Gaussian 09 GINC-KIMIK2020 CBGUSER 000183049 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23479999999984 0 1 AuxInfo=1/0/N:23,22,16,15,21,20,13,12,19,17,8,9,18,10,14,7,5,11,6,4,3,2,1/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/rA:37OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s6;s8;s9s10;s5;s7;s11;s12;s13s15;s10;s14;s17s18;s14;s18;s20;s21s22;s2;s3;s8;s9;s12;s13;s15;s17;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23209.inp" -scrdir="/scratch/" chk=000183049.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 000183049 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 2 3 3 4 24 5 25 6 8 7 12 7 9 13 10 26 11 27 11 17 14 15 28 16 29 18 20 16 30 32 19 31 19 21 33 22 34 23 35 23 36 37 1.4488 1.4493 1.5446 1.4818 1.1013 1.4826 1.1011 1.4586 1.366 1.4425 1.381 1.4982 1.3776 1.3926 1.4285 1.09 1.4281 1.093 1.4115 1.4444 1.4562 1.4081 1.0892 1.4075 1.0897 1.4156 1.4227 1.3906 1.089 1.0897 1.3582 1.09 1.4453 1.4224 1.09 1.3797 1.0911 1.3794 1.0893 1.416 1.089 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 4 4 10 6 6 11 8 8 11 9 9 10 5 5 15 7 7 16 11 11 18 12 12 16 13 13 15 10 10 19 14 14 19 17 17 18 14 14 22 18 18 23 20 20 23 21 21 22 2 2 2 2 2 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 4 24 4 24 24 5 25 5 25 25 6 8 8 7 12 12 7 9 9 6 13 13 10 26 26 11 27 27 11 17 17 10 14 14 15 28 28 16 29 29 18 20 20 16 30 30 15 32 32 19 31 31 19 21 21 18 33 33 22 34 34 23 35 35 23 36 36 22 37 37 137.2572 108.4161 104.4554 122.7567 113.2307 137.1627 108.3956 104.3369 122.8204 113.3548 107.6769 130.3835 121.885 108.0987 129.9172 121.928 119.9108 117.8029 122.269 120.2565 117.6645 122.0667 119.5724 120.835 119.592 121.4989 120.325 118.1715 119.8348 120.1607 120.0046 119.4044 121.3472 119.2478 118.9701 120.5384 120.4908 120.4092 120.4883 119.0972 119.3241 122.0703 118.6056 120.1574 119.4811 120.3614 120.87 119.1071 120.0222 120.8055 117.9531 121.2414 119.7666 119.7219 120.5115 120.8513 121.1932 117.9555 120.8854 119.0145 120.1001 120.4749 119.0038 120.5213 120.287 120.5459 119.1672 120.0251 120.7144 119.2604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 24 24 1 1 3 3 24 24 1 1 2 2 25 25 2 2 8 8 2 2 6 6 3 3 12 12 3 3 7 7 4 4 9 9 4 4 7 7 5 5 6 6 4 4 26 26 6 6 27 27 8 8 17 17 8 8 11 11 9 9 10 10 5 5 28 28 7 7 29 29 11 11 20 20 11 11 18 18 12 12 30 30 10 10 31 31 14 14 21 21 14 14 19 19 14 14 34 34 18 18 35 35 20 20 36 36 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 25 5 25 6 8 6 8 6 8 7 12 7 12 7 12 7 9 7 9 10 26 10 26 6 13 6 13 15 28 15 28 5 13 5 13 11 27 11 27 16 29 16 29 11 17 11 17 10 14 10 14 9 14 9 14 19 31 19 31 18 20 18 20 16 30 16 30 15 32 15 32 19 21 19 21 22 34 22 34 13 32 13 32 18 33 18 33 17 33 17 33 23 35 23 35 23 36 23 36 22 37 22 37 21 37 21 37 85.6006 -45.0713 -44.9569 -175.6288 -112.2876 70.4171 -54.4028 128.3018 81.5454 -95.7499 -112.0042 70.7313 -54.2645 128.471 81.7666 -95.4979 3.8909 -177.5881 -178.5352 -0.0141 176.7854 -3.4815 -0.1794 179.5536 3.6576 -177.5901 -178.8142 -0.0619 176.8604 -3.4405 -0.0757 179.6234 24.9728 -153.7232 -153.48 27.824 0.3475 -178.8622 178.8313 -0.3783 0.2662 -178.8953 178.9944 -0.167 0.0428 -179.9698 -179.6936 0.2938 -0.4836 179.7885 178.7425 -0.9854 0.2796 -179.9866 -179.7078 0.026 179.9082 -0.0812 -0.1044 179.9062 179.8082 -0.1961 0.0798 -179.9245 0.009 179.8845 -179.6902 0.1853 -0.3399 179.968 178.8332 -0.859 -0.1108 179.9248 179.8934 -0.071 -179.9388 0.138 0.0568 -179.8664 0.197 179.8863 -179.6774 0.0119 0.0739 -179.9573 -179.937 0.0317 0.0345 -179.9353 179.9986 0.0289 0.033 -179.9809 -179.9311 0.0549 -0.0036 -179.9793 179.9188 -0.057 0.021 179.997 -179.9648 0.0112 -0.036 179.9877 179.94 -0.0363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 12028 LenP2D= 39049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.18D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01277 0.01350 0.01454 0.01570 0.01595 0.01610 0.01640 0.01688 0.01715 0.01729 0.01746 0.01800 0.01966 0.01977 0.02006 0.02016 0.02050 0.02068 0.02075 0.02089 0.02098 0.02111 0.02115 0.02129 0.02149 0.02156 0.02177 0.02205 0.02225 0.02252 0.02696 0.03452 0.06273 0.07725 0.09743 0.10540 0.12362 0.15980 0.15989 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16039 0.16122 0.21216 0.21993 0.21999 0.22349 0.22459 0.22608 0.22780 0.23292 0.23997 0.24355 0.24441 0.24763 0.24939 0.25000 0.25602 0.29552 0.30172 0.31380 0.32533 0.33123 0.33547 0.33616 0.34525 0.34727 0.34798 0.34812 0.34818 0.34845 0.34853 0.34887 0.34899 0.34925 0.34927 0.34946 0.35010 0.36509 0.36645 0.37924 0.38771 0.39280 0.39588 0.39954 0.41280 0.41477 0.41774 0.42137 0.43060 0.44501 0.45979 0.46511 0.47453 0.48304 0.48501 0.49410 0.50957 0.51777 RFO step: Lambda=-5.01800506D-06. 