 5.542894 2.427718 4.470316 5.387940 6.713446 5.729964 4.665371 7.309598 6.895210 6.370169 1.396031 4.478951 2.799189 5.585733 7.539204 7.384277 0.000000 4.677756 6.795230 3.824252 4.618739 5.992899 4.291802 2.422852 6.614397 6.992906 4.449488 6.027273 6.852147 5.720015 7.988218 4.688900 1.397306 4.928796 2.796995 8.343840 8.768444 5.601198 0.000000 4.722992 5.984830 3.840856 4.295649 4.924088 2.423648 4.711714 5.288751 5.709747 4.664384 5.212123 5.972458 5.524102 6.232795 2.793847 4.541740 1.398847 6.068683 6.618451 6.833586 2.420261 5.801366 0.000000 4.028182 5.808683 3.815434 4.515994 5.573675 4.915786 2.424317 5.930216 6.618463 4.687530 5.222650 6.725787 5.870168 7.194743 5.276554 2.799312 5.933923 1.397657 7.802740 8.052247 6.516657 2.421229 7.058369 0.000000 4.896398 5.942515 4.328055 5.139897 5.733874 2.803053 5.097616 5.803861 6.696597 5.714891 5.409523 7.133690 6.714178 6.721083 2.421282 4.928532 2.425148 6.372251 7.523839 7.523813 1.399128 6.100771 1.397670 7.313231 0.000000 4.858355 6.822642 4.323098 5.069857 6.321627 5.123958 2.799773 6.834398 7.326954 4.992493 6.165657 7.250801 6.200854 8.165067 5.461691 2.424227 5.960247 2.422661 8.618200 8.980478 6.526462 1.398901 6.947297 1.398161 7.199368 0.000000 4.107109 6.076043 2.759978 2.152720 3.429309 3.455756 2.677255 4.638712 3.910901 1.092380 4.917183 3.402977 2.169594 5.852214 4.738914 2.729421 3.424374 3.534195 5.341922 6.144642 5.715960 3.602127 4.685715 4.246874 5.695386 4.274890 0.000000 6.144639 6.998113 5.426862 3.914020 3.435313 6.091542 6.222013 4.625938 2.175947 3.425947 5.918341 1.089645 2.147366 4.884299 7.428261 6.851589 5.725075 6.701631 2.725885 4.093113 8.293308 7.821839 6.814677 7.695077 8.027408 8.205625 4.307894 0.000000 5.836387 7.378017 4.693710 3.403982 3.898412 5.357671 4.981039 5.326024 3.427297 2.167497 6.182545 2.146304 1.089875 6.139696 6.752142 5.192243 4.955333 5.582419 4.644857 5.849096 7.629190 5.942741 6.100125 6.290104 7.350814 6.451733 2.465489 2.492700 0.000000 2.375296 3.500139 2.686215 4.123540 4.741494 2.162428 3.126779 4.387929 6.118551 5.144867 3.250002 6.851210 6.448514 5.503421 1.094334 3.625250 3.412494 3.865596 6.974355 6.716474 2.166949 4.656808 3.888126 4.843964 3.416350 5.183480 5.181905 7.918224 7.281595 0.000000 3.971016 6.087887 2.754965 3.553734 4.923472 2.586524 2.168096 5.600337 5.914814 3.480472 5.191880 5.838924 4.792587 6.948787 3.209600 1.090357 2.883193 3.417975 7.243399 7.673970 3.938931 2.157194 3.675452 3.889559 4.138161 3.409995 2.768655 6.829327 5.145634 3.648253 0.000000 4.029481 5.579985 2.795773 2.568249 3.328942 2.169547 3.729095 4.184412 3.918854 2.623138 4.509917 3.928826 3.374713 5.228751 3.418245 3.782402 1.089459 5.021716 5.054454 5.593892 3.888525 5.093968 2.152467 6.070708 3.406247 6.101911 2.811972 4.799411 3.970633 4.319713 3.136647 0.000000 2.367077 3.844295 2.717674 3.292005 3.929453 4.104252 2.161383 3.988086 5.070387 3.984364 3.270779 5.554078 5.091283 5.158871 4.546902 3.414522 5.259960 1.092058 6.055052 6.097831 5.934833 3.888942 6.497237 2.165712 6.784299 3.414615 4.074244 6.551332 5.822876 4.053353 4.317824 5.399329 0.000000 4.068660 2.645291 4.909789 4.640093 3.436881 5.374856 6.181736 2.150340 3.918293 5.845193 2.696459 5.347686 6.140561 1.094616 5.742867 7.427560 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2555999999998 AuxInfo=1/0/N:25,26,21,23,22,24,20,13,19,12,15,17,16,18,14,10,9,6,7,8,4,5,11,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:42OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;s4;s1s2s8;s9;s10s12;s8;s6;s7;s6;s7;s9;s14s19;s15;s16;s17;s18;s21s23;s22s24;s10;s12;s13;s15;s16;s17;s18;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283954 0.000000 1.520490 3.647893 0.000000 2.499497 4.179456 1.533328 0.000000 2.847189 3.698341 2.545631 1.434472 0.000000 2.453520 4.093898 1.547368 2.550591 3.309081 0.000000 2.409199 4.689269 1.537833 2.547943 3.811180 2.564284 0.000000 2.469450 2.430145 2.908283 2.498861 1.437209 3.508475 4.284598 0.000000 4.282818 4.896152 3.875290 2.493073 1.445348 4.527117 5.015870 2.485118 0.000000 3.771208 5.563646 2.567495 1.398416 2.446391 3.416900 2.978371 3.765489 2.844264 0.000000 1.409426 1.250514 2.541203 2.931491 2.536713 3.160372 3.737239 1.489621 3.846556 4.319543 0.000000 5.136393 6.144711 4.380473 2.855755 2.479951 5.052331 5.230415 3.788225 1.433476 2.454109 5.006731 0.000000 4.929936 6.411894 3.877860 2.459515 2.836177 4.609520 4.395163 4.271635 2.452918 1.430108 5.187532 1.395878 0.000000 3.746501 2.890782 4.301819 3.777731 2.464581 4.740753 5.684359 1.402211 2.852686 4.910824 2.493170 4.285565 5.116323 0.000000 2.808668 4.050736 2.549289 3.835133 