1 2 3 0.00121267 0.00000188 0.00000000 0.00000186 0.00000085 0.00000085 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 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 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 2.88029 2.88416 2.81896 2.83082 2.08095 2.83600 2.08077 2.77323 2.62380 2.74998 2.65335 2.86987 2.65863 2.68224 2.70359 2.07012 2.69889 2.06678 2.72915 2.72660 2.77191 2.67609 2.06894 2.67061 2.07021 2.73099 2.70079 2.67161 2.07009 2.07038 2.61248 2.07145 2.73014 2.70148 2.07180 2.64976 2.06797 2.64462 2.07240 2.69184 2.07033 2.06979 2.44743 1.86376 1.87882 1.99585 1.95854 2.44289 1.86313 1.87749 1.99963 1.96330 1.85571 2.31177 2.11250 1.85997 2.29801 2.12168 2.11154 2.04739 2.12426 2.11530 2.04313 2.12475 2.11038 2.08976 2.08298 2.14271 2.06544 2.07431 2.08482 2.10373 2.09463 2.06847 2.13753 2.07717 2.09069 2.08458 2.10785 2.11515 2.09286 2.07440 2.07892 2.14809 2.05617 2.08955 2.09731 2.09633 2.10608 2.08550 2.09153 2.11145 2.06775 2.10398 2.09136 2.09091 2.10092 2.11284 2.10363 2.06672 2.12040 2.09741 2.06537 2.11237 2.07102 2.09979 2.10149 2.09017 2.09152 2.08502 2.10234 2.09582 1.46126 -0.73561 -0.72771 -2.92458 -2.05812 1.17157 -0.91881 2.31088 1.29222 -1.76128 -2.05374 1.17951 -0.91881 2.31443 1.29945 -1.75049 0.07322 -3.07088 3.13898 -0.00513 3.05711 -0.09668 0.01422 -3.13957 0.07228 -3.06827 3.13355 -0.00700 3.05396 -0.09989 0.01550 -3.13835 0.38122 -2.76146 -2.75774 0.38276 -0.00138 -3.10127 3.13768 0.03779 -0.00177 -3.10033 3.14086 0.04230 -0.01661 3.12617 3.13713 -0.00328 -0.00116 -3.13509 3.09852 -0.03540 0.00996 -3.13902 -3.13281 0.00139 3.13730 -0.00386 -0.00310 3.13893 3.13466 -0.00869 0.00077 3.14060 -0.01509 3.12260 3.13893 -0.00656 0.00196 -3.12572 3.10096 -0.02671 -0.00132 3.14050 -3.14125 0.00057 -3.14117 0.00015 -0.00131 3.14000 0.00651 3.13414 -3.13119 -0.00356 0.00256 -3.13948 -3.13947 0.00167 -0.00034 -3.14148 3.14103 -0.00012 0.00041 3.14159 -3.14096 0.00022 0.00108 -3.14124 -3.14024 0.00063 -0.00067 3.14138 3.14135 0.00021 -0.00007 3.14107 -3.14093 0.00021 0.00015 0.00017 0.00004 -0.00028 0.00002 -0.00034 0.00002 0.00005 -0.00025 -0.00003 -0.00021 -0.00027 -0.00059 -0.00044 0.00009 -0.00005 0.00029 0.00000 -0.00062 0.00018 0.00012 0.00006 -0.00004 0.00012 -0.00001 -0.00052 0.00014 -0.00030 -0.00003 -0.00003 -0.00047 -0.00003 0.00018 0.00000 -0.00004 -0.00035 -0.00004 -0.00026 -0.00006 0.00003 -0.00005 -0.00003 0.00005 -0.00001 -0.00002 0.00006 -0.00004 0.00002 -0.00001 -0.00003 0.00006 -0.00002 0.00011 -0.00022 0.00010 0.00015 -0.00020 0.00005 -0.00007 0.00000 0.00008 -0.00006 0.00004 0.00002 -0.00015 0.00012 0.00003 -0.00008 0.00014 -0.00006 0.00004 -0.00006 0.00003 0.00009 -0.00011 0.00002 -0.00008 0.00010 -0.00002 -0.00005 0.00004 0.00001 0.00000 -0.00006 0.00006 -0.00001 -0.00002 0.00003 0.00004 -0.00006 0.00001 -0.00002 -0.00007 0.00010 0.00000 0.00003 -0.00003 -0.00002 0.00009 -0.00007 -0.00006 -0.00008 0.00014 -0.00006 0.00003 0.00003 -0.00003 0.00009 -0.00006 0.00005 0.00002 -0.00007 -0.00010 -0.00010 -0.00008 -0.00007 0.00001 0.00001 0.00002 0.00003 0.00006 0.00007 0.00003 0.00004 0.00002 0.00003 0.00006 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-0.00004 -0.00021 0.00044 0.00091 0.00161 -0.00029 0.00040 -0.00033 -0.00099 -0.00097 -0.00163 0.00034 0.00040 0.00099 0.00104 0.00050 0.00055 0.00120 0.00124 -0.00065 0.00007 -0.00023 0.00048 -0.00014 0.00114 -0.00059 0.00069 -0.00012 -0.00007 -0.00017 -0.00011 0.00010 0.00018 0.00015 0.00023 0.00021 -0.00108 -0.00050 -0.00179 0.00012 -0.00042 0.00007 -0.00047 -0.00055 -0.00003 -0.00060 -0.00008 0.00001 0.00002 0.00006 0.00007 -0.00007 -0.00002 -0.00015 -0.00010 0.00008 -0.00009 0.00006 -0.00010 -0.00004 0.00012 -0.00009 0.00007 0.00112 0.00129 -0.00010 -0.00113 0.00015 -0.00132 0.00013 0.00016 -0.00057 -0.00003 -0.00048 -0.00098 -0.00128 -0.00101 0.00021 -0.00016 0.00077 -0.00005 -0.00160 0.00048 0.00047 0.00012 -0.00013 0.00025 -0.00007 -0.00132 0.00040 -0.00073 -0.00012 -0.00011 -0.00102 -0.00010 0.00051 -0.00004 -0.00013 -0.00078 -0.00016 -0.00061 -0.00020 0.00002 -0.00016 -0.00010 0.00143 -0.00163 0.00088 0.00097 -0.00016 0.00126 -0.00167 0.00072 0.00104 0.00007 0.00065 -0.00128 0.00049 0.00089 -0.00125 0.00020 0.00000 -0.00015 0.00014 0.00011 0.00004 -0.00014 -0.00057 0.00055 0.00001 -0.00027 0.00086 -0.00060 0.00016 -0.00024 0.00008 0.00033 -0.00040 0.00006 -0.00025 0.00047 -0.00023 -0.00016 0.00021 -0.00004 -0.00001 -0.00020 0.00021 -0.00006 -0.00012 0.00018 0.00021 -0.00031 0.00009 -0.00008 -0.00050 0.00059 -0.00001 0.00014 -0.00013 -0.00004 0.00052 -0.00048 -0.00021 -0.00057 0.00078 -0.00029 0.00020 0.00009 -0.00014 0.00055 -0.00041 0.00028 0.00014 -0.00042 -0.00226 -0.00367 -0.00343 -0.00484 -0.00074 0.00123 0.00049 0.00246 0.00228 0.00425 0.00007 0.00200 0.00097 0.00290 0.00291 0.00485 0.00158 0.00071 -0.00024 -0.00110 -0.00104 -0.00167 0.00118 0.00056 0.00121 0.00034 -0.00058 -0.00145 -0.00094 -0.00147 0.00122 0.00069 -0.00277 -0.00186 -0.00187 -0.00096 0.00011 0.00059 -0.00076 -0.00028 0.00079 0.00062 -0.00008 -0.00025 -0.00027 0.00002 0.00035 0.00064 0.00076 0.00114 0.00031 0.00069 -0.00069 -0.00106 -0.00098 -0.00134 0.00070 0.00060 0.00099 0.00089 0.00046 0.00045 0.00084 0.00083 -0.00031 0.00020 0.00023 0.00074 0.00007 0.00061 0.00024 0.00078 0.00003 -0.00002 0.00004 0.00000 0.00005 0.00005 0.00003 0.00003 -0.00034 -0.00088 -0.00085 -0.00139 -0.00009 -0.00054 0.00000 -0.00044 -0.00041 0.00002 -0.00037 0.00007 -0.00001 0.00003 -0.00006 -0.00002 -0.00004 -0.00003 -0.00004 -0.00002 0.00001 -0.00009 -0.00004 -0.00013 0.00002 0.00012 0.00001 0.00010 2.88141 2.88545 2.81886 2.82969 2.08110 2.83468 2.08091 2.77339 2.62324 2.74995 2.65286 2.86889 2.65734 2.68123 2.70380 2.06996 2.69967 2.06673 2.72754 2.72708 2.77238 2.67621 2.06881 2.67086 2.07014 2.72967 2.70119 2.67088 2.06997 2.07027 2.61146 2.07135 2.73065 2.70145 2.07168 2.64898 2.06781 2.64401 2.07220 2.69186 2.07017 2.06969 2.44886 1.86213 1.87970 1.99682 1.95838 2.44415 1.86145 1.87822 2.00067 1.96336 1.85636 2.31048 2.11298 1.86086 2.29676 2.12188 2.11154 2.04724 2.12440 2.11541 2.04317 2.12461 2.10982 2.09031 2.08299 2.14243 2.06629 2.07371 2.08498 2.10350 2.09471 2.06880 2.13712 2.07723 2.09044 2.08506 2.10762 2.11499 2.09306 2.07436 2.07892 2.14789 2.05638 2.08949 2.09718 2.09651 2.10629 2.08518 2.09162 2.11137 2.06725 2.10457 2.09135 2.09105 2.10079 2.11279 2.10416 2.06624 2.12020 2.09684 2.06615 2.11209 2.07122 2.09988 2.10136 2.09072 2.09111 2.08530 2.10248 2.09540 1.45900 -0.73928 -0.73114 -2.92942 -2.05886 1.17281 -0.91833 2.31334 1.29449 -1.75702 -2.05367 1.18151 -0.91785 2.31733 1.30236 -1.74565 0.07480 -3.07017 3.13874 -0.00623 3.05606 -0.09835 0.01540 -3.13901 0.07349 -3.06793 3.13297 -0.00845 3.05302 -0.10136 0.01673 -3.13766 0.37845 -2.76332 -2.75961 0.38180 -0.00127 -3.10067 3.13692 0.03751 -0.00098 -3.09971 3.14078 0.04205 -0.01688 3.12619 3.13748 -0.00264 -0.00040 -3.13395 3.09883 -0.03472 0.00928 -3.14008 -3.13379 0.00004 3.13800 -0.00326 -0.00211 3.13982 3.13512 -0.00825 0.00161 3.14143 -0.01540 3.12281 3.13915 -0.00583 0.00203 -3.12511 3.10121 -0.02593 -0.00129 3.14048 -3.14121 0.00056 -3.14112 0.00019 -0.00128 3.14004 0.00618 3.13326 -3.13203 -0.00495 0.00247 -3.14002 -3.13947 0.00123 -0.00075 -3.14146 3.14066 -0.00005 0.00039 -3.14157 -3.14102 0.00020 0.00104 -3.14126 -3.14028 0.00060 -0.00066 3.14129 3.14131 0.00008 -0.00005 3.14119 -3.14093 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000623 0.000113 0.009166 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.579545e-06 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 2 3 3 4 24 5 25 6 8 7 12 7 9 13 10 26 11 27 11 17 14 15 28 16 29 18 20 16 30 32 19 31 19 21 33 22 34 23 35 23 36 37 1.5242 1.5262 1.4917 1.498 1.1012 1.5007 1.1011 1.4675 1.3885 1.4552 1.4041 1.5187 1.4069 1.4194 1.4307 1.0955 1.4282 1.0937 1.4442 1.4429 1.4668 1.4161 1.0948 1.4132 1.0955 1.4452 1.4292 1.4138 1.0954 1.0956 1.3825 1.0962 1.4447 1.4296 1.0964 1.4022 1.0943 1.3995 1.0967 1.4245 1.0956 1.0953 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 1 1 3 3 4 1 1 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 4 4 10 6 6 11 8 8 11 9 9 10 5 5 15 7 7 16 11 11 18 12 12 16 13 13 15 10 10 19 14 14 19 17 17 18 14 14 22 18 18 23 20 20 23 21 21 22 2 2 2 2 2 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 4 24 4 24 24 5 25 5 25 25 6 8 8 7 12 12 7 9 9 6 13 13 10 26 26 11 27 27 11 17 17 10 14 14 15 28 28 16 29 29 18 20 20 16 30 30 15 32 32 19 31 31 19 21 21 18 33 33 22 34 34 23 35 35 23 36 36 22 37 37 140.2273 106.7855 107.6484 114.354 112.2162 139.9671 106.7494 107.5725 114.5706 112.4887 106.3245 132.4544 121.0373 106.5686 131.6661 121.563 120.9821 117.3068 121.7109 121.1979 117.0629 121.7392 120.916 119.7345 119.3458 122.768 118.3407 118.8491 119.4513 120.5351 120.0135 118.5145 122.4712 119.0129 119.7875 119.4378 120.7709 121.1892 119.9118 118.8541 119.1135 123.0765 117.8098 119.7223 120.1667 120.1106 120.6692 119.4902 119.8358 120.9774 118.4734 120.5492 119.8258 119.8002 120.374 121.0566 120.5292 118.4142 121.4902 120.1728 118.337 121.0302 118.6606 120.3093 120.4067 119.7581 119.8352 119.4629 120.4554 120.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 4 24 24 1 1 3 3 24 24 1 1 2 2 25 25 2 2 8 8 2 2 6 6 3 3 12 12 3 3 7 7 4 4 9 9 4 4 7 7 5 5 6 6 4 4 26 26 6 6 27 27 8 8 17 17 8 8 11 11 9 9 10 10 5 5 28 28 7 7 29 29 11 11 20 20 11 11 18 18 12 12 30 30 10 10 31 31 14 14 21 21 14 14 19 19 14 14 34 34 18 18 35 35 20 20 36 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 25 5 25 6 8 6 8 6 8 7 12 7 12 7 12 7 9 7 9 10 26 10 26 6 13 6 13 15 28 15 28 5 13 5 13 11 27 11 27 16 29 16 29 11 17 11 17 10 14 10 14 9 14 9 14 19 31 19 31 18 20 18 20 16 30 16 30 15 32 15 32 19 21 19 21 22 34 22 34 13 32 13 32 18 33 18 33 17 33 17 33 23 35 23 35 23 36 23 36 22 37 22 37 21 37 21 83.7239 -42.1475 -41.6946 -167.5659 -117.9214 67.1262 -52.644 132.4036 74.0386 -100.9138 -117.6704 67.5807 -52.6442 132.6069 74.4531 -100.2959 4.1953 -175.9487 179.8503 -0.2937 175.1594 -5.5394 0.8147 -179.8841 4.1415 -175.799 179.5393 -0.4012 174.9792 -5.7233 0.8883 -179.8143 21.8426 -158.2197 -158.007 21.9307 -0.0792 -177.6895 179.7757 2.1654 -0.1015 -177.6361 179.9583 2.4237 -0.9519 179.1162 179.7443 -0.1877 -0.0665 -179.6273 177.5322 -2.0286 0.5709 -179.8528 -179.4968 0.0795 179.7541 -0.2213 -0.1775 179.8472 179.6026 -0.498 0.044 179.9433 -0.8648 178.912 179.8473 -0.3759 0.1121 -179.0904 177.6722 -1.5303 -0.0758 179.9372 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.23479999999984 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0.30998 1.17421 0.81400 0.73852 0.61346 0.89079 0.83741 0.88449 0.17292 0.15517 0.10274 1.17421 0.81401 0.73828 0.62061 0.89930 0.79703 0.91547 0.22228 0.09362 0.10734 1.17433 0.81369 0.75052 0.41800 0.92037 0.90438 0.78573 -0.14137 -0.20540 0.19601 1.17434 0.81374 0.75399 0.40712 0.92701 0.88199 0.79656 -0.13376 -0.12311 0.16054 1.17432 0.81370 0.74769 0.46599 0.92314 0.90761 0.78200 -0.08830 -0.20577 0.22031 1.17433 0.81373 0.75015 0.45880 0.89912 0.91891 0.79277 -0.10651 -0.07029 0.16321 1.17430 0.81384 0.74564 0.60102 0.92533 0.94970 0.77117 0.26393 0.24013 0.24507 1.17429 0.81378 0.74394 0.59870 0.92817 0.94403 0.77148 0.15945 0.20135 0.23979 1.17431 0.81377 0.75473 0.43481 0.92814 0.92444 0.77285 -0.06322 -0.40685 0.19998 1.17429 0.81367 0.74928 0.45991 0.92155 0.92429 0.78236 -0.07402 -0.18280 0.21190 1.17434 0.81397 0.75054 0.55769 0.94090 0.90993 0.78658 0.17370 0.11287 0.23034 1.17434 0.81396 0.75163 0.54800 0.93364 0.91155 0.78845 0.15706 0.09358 0.22668 1.17430 0.81370 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0.51916 