4.449204 1.419672 3.234117 4.262503 5.748784 4.787179 3.495362 6.411757 6.016119 5.379745 0.000000 3.662453 5.912576 2.574252 3.488487 4.864530 2.938226 1.415322 5.468693 5.951958 3.523675 4.977568 5.943969 4.901897 6.866105 3.480587 0.000000 3.711984 5.155596 2.598101 2.930330 3.580391 1.415008 3.560960 4.067285 4.447442 3.409876 4.165916 4.756413 4.327483 5.132997 2.443328 3.608772 0.000000 2.779794 4.843176 2.553958 3.271468 4.343833 3.843047 1.417730 4.704723 5.492294 3.654689 4.050528 5.718357 4.933451 6.033810 4.362654 2.443179 4.916380 0.000000 5.121334 5.115045 5.014442 3.791516 2.478338 5.542496 6.266851 2.837235 1.433322 4.276987 4.318486 2.509778 3.776241 2.448187 6.617705 7.274245 5.450768 6.677211 0.000000 4.915254 4.307309 5.183650 4.283868 2.850129 5.625041 6.544131 2.452388 2.464191 5.116622 3.805281 3.785050 4.916953 1.424820 6.458729 7.659909 5.730553 6.910147 1.399078 0.000000 4.172219 5.074066 3.857026 4.985729 5.508575 2.456334 4.512303 5.301223 6.684480 5.827832 4.656529 7.319637 6.959224 6.252643 1.410039 4.466994 2.822212 5.705046 7.458452 7.264013 0.000000 4.784553 7.020191 3.872623 4.688291 6.084408 4.336738 2.455497 6.714904 7.109156 4.515228 6.158003 6.964609 5.802506 8.116572 4.719553 1.414039 4.974688 2.822432 8.465161 8.900697 5.625121 0.000000 4.829905 5.996470 3.892541 4.332587 4.838700 2.455712 4.754170 5.150001 5.609588 4.765428 5.182560 5.928212 5.568580 6.046165 2.821190 4.568409 1.414612 6.141323 6.450450 6.629706 2.442302 5.841240 0.000000 4.143438 6.141548 3.856357 4.528814 5.675991 4.990687 2.454329 6.106402 6.729581 4.620208 5.432019 6.775248 5.832169 7.423407 5.397627 2.821309 5.988894 1.410743 7.958066 8.263082 6.645583 2.442775 7.136081 0.000000 5.020397 5.967160 4.389573 5.192485 5.677398 2.843210 5.147935 5.688788 6.631415 5.825070 5.393115 7.118695 6.776062 6.556752 2.450130 4.938159 2.451475 6.479037 7.390896 7.346857 1.415343 6.133715 1.412066 7.426389 0.000000 4.982479 7.123091 4.378274 5.119082 6.431547 5.196002 2.841508 6.989764 7.452837 4.989905 6.352638 7.338810 6.222077 8.363615 5.553258 2.450443 6.018887 2.450697 8.772386 9.171696 6.618545 1.412447 7.014851 1.415083 7.284717 0.000000 4.133988 6.175703 2.783608 2.161315 3.440969 3.558564 2.648794 4.654163 3.938755 1.094633 4.959717 3.437418 2.187242 5.887880 4.841767 2.819872 3.579990 3.367144 5.371515 6.186579 5.852340 3.631202 4.863320 4.073644 5.866970 4.188497 0.000000 6.201495 7.063383 5.474814 3.951790 3.471319 6.089866 6.302369 4.668070 2.187706 3.452435 5.977452 1.096178 2.170472 4.925638 7.449103 6.967584 5.677045 6.749436 2.742696 4.135493 8.293893 7.940020 6.751970 7.751978 7.995255 8.299817 4.346974 0.000000 5.893574 7.478368 4.747508 3.440767 3.930976 5.427996 5.028491 5.366053 3.448813 2.184789 6.248934 2.164931 1.095077 6.188229 6.836418 5.317259 5.031071 5.523602 4.670260 5.898290 7.724068 6.033845 6.187177 6.220584 7.450435 6.454807 2.503310 2.506369 0.000000 2.474386 3.604830 2.718124 4.164667 4.749741 2.173472 3.167145 4.368263 6.148084 5.217490 3.274071 6.897559 6.511421 5.486198 1.094640 3.611356 3.431619 4.007073 6.981083 6.702826 2.179673 4.694097 3.915740 4.998497 3.444452 5.296990 5.255445 7.966003 7.363476 0.000000 4.032479 6.179622 2.783811 3.647985 4.974096 2.572794 2.178715 5.604802 6.003744 3.654065 5.221474 5.974904 4.960185 6.960342 3.124854 1.095189 2.912836 3.437681 7.303390 7.706372 3.846194 2.175643 3.675985 3.916401 4.087217 3.439757 2.997048 6.969615 5.357085 3.555727 0.000000 4.091382 5.590988 2.819941 2.573246 3.217645 2.181227 3.753261 4.048475 3.799821 2.704038 4.475131 3.864939 3.397306 5.071374 3.439958 3.835835 1.094806 5.034274 4.894940 5.423185 3.916956 5.146000 2.172747 6.090993 3.438156 6.142648 2.976979 4.728466 4.040618 4.340956 3.223066 0.000000 2.465741 4.199137 2.738802 3.262635 4.018107 4.175279 2.173749 4.183722 5.159833 3.871822 3.506044 5.565516 5.012610 5.408134 4.685274 3.432360 5.310114 1.094194 6.200282 6.313356 6.086196 3.916502 6.582347 2.178345 6.915950 3.443449 3.870725 6.573551 5.715200 4.230695 4.339045 5.403190 0.000000 4.069383 2.563080 4.907054 4.648574 3.447388 5.254814 6.259969 2.152159 3.946557 5.873975 2.673412 5.378834 6.178935 1.094756 5.635474 7.470898 5.775992 6.541299 3.443917 2.199926 6.439902 8.708676 6.567415 7.922365 6.873795 8.911288 6.798966 6.005596 7.258307 5.607786 7.582250 5.876448 5.848693 0.000000 6.189022 6.187961 5.992809 4.672003 3.468175 6.497439 7.186560 3.933574 2.184284 4.917959 5.413199 2.737138 4.125553 3.444690 7.622134 8.131667 6.262809 7.582509 1.096478 2.169534 8.409643 9.285221 7.205397 8.809044 8.229536 9.594013 5.994559 2.512310 4.838293 8.035192 8.134793 