0.24768 -1.4396 2.1830 0.3162 2.6340 -119.3632 -122.7278 -136.5394 10.6654 0.4806 -1.0425 6.8469 3.4824 -10.3293 10.6654 0.4806 -1.0425 -51.7281 29.6360 -3.2494 -41.0962 48.0277 -9.6698 18.4177 -10.0343 14.0184 3.9069 -7585.5239 -2255.4335 -245.2726 191.7061 -24.2190 105.2669 -5.4618 -4.4004 11.8330 -1736.8447 -1557.2986 -468.1936 -21.0229 50.3520 -34.9920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23479999999984 AuxInfo=1/0/N:23,22,16,15,21,20,13,12,19,17,8,9,18,10,14,7,5,11,6,4,3,2,1/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/rA:37OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s6;s8;s9s10;s5;s7;s11;s12;s13s15;s10;s14;s17s18;s14;s18;s20;s21s22;s2;s3;s8;s9;s12;s13;s15;s17;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.524185 0.000000 1.526230 1.491727 0.000000 2.841989 1.498006 2.413344 0.000000 2.844145 2.414390 1.500748 3.064845 0.000000 3.703904 2.373496 2.675309 1.467528 2.591059 0.000000 3.700545 2.675665 2.369700 2.598945 1.455226 1.518668 0.000000 3.772519 2.641919 3.656732 1.388457 4.442122 2.486484 3.873071 0.000000 5.034683 3.692696 4.017717 2.455055 3.849249 1.406885 2.555740 2.829478 0.000000 5.117365 3.906121 4.752807 2.452719 5.292830 2.880373 4.398969 1.430677 2.468754 0.000000 5.651170 4.325501 4.907021 2.854976 5.057453 2.488791 3.883774 2.482818 1.428192 1.444203 0.000000 3.776037 3.669167 2.650543 4.458438 1.404091 3.884406 2.495636 5.840871 5.027882 6.669045 6.328553 0.000000 5.041753 4.030910 3.699844 3.871150 2.451901 2.566881 1.419380 5.030469 3.039455 5.293218 4.457331 2.836770 0.000000 7.108590 5.790937 6.316316 4.321330 6.361045 3.836963 5.092543 3.816782 2.537860 2.508423 1.466829 7.556061 5.391060 0.000000 5.101975 4.744229 3.892977 5.288668 2.439767 4.388020 2.869403 6.647090 5.271473 7.268088 6.673521 1.416125 2.456449 7.735677 0.000000 5.614206 4.881475 4.290849 5.045337 2.814666 3.867286 2.467675 6.300749 4.441431 6.672669 5.864493 2.447311 1.413226 6.766168 1.413754 0.000000 6.220499 5.132604 6.046465 3.768483 6.702552 4.323197 5.841785 2.495241 3.792231 1.442855 2.500436 8.089319 6.707260 2.877541 8.710841 8.097584 0.000000 7.911162 6.653951 7.317722 5.158974 7.559646 4.999115 6.370921 4.301064 3.835737 2.870417 2.510559 8.822315 6.783530 1.445180 9.098244 8.173937 2.461542 0.000000 7.498299 6.349484 7.174366 4.911165 7.678276 5.169942 6.659847 3.761164 4.304583 2.458939 2.877549 9.027923 7.324856 2.500534 9.502885 8.735229 1.382465 1.444728 0.000000 7.974423 6.642096 6.978420 5.260038 6.742994 4.420494 5.374306 5.027365 3.013614 3.839369 2.546063 7.770666 5.310265 1.429197 7.702461 6.573458 4.305058 2.461375 3.788079 0.000000 9.322294 8.057483 8.671781 6.562076 8.828172 6.287891 7.579078 5.730511 5.023641 4.299909 3.820155 10.038230 7.829329 2.487102 10.200804 9.180068 3.760828 1.429562 2.493897 2.822514 0.000000 9.352991 8.025905 8.367788 6.620597 8.124377 5.822359 6.749948 6.270667 4.415494 4.977749 3.828073 9.114610 6.587197 2.470292 8.969514 7.784040 5.137422 2.837070 4.281780 1.402190 2.438983 0.000000 9.967134 8.660445 9.136802 7.188754 9.081275 6.637618 7.748668 6.573864 5.263507 5.170587 4.336080 10.175211 7.755805 2.869721 10.153520 9.020672 4.923659 2.462677 3.779431 2.452976 1.399472 1.424459 0.000000 2.122542 1.101192 2.189216 2.168888 2.581613 2.765392 2.807098 3.258172 4.058771 4.443157 4.772567 3.623074 3.949895 6.202623 4.561117 4.688849 5.664484 7.103485 6.846521 6.980434 8.483157 8.359442 9.038618 0.000000 2.123771 2.191722 1.101098 2.588203 2.174581 2.817236 2.771446 3.616275 3.948473 4.574680 4.721599 3.266443 4.074814 6.058893 4.432121 4.745793 5.801068 7.010662 6.873735 6.729557 8.332511 8.078028 8.804723 3.122333 0.000000 3.770400 2.948638 4.072755 2.153281 5.091490 3.479341 4.750933 1.095461 3.924938 2.187013 3.473425 6.466893 5.984843 4.692716 7.403765 7.191703 2.715908 4.927069 4.093922 5.987578 6.332190 7.162957 7.316830 3.555193 4.048852 0.000000 5.818666 4.526183 4.626833 3.448453 4.140984 2.153224 2.744499 3.922729 1.093693 3.457597 2.177898 5.107556 2.708426 2.757883 5.070439 4.038100 4.672782 4.190720 4.953162 2.670657 5.159464 4.018910 5.102246 4.804853 4.548518 5.018146 0.000000 3.761428 4.073336 2.946443 5.094980 2.163605 4.753777 3.481692 6.455542 5.974744 7.415122 7.213261 1.094836 3.931537 8.491232 2.188719 3.445220 8.800502 9.708975 9.816769 8.776472 10.961157 10.129698 11.156150 4.048457 3.549089 6.947566 6.130057 0.000000 5.847336 4.664110 4.552316 4.193851 3.456173 2.786037 2.183018 5.144471 2.745757 5.124997 4.079529 3.931580 1.095507 4.780149 3.438403 2.166011 6.462816 6.197971 6.900433 4.511305 7.126299 5.717470 6.935153 4.570344 4.842937 6.171577 2.136997 5.026361 0.000000 5.928573 5.721677 4.816166 6.358333 3.433260 5.483400 3.964765 7.725538 6.342764 8.363483 7.752852 2.182774 3.447309 8.780442 1.095443 2.180036 9.806244 10.158579 10.591337 8.674377 11.231596 9.902085 11.127003 5.484551 5.350960 8.455582 6.079859 2.526745 4.336977 0.000000 6.191336 5.271476 6.280375 4.090121 7.125014 4.942739 6.436744 2.705710 4.655735 2.188945 3.482363 8.527360 7.432034 3.973614 9.278339 8.789169 1.096167 3.459547 2.157149 5.401215 4.649066 6.206567 5.897447 5.816148 6.054388 2.463782 5.614647 9.140872 7.292953 10.367858 0.000000 6.700980 5.924027 5.384086 5.998742 3.910196 4.738666 3.452917 7.193886 5.093556 7.432932 6.491071 3.440030 2.173003 7.223501 2.177210 1.095597 8.826577 8.654836 9.347410 6.831799 9.543993 7.927291 9.236151 