5.594346 7.123746 4.355506 0.000000 5.882074 4.967473 6.243578 5.378368 3.944841 6.619703 7.615300 3.438487 3.456757 6.187255 4.673285 4.673576 5.894728 2.183822 7.370629 8.740933 6.689965 7.948127 2.167074 1.094813 8.094748 9.986588 7.484939 9.299263 8.152905 10.240805 7.264421 4.841468 6.827456 7.597037 8.772267 6.402215 7.301161 2.531056 2.502451 0.000000 4.800954 5.443313 4.720858 5.951927 6.433127 3.445717 5.253697 6.067472 7.654156 6.848223 5.252090 8.357194 8.013989 6.946574 2.171923 5.189022 3.917771 6.327645 8.361395 8.044385 1.095583 6.213133 3.437043 7.185230 2.181226 7.142294 6.844305 9.339699 8.790190 2.506950 4.640964 5.012520 6.685617 6.987187 9.336643 8.819759 0.000000 5.747333 7.971312 4.748048 5.533716 6.951314 4.960834 3.444590 7.631714 7.918804 5.233944 7.107327 7.675504 6.447684 9.030582 5.268303 2.175758 5.403563 3.918132 9.296036 9.781315 5.957603 1.095723 6.077117 3.438273 6.334548 2.179159 4.264767 8.608567 6.556592 5.346366 2.498992 5.582047 5.012168 9.638172 10.080401 10.869699 6.499128 0.000000 5.794648 6.913624 4.771598 4.958254 5.388992 3.444446 5.619467 5.830559 5.921064 5.182372 6.065434 6.084880 5.762464 6.612944 3.916979 5.342815 2.175774 7.015793 6.704785 7.001641 3.437931 6.557352 1.095809 7.977404 2.178708 7.785217 5.288684 6.777182 6.261223 5.011499 4.387710 2.493768 7.474463 7.195112 7.327983 7.802329 4.346623 6.692124 0.000000 4.781614 6.556535 4.726300 5.294624 6.309442 5.956646 3.444330 6.662971 7.307839 5.397009 5.963822 7.370745 6.497888 7.901081 6.322515 3.917010 7.000569 2.173320 8.464606 8.732265 7.601735 3.437097 8.176505 1.095739 8.446007 2.180327 4.926939 8.301071 6.862711 5.817339 5.012069 7.076921 2.506029 8.346692 9.292050 9.727363 8.088389 4.346311 9.029932 0.000000 6.075116 6.867414 5.485256 6.257588 6.688381 3.938969 6.205579 6.662005 7.570955 6.843083 6.382991 8.041786 7.728886 7.428151 3.443328 5.898745 3.445289 7.536172 8.253511 8.176722 2.183215 7.015969 2.180383 8.434939 1.095765 8.213707 6.865503 8.863708 8.358633 4.351180 4.993063 4.342641 7.991700 7.687049 9.046222 8.914253 2.516411 7.103835 2.513813 9.460149 0.000000 6.038719 8.131526 5.474009 6.175238 7.486118 6.259886 3.937311 8.058220 8.461685 5.951210 7.405284 8.271969 7.109257 9.422400 6.557292 3.444421 7.044676 3.443799 9.788950 10.216264 7.559317 2.180684 7.986559 2.182771 8.222967 1.095809 5.093102 9.191877 7.234345 6.269310 4.345302 7.153985 4.349616 9.961518 10.581578 11.281880 8.020523 2.514330 8.725147 2.514651 9.106817 0.000000 0.2796195 0.1887898 0.1626707 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 284 284 284 284 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15810 LenP2D= 50501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 285 285 285 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.81667834758 -1072.80710660147 0.009571746110 -1073.00580952355 -0.198702922077 -1072.61317475165 0.392634771903 -1073.16542702134 -0.552252269697 -1073.19104274383 -0.025615722484 -1073.19313773949 -0.002094995658 -1073.19322814833 -0.000090408849 -1073.19324103469 -0.000012886357 -1073.19307343506 0.000167599633 -1073.19307281947 0.000000615588 -1073.19307406122 -0.000001241752 -1073.19307441259 -0.000000351366 -1073.19307449990 -0.000000087311 -1073.19307450363 -0.000000003730 -1073.19307450410 -0.000000000472 -1073.19307450419 -0.000000000087 -1073.19307450425 -0.000000000057 -1073.19307450 18 1.068983846874e+03 -6.902507855310e+03 2.557755606567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.96164991e-01 3.65983321e-01 1.85278320e+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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003829109 0.007798162 -0.002401328 0.016857673 -0.022305709 -0.065403293 -0.003929508 0.003597394 0.002189246 0.003355876 -0.002767410 -0.012493302 -0.010538277 -0.002388589 -0.003727578 0.002886074 0.004201150 0.002819590 0.000889922 -0.006348564 0.004689163 -0.014768284 0.000068848 0.003319453 0.011328601 0.004448572 0.008952932 -0.003601006 0.006703175 0.013732911 -0.003071096 0.011410394 0.040419382 0.016195445 -0.003682994 -0.003875364 -0.014212430 0.004916288 0.007278306 0.015515602 -0.004923354 -0.007885998 -0.004496039 0.002878186 -0.010142832 0.000770658 -0.004509255 0.004525588 0.003272873 0.003458840 0.005834574 0.006949427 0.003291660 -0.005462217 -0.002377163 0.008246136 0.015515717 0.004845354 -0.008803441 -0.015612556 -0.004529000 -0.003791580 -0.006660364 -0.007900728 -0.000078484 0.006111612 0.001701081 -0.004293731 0.008451490 0.001758339 0.006304038 -0.006306001 -0.002810047 -0.010167743 0.003668418 -0.008955745 0.006452754 0.001152329 -0.001738816 -0.000226156 -0.001133585 0.003425749 0.001181940 0.002600971 0.000312215 0.001674535 0.003334861 0.000428597 -0.000078403 0.000249884 0.000359302 -0.002957904 0.001541195 0.001835900 0.002314308 0.001603585 0.000419361 -0.000102028 -0.000768596 -0.002497537 0.000584958 -0.000750262 0.002909939 0.001020419 0.002081310 0.003483941 -0.000201949 -0.000288794 -0.002229132 -0.002422352 -0.002944113 -0.003825692 -0.000539469 0.003070074 0.001180368 -0.001935065 0.004475393 -0.000125671 0.003525428 -0.003002886 -0.001258891 -0.004689971 0.001338048 -0.003988125 0.003136965 -0.000096962 0.065403293 0.009244229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.20544021608 -1073.20548566664 -0.000045450564 -1073.20548183268 0.000003833962 -1073.20548617295 -0.000004340272 -1073.20548622645 -0.000000053505 -1073.20548625187 -0.000000025414 -1073.20548625334 -0.000000001476 -1073.20548625349 -0.000000000146 -1073.20548625351 -0.000000000024 -1073.20548625 9 1.067740473579e+03 -6.857151139944e+03 2.535834670000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796589 -18.752762 -10.026116 -9.993196 -9.938049 -9.936223 -9.934202 -9.934169 -9.928707 -9.925486 -9.924897 -9.924397 -9.923858 -9.922867 -9.922203 -9.921722 -9.911166 -9.910803 -9.910293 -9.910233 -9.909886 -9.909092 -9.908873 -9.908735 -9.906320 -9.905839 -0.996049 -0.928175 -0.818658 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1.127078 1.144740 1.150654 1.163254 1.187607 1.193471 1.213003 1.228599 1.245818 1.266773 1.275175 1.293216 1.309154 1.329284 1.354614 1.386025 1.420112 1.437375 1.478795 1.514488 1.532850 1.711127 1.833133 22.252850 22.371042 22.387706 22.475969 22.504771 22.555511 22.557776 22.563141 22.577891 22.581186 22.596124 22.614426 22.652219 22.665674 22.676322 22.686085 22.688671 22.698667 22.727395 22.738973 22.760575 22.780761 22.782742 22.797236 41.549214 41.594961 29.114669 29.116778 15.955575 15.957900 15.951508 15.952932 15.951218 15.952745 15.954131 15.954048 15.955424 15.953886 15.955485 15.953746 15.953619 15.953613 15.955427 15.955950 15.954174 15.955694 15.955833 15.955611 15.955610 15.954197 15.954220 15.954095 2.471661 2.693408 1.520831 1.534138 1.493587 1.526636 1.618822 1.627834 1.655410 1.611464 1.612448 1.639766 1.678339 1.710059 1.604286 1.514432 1.547755 1.451210 1.470680 1.523140 1.614705 1.338295 1.461058 1.208398 1.365505 1.271832 1.215705 1.384855 1.335409 1.394254 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57.408647 57.399335 57.398480 57.396400 57.402195 57.401344 57.405058 57.392592 57.401560 57.393405 57.383990 57.385004 57.386060 105.845617 105.838981 1.067740473579D+03 PT5264.200S 2018-04-12T04:20:48.000+02:00 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 O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276000 -0.190205 -0.062511 0.373943 0.032868 0.355929 0.405965 0.078206 0.422455 -0.421316 0.073887 -0.470757 -0.254295 -0.385864 -0.330480 -0.422284 -0.394972 -0.358968 -0.440353 -0.233540 -0.248555 -0.247913 -0.254525 -0.236962 -0.240197 -0.244098 0.274895 0.247187 0.235578 0.278468 0.265245 0.259262 0.257892 0.273713 0.247789 0.239725 0.233746 0.230769 0.230007 0.231264 0.232860 0.232141 0.00000 -9.93622 -9.93420 -9.93417 -9.92871 -9.92549 -9.92490 -9.92440 -9.92386 -9.92287 -9.92220 -9.92172 -9.91117 -9.91080 -9.91029 -9.91023 -9.90989 -9.90909 -9.90887 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13243 0.85918 0.94803 0.93342 1.11576 1.24409 1.04458 0.28910 0.43755 0.26630 1.13254 0.85913 0.97766 0.86027 1.29574 1.01474 1.06073 0.44112 0.35056 0.22799 1.17448 0.81349 0.73007 0.72976 0.89864 0.91346 0.69788 0.00184 0.05750 0.03605 1.17433 0.81370 0.74788 0.43492 0.89445 0.82247 0.88594 -0.23679 0.09323 0.03939 1.17431 0.81362 0.74702 0.51458 0.92165 0.80374 0.89147 -0.08019 0.13624 0.00371 1.17439 0.81380 0.74917 0.44523 0.81688 0.86297 0.90599 0.12715 -0.09929 -0.13464 1.17437 0.81382 0.75063 0.43478 0.86724 0.86659 0.85718 -0.13616 -0.05524 0.04041 1.17429 0.81378 0.74853 0.48600 0.91233 0.82393 0.88959 -0.01151 0.15145 -0.05940 1.17434 0.81377 0.75459 0.45313 0.91610 0.80952 0.88617 -0.24513 0.11900 -0.10429 1.17436 0.81394 0.75128 0.57939 0.94677 0.79617 0.87661 0.17815 0.17268 0.11401 1.17457 0.81377 0.79790 0.25978 0.82903 0.74621 0.88036 0.17934 0.15354 0.07642 1.17438 0.81397 0.75125 0.58599 0.93894 0.79490 0.87843 0.18374 0.20958 0.13590 1.17440 0.81410 0.75285 0.54036 0.91445 0.80290 0.89199 -0.03339 0.22057 0.17427 1.17440 0.81396 0.75527 0.58417 0.91235 0.77159 0.91924 0.05824 0.20624 0.17772 1.17438 0.81399 0.75303 0.55810 0.78522 0.90297 0.92585 0.18205 0.02850 0.20919 1.17437 0.81398 0.75070 0.56882 0.87883 0.89739 0.84199 0.05855 