5.672716 5.810809 8.126029 4.505200 4.352640 2.481369 2.508387 9.583777 0.000000 8.366201 7.281642 8.147245 5.885712 8.724130 6.240950 7.739778 4.650212 5.400933 3.457148 3.973813 10.086408 8.419517 3.482808 10.589838 9.830392 2.157093 2.190120 1.096352 4.649745 2.702692 4.895904 4.098572 7.780252 7.824103 4.797578 6.033381 10.850347 7.984347 11.679803 2.496545 10.437720 0.000000 7.705882 6.386593 6.569110 5.133642 6.127125 4.044161 4.731279 5.195137 2.701187 4.224188 2.794123 7.028192 4.456731 2.193697 6.824674 5.638598 4.978539 3.462421 4.686572 1.094321 3.916408 2.149499 3.433205 6.667835 6.374570 6.238483 1.997376 8.065005 3.603191 7.752690 6.059820 5.822078 5.623954 0.000000 10.003624 8.783301 9.467883 7.294539 9.732395 7.176809 8.528555 6.320472 5.978675 4.914080 4.688109 10.982801 8.853434 3.472945 11.208393 10.220107 4.079518 2.179491 2.701047 3.919129 1.096668 3.438659 2.170318 9.226538 9.108473 6.774471 6.200458 11.876178 8.176515 12.252275 4.780921 10.610742 2.445075 5.013073 0.000000 10.068850 8.745594 8.981756 7.401176 8.585806 6.452618 7.195494 7.187589 5.063896 5.955422 4.709711 9.454517 6.831520 3.457991 9.156452 7.904285 6.208936 3.932639 5.377350 2.165955 3.430466 1.095570 2.186818 9.037206 8.704440 8.126884 4.461616 10.493768 5.896832 10.017411 7.285663 7.903914 5.973670 2.465421 4.343959 0.000000 11.059829 9.755618 10.219532 8.283810 10.138892 7.718475 8.795154 7.649806 6.335612 6.237483 5.431364 11.204084 8.734330 3.964973 11.128779 9.960097 5.893028 3.456834 4.662810 3.442721 2.170725 2.189240 1.095285 10.125666 9.870498 8.363807 6.112798 12.194902 7.874109 12.077605 6.814694 10.108333 4.794884 4.329894 2.508090 2.518509 0.000000 0.5533741 0.1555549 0.1230192 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= 254 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11976 LenP2D= 38783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 253 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -920.394832226129 -920.494535368284 -0.099703142155 -920.601710624525 -0.107175256241 -920.225317015505 0.376393609021 -920.598446776773 -0.373129761268 -920.644794650075 -0.046347873302 -920.644845824497 -0.000051174422 -920.644866626993 -0.000020802496 -920.644808403324 0.000058223669 -920.644806157509 0.000002245814 -920.644809228273 -0.000003070763 -920.644809288591 -0.000000060319 -920.644809356656 -0.000000068065 -920.644809361444 -0.000000004788 -920.644809361420 0.000000000024 -920.644809361482 -0.000000000062 -920.644809361 16 9.170391021224e+02 -5.512818420523e+03 1.988708512378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.66368670e-01 8.58869378e-01 1.24391042e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026716122 -0.044085519 -0.006608822 -0.014310804 0.004156496 -0.001704837 0.002516389 0.013842008 0.003996028 0.008627578 0.000060639 -0.002828632 -0.001099995 -0.006471533 0.002374302 0.012143419 -0.006416240 0.000276202 -0.001184973 -0.010351348 -0.002289253 -0.015863151 -0.003975786 0.001071316 -0.017132500 0.006605882 0.001730320 -0.002587032 -0.019894658 0.000967291 0.000422365 0.017060736 -0.000978943 0.011320184 0.006398058 -0.001822594 -0.001511935 0.013240668 0.001245038 0.011328235 0.006067527 -0.000269495 0.014747664 -0.000242009 -0.002712321 -0.008731207 0.010931176 0.004412191 0.018232755 -0.006801648 0.000904342 -0.010221925 -0.011688221 0.000606955 -0.017262744 0.009915965 -0.001330721 0.012549568 -0.003151584 0.000737451 -0.000895895 -0.010724054 0.000927652 -0.008041114 0.010050573 -0.001230149 -0.007267000 0.011210862 -0.001219493 0.004193141 0.011582427 -0.002695465 -0.011559629 0.000710845 0.004372090 0.000473808 -0.003146700 0.000377495 0.003120124 -0.000382199 -0.001028202 0.002448396 -0.002291314 -0.001302420 -0.003044581 0.001461237 0.002364512 0.003667050 0.002960160 0.000522098 -0.000083157 -0.004154663 0.000330489 0.000567546 0.003872398 0.001431134 -0.003490242 -0.002557192 0.000170341 -0.001008541 0.003263786 -0.000259052 -0.003750494 -0.002983254 0.000125591 0.000319412 0.004473236 -0.000390070 -0.004346839 0.001453241 -0.000272367 0.044085519 0.008490101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.662042217130 -920.662219152776 -0.000176935646 -920.662150880438 0.000068272338 -920.662262274061 -0.000111393622 -920.662264938007 -0.000002663946 -920.662186685893 0.000078252114 -920.662187087527 -0.000000401633 -920.662186930259 0.000000157268 -920.662187151861 -0.000000221602 -920.662187161029 -0.000000009167 -920.662187161639 -0.000000000610 -920.662187161654 -0.000000000016 -920.662187161721 -0.000000000066 -920.662187162 13 9.159575085995e+02 -5.469521745070e+03 1.967627495693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788508 -9.955326 -9.955123 -9.934437 -9.934302 -9.933617 -9.933017 -9.928493 -9.927000 -9.926260 -9.923861 -9.917962 -9.917543 -9.917221 -9.916705 -9.916470 -9.914848 -9.914336 -9.914074 -9.913421 -9.913349 -9.913212 -9.912748 -0.962662 -0.815116 -0.799793 -0.778747 -0.749578 -0.725182 -0.711469 -0.701541 -0.681663 -0.675813 -0.653839 -0.632323 -0.591059 -0.581976 -0.567513 -0.550574 -0.542788 -0.533707 -0.522405 -0.488637 -0.479418 -0.463946 -0.455706 -0.442374 -0.436673 -0.420248 -0.414180 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15.953265 15.953135 15.953311 15.953257 15.953474 15.954202 15.955595 15.952295 15.955808 15.954626 15.952691 15.955188 15.953612 15.954602 15.954880 15.953897 15.954592 2.300788 1.488269 