0.18182 0.23942 1.17437 0.81397 0.75061 0.56816 0.80668 0.90894 0.90282 0.22294 0.06608 0.16591 1.17438 0.81399 0.75289 0.55664 0.90549 0.86191 0.84583 0.16099 0.08627 0.20019 1.17440 0.81396 0.75483 0.56939 0.92340 0.78669 0.89383 0.11581 0.21857 0.18693 1.17439 0.81413 0.75360 0.54153 0.93600 0.79350 0.88156 0.12630 0.19019 0.02545 1.17441 0.81412 0.75435 0.53965 0.79922 0.90585 0.90061 0.22159 0.07699 0.05612 1.17441 0.81412 0.75406 0.53194 0.89403 0.87092 0.84113 0.14893 0.04276 0.16944 1.17441 0.81412 0.75399 0.53461 0.79692 0.89682 0.91213 0.18802 0.03029 0.14353 1.17441 0.81412 0.75460 0.53422 0.87898 0.88688 0.83941 0.01481 0.17132 0.16531 1.17443 0.81415 0.75567 0.54297 0.79277 0.91731 0.89060 0.18698 0.14835 0.01476 1.17443 0.81415 0.75551 0.54186 0.89404 0.87852 0.82815 0.12956 0.11503 0.10887 0.51387 0.21693 0.51487 0.24067 0.51529 0.25172 0.51174 0.21392 0.51466 0.22545 0.51560 0.23007 0.51320 0.22808 0.50958 0.21482 0.51489 0.24023 0.51486 0.24829 0.51564 0.25414 0.51599 0.25630 0.51600 0.25729 0.51579 0.25656 0.51570 0.25461 0.51576 0.25494 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 O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270446 -0.220469 -0.053179 0.330477 0.073849 0.338348 0.386373 0.071025 0.422812 -0.403383 0.089073 -0.467068 -0.252497 -0.373179 -0.333278 -0.405872 -0.380499 -0.358580 -0.437788 -0.236646 -0.242897 -0.241734 -0.244838 -0.234060 -0.237987 -0.240112 0.269203 0.244463 0.232996 0.274338 0.259896 0.254334 0.258717 0.275603 0.244875 0.236850 0.230223 0.227708 0.226715 0.227650 0.229689 0.229297 0.00000 3.69792273e-01 3.58856446e-01 2.00346304e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9399 0.9121 5.0923 5.2580 -127.2207 -139.5097 -154.5627 0.3825 3.0231 -2.0339 13.2104 0.9213 -14.1317 0.3825 3.0231 -2.0339 77.1290 -27.4085 69.8349 -43.4016 13.5998 10.8300 5.3672 16.3670 -1.6514 11.2812 -4833.6756 -2989.7555 -2072.5013 -14.8072 -39.9805 171.6239 -144.8974 75.9558 -68.7585 -1339.7921 -1179.5851 -777.4116 68.8544 52.9725 86.6477 0 -1073.2054863 8.527E-9 3.084E-5 9.8215804,0.6849949,-10.5065753,0.2843535,2.2475814,-1.5121191 C01 [X(C24H16O2)] 0.3697923 0.3588564 2.003463 @ -0.000142648 0.000074602 0.000097132 -0.000016227 -0.000002614 -0.000031809 0.000049348 -0.000007814 -0.000105429 0.000061250 -0.000003475 -0.000047100 -0.000046342 0.000010137 -0.000000998 -0.000001135 -0.000054766 -0.000061201 -0.000024197 0.000024659 0.000040969 -0.000026762 0.000031066 0.000054571 -0.000028460 0.000004903 -0.000003598 0.000021745 0.000026254 0.000048389 0.000107378 -0.000059495 0.000009660 0.000044172 -0.000012633 -0.000013118 -0.000042370 0.000016184 0.000005432 0.000001750 0.000011853 0.000002750 0.000014726 0.000050987 0.000016436 0.000008403 -0.000029221 -0.000016790 -0.000015487 -0.000030422 0.000060781 0.000006443 -0.000036271 -0.000010386 0.000013164 0.000017350 0.000005767 0.000014989 -0.000008154 -0.000010677 0.000002336 -0.000026245 0.000061274 0.000008575 -0.000000489 -0.000010342 0.000016277 0.000038469 -0.000003379 -0.000009641 -0.000006538 0.000004820 -0.000003903 -0.000019870 -0.000042065 -0.000005305 0.000007784 0.000004450 0.000002342 0.000013172 -0.000008903 0.000012462 0.000001373 -0.000012800 -0.000015576 -0.000001679 -0.000003256 0.000000627 -0.000005936 0.000003339 -0.000004754 -0.000016382 -0.000007583 0.000007273 0.000000923 -0.000007220 -0.000000943 -0.000004475 -0.000011884 0.000004446 -0.000001956 -0.000006837 -0.000004735 0.000010802 0.000008760 -0.000005697 0.000005519 -0.000015624 0.000002413 -0.000006377 -0.000007463 -0.000002625 -0.000008562 0.000008820 0.000007447 0.000001289 0.000008856 -0.000003133 0.000003318 -0.000004494 -0.000000179 -0.000002159 0.000005446 -0.000007447 -0.000005113 -0.000004692 320.2555999999998 AuxInfo=1/0/N:25,26,21,23,22,24,20,13,19,12,15,17,16,18,14,10,9,6,7,8,4,5,11,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:42OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;s4;s1s2s8;s9;s10s12;s8;s6;s7;s6;s7;s9;s14s19;s15;s16;s17;s18;s21s23;s22s24;s10;s12;s13;s15;s16;s17;s18;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000290624 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C24H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2555999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,20,13,19,12,15,17,16,18,14,10,9,6,7,8,4,5,11,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:42OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;s4;s1s2s8;s9;s10s12;s8;s6;s7;s6;s7;s9;s14s19;s15;s16;s17;s18;s21s23;s22s24;s10;s12;s13;s15;s16;s17;s18;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9909.inp" -scrdir="/scratch/" chk=000290624-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290624 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000061 0.070105 0.019889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.314009e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2180.3705486075 292 688 292 88 88 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 42 42 42 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 0 320.2555999999998 AuxInfo=1/0/N:25,26,21,23,22,24,20,13,19,12,15,17,16,18,14,10,9,6,7,8,4,5,11,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:42OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;s4;s1s2s8;s9;s10s12;s8;s6;s7;s6;s7;s9;s14s19;s15;s16;s17;s18;s21s23;s22s24;s10;s12;s13;s15;s16;s17;s18;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283954 0.000000 1.520490 3.647893 0.000000 2.499497 4.179456 1.533329 0.000000 2.847189 3.698341 2.545631 1.434471 0.000000 2.453521 4.093898 1.547368 2.550591 3.309082 0.000000 2.409199 4.689269 1.537833 2.547943 3.811180 2.564284 0.000000 2.469450 2.430145 2.908284 2.498861 1.437210 3.508476 4.284598 0.000000 4.282818 4.896153 3.875291 2.493073 1.445348 4.527118 5.015870 2.485118 0.000000 3.771208 5.563646 2.567494 1.398416 2.446391 3.416900 2.978371 3.765490 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0.000000 4.143438 6.141548 3.856356 4.528814 5.675991 4.990687 2.454329 6.106402 6.729582 4.620207 5.432020 6.775247 5.832169 7.423406 5.397626 2.821309 5.988894 1.410743 7.958066 8.263082 6.645582 2.442775 7.136080 0.000000 5.020398 5.967159 4.389573 5.192485 5.677398 2.843210 5.147935 5.688788 6.631416 5.825070 5.393115 7.118695 6.776062 6.556752 2.450130 4.938159 2.451475 6.479037 7.390896 7.346857 1.415343 6.133715 1.412067 7.426389 0.000000 4.982479 7.123091 4.378274 5.119083 6.431547 5.196002 2.841508 6.989764 7.452837 4.989904 6.352639 7.338810 6.222078 8.363616 5.553258 2.450443 6.018887 2.450697 8.772386 9.171696 6.618545 1.412446 7.014851 1.415084 7.284717 0.000000 4.133988 6.175703 2.783608 2.161315 3.440969 3.558564 2.648794 4.654164 3.938756 1.094633 4.959717 3.437418 2.187243 5.887880 4.841766 2.819872 3.579989 3.367144 5.371514 6.186579 5.852339 3.631202 4.863319 4.073645 5.866969 4.188498 0.000000 6.201495 7.063384 5.474814 3.951790 3.471319 6.089867 6.302369 4.668071 2.187706 3.452435 5.977453 1.096179 2.170472 4.925639 7.449103 6.967584 5.677045 6.749436 2.742697 4.135493 8.293893 7.940020 6.751970 7.751977 7.995256 8.299818 4.346974 0.000000 5.893573 7.478368 4.747508 3.440767 3.930975 5.427996 5.028490 5.366053 3.448813 2.184790 6.248934 2.164930 1.095077 6.188229 6.836418 5.317259 5.031071 5.523602 4.670260 5.898290 7.724068 6.033845 6.187177 6.220584 7.450435 6.454807 2.503311 2.506368 0.000000 2.474387 3.604830 2.718124 4.164668 4.749742 2.173472 3.167145 4.368264 6.148085 5.217490 3.274071 6.897559 6.511421 5.486199 1.094640 3.611355 3.431618 4.007073 6.981083 6.702826 2.179673 4.694096 3.915740 4.998497 3.444451 5.296990 5.255445 7.966003 7.363476 0.000000 4.032479 6.179621 2.783811 3.647985 4.974096 2.572793 2.178715 5.604802 6.003744 3.654065 5.221474 5.974904 4.960185 6.960342 3.124853 1.095189 2.912835 3.437682 7.303389 7.706372 3.846193 2.175644 3.675984 3.916401 4.087217 3.439757 2.997048 6.969614 5.357085 3.555726 0.000000 4.091382 5.590988 2.819941 2.573246 3.217646 2.181227 3.753261 4.048476 3.799822 2.704038 4.475131 3.864939 3.397306 5.071375 3.439958 3.835835 1.094806 5.034275 4.894939 5.423185 3.916956 5.146000 2.172747 6.090994 3.438157 6.142649 2.976979 4.728466 4.040618 4.340956 3.223066 0.000000 2.465740 4.199137 2.738802 3.262635 4.018107 4.175279 2.173749 4.183722 5.159833 3.871821 3.506044 5.565516 5.012610 5.408134 4.685274 3.432360 5.310114 1.094194 6.200281 6.313356 6.086195 3.916502 6.582347 2.178345 6.915950 3.443450 3.870725 6.573551 5.715200 4.230695 4.339045 5.403190 0.000000 4.069383 2.563080 4.907054 4.648574 3.447389 5.254815 6.259969 2.152159 3.946557 5.873975 2.673412 5.378834 6.178936 1.094756 5.635474 7.470898 5.775992 6.541299 3.443918 2.199926 6.439902 8.708676 6.567414 7.922365 6.873795 8.911288 6.798966 6.005596 7.258307 5.607787 7.582249 5.876448 5.848693 0.000000 6.189022 6.187962 5.992809 4.672002 3.468175 6.497439 7.186560 3.933574 2.184283 4.917959 5.413199 2.737138 4.125553 3.444690 7.622134 8.131667 6.262809 7.582509 1.096479 2.169534 8.409643 9.285222 7.205397 8.809044 8.229536 9.594014 5.994559 2.512310 4.838292 8.035192 8.134793 5.594346 7.123746 4.355506 0.000000 5.882074 4.967474 6.243579 5.378368 3.944841 6.619703 7.615300 3.438487 3.456757 6.187255 4.673284 4.673577 5.894728 2.183822 7.370629 8.740933 6.689965 7.948127 2.167074 