1.500749 1.502486 1.536830 1.596446 1.586524 1.635045 1.642667 1.662015 1.672746 1.775100 1.555441 1.548692 1.438941 1.603905 1.458484 1.546146 1.419517 1.278514 1.253194 1.302349 1.267515 1.311183 1.559206 1.338800 1.390532 1.324812 1.333953 1.391837 1.272411 1.366822 1.362334 1.379440 1.200460 1.378006 1.246907 1.153594 1.415032 1.478030 1.108835 1.382631 1.510582 1.560902 1.461921 1.105962 1.197221 1.181167 1.520249 1.422931 1.532048 1.713706 1.427998 1.267691 1.401351 1.427610 1.437713 1.488690 1.488447 1.623275 2.021921 2.299685 1.675906 1.628131 1.266759 1.548071 1.290404 1.336276 1.274821 1.323225 1.201056 1.111563 1.219703 1.164520 1.358433 1.291065 1.491800 1.496851 1.501711 1.411446 1.246422 1.622591 1.115063 1.566531 1.326389 1.309031 1.311087 1.237387 1.215194 1.310467 1.206616 1.239811 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2.776913 3.042695 3.037311 3.036022 2.869737 2.857128 2.893766 2.897715 5.114585 57.413505 57.409348 57.407913 57.410390 57.409098 57.402317 57.403228 57.409258 57.417143 57.386567 57.404711 57.410360 57.401543 57.400699 57.402658 57.400335 57.398316 57.397603 57.389375 57.386114 57.390087 57.379571 105.844139 9.159575085995D+02 PT2170.100S 2017-10-16T07:54:37.000+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 O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.178266 -0.383725 -0.382141 0.383719 0.341565 0.259321 0.205772 -0.730139 -0.574971 0.467032 0.219573 -0.450885 -0.398887 0.179496 -0.230448 -0.257639 -0.495243 0.420884 -0.476815 -0.361925 -0.438006 -0.274798 -0.247414 0.260028 0.259538 0.267183 0.227102 0.260921 0.243234 0.233852 0.247295 0.231834 0.240534 0.221508 0.244957 0.232788 0.233163 0.00000 -9.93362 -9.93302 -9.92849 -9.92700 -9.92626 -9.92386 -9.91796 -9.91754 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22.75924 22.77398 22.78069 22.78079 22.81334 41.49573 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 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0.87969 0.78118 0.92683 0.21646 0.08759 0.09185 1.17438 0.81374 0.75000 0.44504 0.91185 0.89356 0.78107 -0.14612 -0.21733 0.20731 1.17440 0.81379 0.75313 0.43831 0.91709 0.87525 0.78751 -0.14231 -0.13060 0.18028 1.17437 0.81375 0.74487 0.50348 0.90792 0.89710 0.78009 -0.06959 -0.20027 0.23008 1.17438 0.81378 0.74706 0.49900 0.88827 0.90777 0.78710 -0.10793 -0.07728 0.18895 1.17433 0.81388 0.74523 0.61008 0.91730 0.94561 0.76827 0.26468 0.23734 0.24842 1.17432 0.81380 0.74361 0.60917 0.91836 0.94197 0.76675 0.16694 0.19590 0.24376 1.17434 0.81380 0.75423 0.44962 0.92550 0.91427 0.76872 -0.07232 -0.40395 0.20473 1.17432 0.81370 0.74744 0.48900 0.91595 0.91259 0.77863 -0.08611 -0.19320 0.21485 1.17437 0.81401 0.75072 0.56424 0.93388 0.90797 0.77732 0.17548 0.09956 0.23466 1.17437 0.81399 0.75160 0.55775 0.93178 0.90448 0.77804 0.14757 0.08874 0.23206 1.17434 0.81373 0.74966 0.48725 0.90889 0.91927 0.77533 -0.13771 -0.10007 0.21756 1.17442 0.81414 0.75611 0.53401 0.92903 0.90753 0.76430 0.10135 0.03256 0.21813 1.17441 0.81412 0.75312 0.53676 0.90531 0.92829 0.77224 -0.02363 0.16248 0.22942 1.17436 0.81396 0.74933 0.57130 0.92008 0.93902 0.76077 0.12703 0.19231 0.25058 1.17435 0.81381 0.75459 0.45215 0.91962 0.91734 0.77016 -0.27600 -0.15380 0.20692 1.17437 0.81396 0.75035 0.57443 0.94609 0.91290 0.75542 0.21426 0.08833 0.24836 1.17436 0.81399 0.75051 0.54837 0.93843 0.91802 0.76275 0.12748 0.08853 0.24705 1.17438 0.81398 0.75213 0.56287 0.92376 0.93197 0.75705 0.12508 0.14201 0.25045 1.17441 0.81409 0.75326 0.53871 0.91273 0.93871 0.75288 -0.02160 0.15219 0.24586 1.17441 0.81413 0.75390 0.53996 0.93221 0.92104 0.75374 0.11282 0.00341 0.24322 0.50986 0.23470 0.50985 0.23451 0.51427 0.22134 0.51965 0.25494 0.51429 0.22760 0.51758 0.24826 0.51527 0.25301 0.51595 0.23866 0.51573 0.25498 0.51552 0.24683 0.51982 0.25776 0.51605 0.24260 0.51601 0.25519 0.51583 0.25320 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 O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.212803 -0.348863 -0.345464 0.386509 0.333168 0.218199 0.178895 -0.725129 -0.574564 0.471049 0.232827 -0.432227 -0.380373 0.191742 -0.231569 -0.252512 -0.498746 0.420858 -0.478469 -0.369486 -0.433689 -0.261239 -0.248838 0.255444 0.255640 0.264389 0.225411 0.258110 0.234163 0.231720 0.245392 0.229292 0.237646 0.222413 0.241343 0.228792 0.230966 0.00000 -7.47658597e-01 1.06412858e+00 1.31631028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9004 2.7047 0.3346 3.3225 -119.4631 -123.3729 -138.0896 13.1562 0.5980 -0.9154 7.5121 3.6023 -11.1144 13.1562 0.5980 -0.9154 -63.8490 41.4336 -2.5056 -48.9520 60.4812 -8.3740 15.6446 -8.4434 13.1664 3.5143 -7764.2466 -2345.5286 -229.7574 257.9794 -18.2653 158.8174 -6.2065 2.0177 7.9971 -1801.0500 -1612.6113 -488.1814 -20.2179 48.1610 -25.8181 0 -920.6621872 5.845E-9 2.486E-4 5.5850759,2.6782434,-8.2633193,9.7813038,0.4446286,-0.6805706 C01 [X(C22H14O1)] -0.7476586 1.0641286 0.131631 @ 0.000128928 -0.000235978 0.000003834 -0.000470911 0.000076631 0.000000561 0.000158961 0.000539402 0.000039645 0.000018896 0.000098312 -0.000056118 -0.000188854 -0.000124728 0.000078585 -0.000355677 0.000421919 0.000032405 -0.000116787 0.000328177 0.000021003 0.000406178 -0.000222018 0.000117457 0.000861525 0.000011978 0.000037453 0.000062396 0.000855656 -0.000095355 -0.000071384 -0.000914910 0.000089665 -0.000095130 -0.000338620 -0.000172637 -0.000200914 -0.000454966 -0.000054362 -0.000554275 -0.000353104 -0.000018977 -0.000244174 0.000244597 0.000152342 0.000401469 -0.000097124 -0.000152638 -0.000644260 0.000070398 -0.000003670 0.000441178 0.000511854 -0.000021601 0.000452529 -0.000468884 0.000065551 -0.000310240 0.000427544 -0.000051557 -0.000136535 0.000167495 -0.000021383 0.000373553 -0.000076784 0.000013786 0.000020633 -0.000332961 0.000027661 0.000001220 -0.000127222 0.000055123 0.000117576 -0.000064663 -0.000070412 -0.000045019 0.000043382 -0.000015545 -0.000100529 -0.000004063 0.000008865 -0.000000328 0.000059974 0.000030626 0.000015469 0.000007563 -0.000020429 -0.000021211 -0.000031467 -0.000046041 0.000077678 0.000035542 0.000023095 -0.000026540 -0.000040937 0.000028497 -0.000008629 0.000081353 -0.000015082 0.000029893 -0.000107632 0.000000830 0.000046857 0.000037329 0.000001104 -0.000067678 -0.000051297 -0.000003279 0.000044137 0.000028251 -0.000009000 280.23479999999984 AuxInfo=1/0/N:23,22,16,15,21,20,13,12,19,17,8,9,18,10,14,7,5,11,6,4,3,2,1/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/rA:37OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s6;s8;s9s10;s5;s7;s11;s12;s13s15;s10;s14;s17s18;s14;s18;s20;s21s22;s2;s3;s8;s9;s12;s13;s15;s17;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000183049 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C22H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23479999999984 0 1 AuxInfo=1/0/N:23,22,16,15,21,20,13,12,19,17,8,9,18,10,14,7,5,11,6,4,3,2,1/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/rA:37OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s6;s8;s9s10;s5;s7;s11;s12;s13s15;s10;s14;s17s18;s14;s18;s20;s21s22;s2;s3;s8;s9;s12;s13;s15;s17;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23701.inp" -scrdir="/scratch/" chk=000183049-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 000183049 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000923 0.000249 0.009313 0.002373 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.900430e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1665.2745354895 258 608 258 77 77 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 37 37 37 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 0 280.23479999999984 AuxInfo=1/0/N:23,22,16,15,21,20,13,12,19,17,8,9,18,10,14,7,5,11,6,4,3,2,1/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/rA:37OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s6;s8;s9s10;s5;s7;s11;s12;s13s15;s10;s14;s17s18;s14;s18;s20;s21s22;s2;s3;s8;s9;s12;s13;s15;s17;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.524185 0.000000 1.526230 1.491727 0.000000 2.841989 1.498006 2.413345 0.000000 2.844145 2.414390 1.500748 3.064845 0.000000 3.703903 2.373495 2.675309 1.467528 2.591058 0.000000 3.700546 2.675665 2.369701 2.598945 1.455227 1.518668 0.000000 3.772519 2.641919 3.656732 1.388456 4.442122 2.486484 3.873070 0.000000 5.034683 3.692697 4.017718 2.455055 3.849250 1.406886 2.555740 2.829478 0.000000 5.117364 3.906121 4.752807 2.452719 5.292830 2.880373 4.398969 1.430677 2.468754 0.000000 5.651170 4.325501 4.907022 2.854976 5.057453 2.488792 3.883774 2.482817 1.428192 1.444203 0.000000 3.776037 3.669167 2.650543 4.458438 1.404091 3.884405 2.495636 5.840870 5.027883 6.669044 6.328553 0.000000 5.041753 4.030910 3.699843 3.871150 2.451900 2.566881 1.419380 5.030468 3.039455 5.293218 4.457332 2.836770 0.000000 7.108590 5.790937 6.316317 4.321330 6.361046 3.836964 5.092543 3.816782 2.537860 2.508423 1.466829 7.556061 5.391061 0.000000 5.101975 4.744229 3.892977 5.288667 2.439767 4.388019 2.869403 6.647090 5.271472 7.268088 6.673521 1.416125 2.456448 7.735677 0.000000 5.614206 4.881475 4.290849 5.045337 2.814666 3.867286 2.467675 6.300749 4.441431 6.672668 5.864493 2.447311 1.413226 6.766168 1.413753 0.000000 6.220499 5.132604 6.046466 3.768484 6.702553 4.323198 5.841786 2.495242 3.792232 1.442856 2.500436 8.089319 6.707260 2.877541 8.710842 8.097585 0.000000 7.911162 6.653951 7.317723 5.158974 7.559647 4.999116 6.370921 4.301064 3.835737 2.870418 2.510559 8.822316 6.783531 1.445180 9.098245 8.173938 2.461542 0.000000 7.498300 6.349484 7.174367 4.911165 7.678277 5.169943 6.659847 3.761165 4.304583 2.458940 2.877549 9.027923 7.324856 2.500534 9.502885 8.735230 1.382465 1.444728 0.000000 7.974424 6.642096 6.978420 5.260038 6.742994 4.420494 5.374306 5.027365 3.013614 3.839369 2.546063 7.770666 5.310266 1.429197 7.702461 6.573458 4.305058 2.461375 3.788079 0.000000 9.322294 8.057483 8.671781 6.562076 8.828173 6.287891 7.579078 5.730511 5.023641 4.299910 3.820155 10.038231 7.829330 2.487102 10.200804 9.180069 3.760828 1.429562 2.493896 2.822514 0.000000 9.352990 8.025904 8.367788 6.620596 8.124376 5.822359 6.749948 6.270667 4.415494 4.977748 3.828073 9.114609 6.587197 2.470291 8.969513 7.784040 5.137422 2.837070 4.281780 1.402190 2.438984 0.000000 9.967134 8.660445 9.136802 7.188754 9.081275 6.637619 7.748667 6.573864 5.263506 5.170587 4.336080 10.175211 7.755805 2.869721 10.153520 9.020672 4.923659 2.462677 3.779430 2.452976 1.399472 1.424460 0.000000 2.122542 1.101192 2.189216 2.168888 2.581612 2.765391 2.807098 3.258172 4.058771 4.443156 4.772566 3.623073 3.949895 6.202622 4.561117 4.688849 5.664484 7.103485 6.846521 6.980433 8.483157 8.359441 9.038617 0.000000 2.123772 2.191722 1.101098 2.588203 2.174581 2.817235 2.771447 3.616275 3.948473 4.574680 4.721599 3.266443 4.074814 6.058893 4.432121 4.745793 5.801069 7.010662 6.873735 6.729557 8.332511 8.078028 8.804723 3.122332 0.000000 3.770400 