1.094813 8.094747 9.986589 7.484939 9.299263 8.152905 10.240806 7.264421 4.841469 6.827456 7.597037 8.772267 6.402215 7.301161 2.531057 2.502452 0.000000 4.800954 5.443312 4.720858 5.951927 6.433127 3.445717 5.253697 6.067472 7.654156 6.848223 5.252090 8.357193 8.013990 6.946573 2.171924 5.189021 3.917770 6.327645 8.361394 8.044384 1.095583 6.213133 3.437043 7.185230 2.181226 7.142294 6.844305 9.339699 8.790191 2.506950 4.640964 5.012521 6.685617 6.987187 9.336643 8.819759 0.000000 5.747333 7.971312 4.748047 5.533717 6.951314 4.960834 3.444591 7.631715 7.918804 5.233943 7.107327 7.675503 6.447684 9.030582 5.268302 2.175759 5.403563 3.918132 9.296036 9.781314 5.957604 1.095723 6.077117 3.438273 6.334549 2.179158 4.264767 8.608566 6.556592 5.346365 2.498993 5.582047 5.012168 9.638172 10.080401 10.869699 6.499129 0.000000 5.794647 6.913623 4.771597 4.958254 5.388992 3.444446 5.619467 5.830559 5.921064 5.182372 6.065433 6.084879 5.762464 6.612944 3.916979 5.342814 2.175774 7.015793 6.704784 7.001641 3.437931 6.557352 1.095809 7.977404 2.178708 7.785217 5.288684 6.777182 6.261223 5.011499 4.387709 2.493768 7.474463 7.195112 7.327982 7.802329 4.346623 6.692124 0.000000 4.781615 6.556536 4.726300 5.294624 6.309442 5.956646 3.444331 6.662972 7.307840 5.397009 5.963823 7.370745 6.497888 7.901081 6.322515 3.917011 7.000569 2.173320 8.464606 8.732265 7.601735 3.437097 8.176505 1.095739 8.446008 2.180328 4.926940 8.301072 6.862711 5.817339 5.012069 7.076922 2.506029 8.346693 9.292050 9.727363 8.088389 4.346311 9.029932 0.000000 6.075116 6.867413 5.485256 6.257587 6.688381 3.938969 6.205579 6.662005 7.570955 6.843083 6.382991 8.041785 7.728886 7.428151 3.443328 5.898744 3.445288 7.536172 8.253511 8.176722 2.183215 7.015969 2.180383 8.434938 1.095765 8.213706 6.865502 8.863708 8.358633 4.351179 4.993063 4.342641 7.991700 7.687049 9.046222 8.914254 2.516411 7.103835 2.513813 9.460149 0.000000 6.038719 8.131526 5.474009 6.175238 7.486117 6.259886 3.937312 8.058220 8.461685 5.951210 7.405285 8.271968 7.109257 9.422400 6.557291 3.444421 7.044676 3.443799 9.788950 10.216263 7.559317 2.180684 7.986559 2.182771 8.222967 1.095809 5.093102 9.191877 7.234345 6.269310 4.345302 7.153985 4.349616 9.961518 10.581578 11.281880 8.020523 2.514329 8.725147 2.514651 9.106817 0.000000 C24H16O2 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 0 320.2555999999998 AuxInfo=1/0/N:25,26,21,23,22,24,20,13,19,12,15,17,16,18,14,10,9,6,7,8,4,5,11,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.1/rA:42OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s5;s4;s1s2s8;s9;s10s12;s8;s6;s7;s6;s7;s9;s14s19;s15;s16;s17;s18;s21s23;s22s24;s10;s12;s13;s15;s16;s17;s18;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2796195 0.1887898 0.1626707 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= 17766 NPrTT= 92400 LenC2= 15810 LenP2D= 50501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 284 285 285 285 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.84655279995 -1072.94810762284 -0.101554822883 -1072.94184356408 0.006264058758 -1072.63244778814 0.309395775942 -1073.18317346147 -0.550725673335 -1073.20215313489 -0.018979673419 -1073.20490183915 -0.002748704264 -1073.20509777805 -0.000195938900 -1073.20515208408 -0.000054306021 -1073.20516131459 -0.000009230513 -1073.20546476966 -0.000303455073 -1073.20546449372 0.000000275939 -1073.20546564287 -0.000001149152 -1073.20546587415 -0.000000231281 -1073.20546595488 -0.000000080721 -1073.20546596050 -0.000000005627 -1073.20546596074 -0.000000000241 -1073.20546596095 -0.000000000204 -1073.20546596095 -0.000000000004 -1073.20546596 19 1.067740639420e+03 -6.857151301011e+03 2.535834647022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589263. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 6.76D+02 1.04D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.48D+02 1.51D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 7.58D-01 6.67D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.65D-04 1.03D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 104 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.26D-07 2.81D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 19 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.59D-11 2.61D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 3.83D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 630 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.320 7.851 234.269 6.442 18.355 236.987 570.764 24.305 437.033 22.535 80.734 554.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6397.700S 2018-04-12T04:51:39.000+02:00 -18.79660 -18.75277 -10.02612 -9.99320 -9.93805 -9.93623 -9.93420 -9.93417 -9.92871 -9.92549 -9.92490 -9.92440 -9.92385 -9.92286 -9.92220 -9.92172 -9.91116 -9.91080 -9.91028 -9.91023 -9.90988 -9.90909 -9.90887 -9.90873 -9.90632 -9.90583 -0.99605 -0.92818 -0.81866 -0.79219 -0.77774 -0.76714 -0.73820 -0.71956 -0.69094 -0.68098 -0.67924 -0.67561 -0.67296 -0.62806 -0.59546 -0.57722 -0.57305 -0.55688 -0.54716 -0.54293 -0.53095 -0.49647 -0.48786 -0.47855 -0.47004 -0.46639 -0.45483 -0.43053 -0.42201 -0.41721 -0.41220 -0.40181 -0.39890 -0.39601 -0.39057 -0.38758 -0.37735 -0.37615 -0.37283 -0.36948 -0.36454 -0.35754 -0.34977 -0.33672 -0.32772 -0.32491 -0.31730 -0.31339 -0.30932 -0.30720 -0.30343 -0.30108 -0.28684 -0.26697 -0.25408 -0.24148 -0.23273 -0.23120 -0.22829 -0.22565 -0.21865 -0.21192 -0.10553 -0.06227 -0.05776 -0.04945 -0.04677 -0.04198 -0.03453 0.00111 0.03664 0.05713 0.08667 0.08866 0.09424 0.09616 0.09927 0.10043 0.10989 0.11924 0.12813 0.12950 0.13144 0.13335 0.13571 0.13884 0.14174 0.14652 0.15014 0.15629 0.16164 0.16791 0.17840 0.18262 0.19001 0.19595 0.20334 0.21099 0.21221 0.21752 0.22065 0.22202 0.23067 0.23521 0.24031 0.24689 0.25276 0.25773 0.25975 0.26260 0.27005 0.27542 0.28218 0.28356 0.28710 0.29982 0.30201 0.30967 0.31220 0.31493 0.31989 0.32800 0.33844 0.34030 0.34262 0.34279 0.34468 0.35061 0.35301 0.35738 0.35963 0.36376 0.36831 0.36987 0.37253 0.37713 0.38227 0.38498 0.39010 0.39992 0.40305 0.40685 0.40869 0.41060 0.42064 0.42678 0.42851 0.42964 0.43337 0.44246 0.45281 0.45892 0.46537 0.46832 0.47249 0.47775 0.49273 0.49836 0.50450 0.50614 0.51482 0.52968 0.53344 0.54510 0.55811 0.56232 0.56960 0.57542 0.58853 0.59907 0.60207 0.60958 0.61709 0.61897 0.62272 0.63239 0.63994 0.64958 0.65291 0.67016 0.67969 0.68895 0.69101 0.69746 0.70567 0.71878 0.73097 0.74914 0.75506 0.77567 0.77927 0.80030 0.82571 0.85577 0.88090 0.89676 0.89712 0.90840 0.91425 0.92293 0.92555 0.93620 0.94487 0.95517 0.96256 0.97488 0.98168 0.98743 0.98818 1.00536 1.02761 1.03929 1.05228 1.06192 1.07925 1.10001 1.12430 1.12706 1.14474 1.15064 1.16325 1.18759 1.19345 1.21299 1.22858 1.24579 1.26675 1.27516 1.29321 1.30915 1.32929 1.35456 1.38603 1.42011 1.43736 1.47879 1.51447 1.53280 1.71112 1.83310 22.25285 22.37104 22.38771 22.47597 22.50476 22.55552 22.55778 22.56314 22.57789 22.58118 22.59612 22.61443 22.65222 22.66567 22.67633 22.68609 22.68867 22.69867 22.72739 22.73897 22.76057 22.78076 22.78275 22.79723 41.54921 41.59496 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 O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270324 -0.220439 -0.053453 0.330709 0.074056 0.338699 0.386223 0.070851 0.422821 -0.403555 0.088982 -0.467115 -0.252470 -0.373161 -0.333448 -0.406041 -0.380560 -0.358283 -0.437800 -0.236657 -0.242908 -0.241639 -0.244900 -0.234106 -0.238026 -0.240158 0.269227 0.244473 0.232982 0.274453 0.259929 0.254307 0.258679 0.275618 0.244881 0.236860 0.230209 0.227658 0.226752 0.227670 0.229705 0.229300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C C C C C C C C C C C C C -0.270324 -0.220439 -0.053453 0.330709 0.074056 0.338699 0.386223 0.070851 0.422821 -0.134328 0.088982 -0.222642 -0.019488 -0.097543 -0.058995 -0.146112 -0.126253 -0.099604 -0.192920 0.000203 -0.012699 -0.013982 -0.018148 -0.006435 -0.008321 -0.010857 0.00000 3.00723588e-01 -5.80981498e-01 -1.96257523e+00 3.02319573e+02 7.85057086e+00 2.34268722e+02 6.44152185e+00 1.83551264e+01 2.36986539e+02 -6.6485 -1.4349 -0.0007 -0.0005 -0.0004 7.6454 27.4128 32.6508 43.5286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3261 32.6302 43.4888 54.7053 63.6638 75.3004 100.2100 168.9026 193.6363 212.5074 232.3920 236.3162 264.7743 290.0310 295.9919 306.3591 349.9424 395.5046 401.1072 403.6707 438.6321 449.9651 469.3227 471.4007 491.3117 516.8238 536.0862 558.3226 599.6218 613.9486 615.9036 621.9828 647.9738 656.2743 668.3916 703.4118 706.3145 713.7894 751.0178 765.4167 775.5434 783.8471 789.0880 796.3598 851.0964 855.3689 858.4624 861.6578 897.1828 906.0516 933.3282 937.2969 943.3722 954.8983 961.0655 981.0992 986.7278 990.3182 990.7414 991.3738 997.7077 1000.8671 1001.3758 1024.3671 1030.1161 1035.1224 1057.7399 1079.0976 1086.4202 1094.2582 1121.6047 1167.7500 1173.1493 1173.8758 1184.6525 1189.7498 1191.0587 1195.4781 1218.7944 1227.1088 1251.2868 1267.7185 1317.6498 1320.5877 1376.5761 1378.8390 1381.0782 1399.7541 1419.1695 1434.2833 1435.0860 1436.3618 1459.3436 1479.0645 1480.8250 1514.6876 1589.3832 1589.9871 1591.3199 1592.3959 1608.3441 1611.7633 1625.9994 1638.3466 3125.4734 3125.7620 3128.2232 3129.7985 3135.2658 3136.1475 3144.4262 3147.5916 3148.6762 3151.0316 3158.1677 3158.7309 3163.0980 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