2.948638 4.072756 2.153282 5.091490 3.479342 4.750933 1.095461 3.924939 2.187014 3.473425 6.466894 5.984843 4.692717 7.403765 7.191704 2.715909 4.927070 4.093923 5.987579 6.332190 7.162957 7.316830 3.555193 4.048852 0.000000 5.818666 4.526182 4.626833 3.448453 4.140984 2.153224 2.744498 3.922729 1.093692 3.457597 2.177899 5.107556 2.708427 2.757884 5.070438 4.038100 4.672783 4.190721 4.953162 2.670657 5.159464 4.018910 5.102246 4.804853 4.548518 5.018147 0.000000 3.761429 4.073335 2.946442 5.094979 2.163605 4.753776 3.481692 6.455542 5.974744 7.415122 7.213261 1.094836 3.931536 8.491232 2.188719 3.445220 8.800502 9.708975 9.816769 8.776472 10.961157 10.129697 11.156149 4.048457 3.549089 6.947566 6.130056 0.000000 5.847336 4.664109 4.552316 4.193850 3.456173 2.786037 2.183018 5.144470 2.745756 5.124996 4.079529 3.931580 1.095508 4.780149 3.438403 2.166012 6.462816 6.197971 6.900433 4.511305 7.126299 5.717469 6.935153 4.570344 4.842937 6.171577 2.136997 5.026361 0.000000 5.928574 5.721677 4.816165 6.358333 3.433259 5.483400 3.964765 7.725537 6.342763 8.363482 7.752851 2.182773 3.447309 8.780442 1.095442 2.180036 9.806244 10.158579 10.591337 8.674377 11.231596 9.902084 11.127003 5.484550 5.350960 8.455582 6.079858 2.526744 4.336978 0.000000 6.191335 5.271476 6.280375 4.090122 7.125014 4.942740 6.436744 2.705711 4.655735 2.188946 3.482363 8.527360 7.432035 3.973614 9.278340 8.789169 1.096167 3.459548 2.157150 5.401215 4.649067 6.206568 5.897447 5.816148 6.054388 2.463782 5.614648 9.140872 7.292953 10.367858 0.000000 6.700980 5.924026 5.384086 5.998742 3.910195 4.738665 3.452916 7.193885 5.093556 7.432931 6.491071 3.440029 2.173002 7.223501 2.177209 1.095596 8.826577 8.654836 9.347410 6.831799 9.543993 7.927290 9.236151 5.672715 5.810809 8.126029 4.505199 4.352639 2.481369 2.508386 9.583777 0.000000 8.366201 7.281642 8.147246 5.885712 8.724130 6.240950 7.739778 4.650212 5.400933 3.457148 3.973813 10.086408 8.419517 3.482807 10.589838 9.830392 2.157092 2.190120 1.096351 4.649745 2.702691 4.895904 4.098571 7.780252 7.824103 4.797578 6.033382 10.850347 7.984346 11.679803 2.496546 10.437720 0.000000 7.705882 6.386593 6.569110 5.133642 6.127125 4.044161 4.731279 5.195136 2.701186 4.224188 2.794123 7.028192 4.456731 2.193697 6.824674 5.638597 4.978539 3.462421 4.686572 1.094322 3.916409 2.149499 3.433205 6.667834 6.374570 6.238484 1.997376 8.065004 3.603190 7.752689 6.059820 5.822078 5.623954 0.000000 10.003624 8.783301 9.467884 7.294539 9.732395 7.176810 8.528555 6.320473 5.978675 4.914080 4.688109 10.982801 8.853435 3.472945 11.208393 10.220107 4.079518 2.179491 2.701047 3.919129 1.096667 3.438659 2.170318 9.226538 9.108473 6.774472 6.200459 11.876178 8.176515 12.252275 4.780922 10.610742 2.445075 5.013074 0.000000 10.068850 8.745594 8.981756 7.401176 8.585807 6.452618 7.195494 7.187589 5.063895 5.955422 4.709711 9.454517 6.831520 3.457991 9.156451 7.904285 6.208936 3.932639 5.377350 2.165955 3.430467 1.095570 2.186818 9.037206 8.704440 8.126884 4.461616 10.493768 5.896832 10.017410 7.285663 7.903914 5.973670 2.465421 4.343959 0.000000 11.059829 9.755617 10.219532 8.283810 10.138892 7.718475 8.795154 7.649805 6.335611 6.237483 5.431363 11.204084 8.734330 3.964972 11.128779 9.960097 5.893027 3.456833 4.662809 3.442720 2.170724 2.189241 1.095285 10.125665 9.870498 8.363807 6.112798 12.194901 7.874108 12.077605 6.814694 10.108333 4.794883 4.329894 2.508089 2.518509 0.000000 C22H14O 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 0 280.23479999999984 AuxInfo=1/0/N:23,22,16,15,21,20,13,12,19,17,8,9,18,10,14,7,5,11,6,4,3,2,1/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/rA:37OCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s4;s6;s8;s9s10;s5;s7;s11;s12;s13s15;s10;s14;s17s18;s14;s18;s20;s21s22;s2;s3;s8;s9;s12;s13;s15;s17;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5533741 0.1555549 0.1230192 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= 13861 NPrTT= 72156 LenC2= 11976 LenP2D= 38783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 253 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -920.433703553676 -920.517617908638 -0.083914354961 -920.590988635145 -0.073370726507 -920.194222923788 0.396765711356 -920.620925041466 -0.426702117677 -920.660432310349 -0.039507268883 -920.662196548177 -0.001764237828 -920.662248982172 -0.000052433995 -920.662251070731 -0.000002088559 -920.662186454731 0.000064616000 -920.662186332495 0.000000122237 -920.662186832637 -0.000000500143 -920.662186993998 -0.000000161361 -920.662187020013 -0.000000026015 -920.662187020972 -0.000000000959 -920.662187021085 -0.000000000113 -920.662187021077 0.000000000008 -920.662187021057 0.000000000020 -920.662187021 18 9.159575116992e+02 -5.469521719808e+03 1.967627485598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862150. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.32D+03 2.70D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.94D+02 2.26D+00. 111 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.40D+00 1.07D-01. 111 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 6.87D-04 2.23D-03. 91 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.59D-07 3.50D-05. 17 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.21D-11 2.94D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 5.12D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 554 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.758 -2.951 272.825 -1.713 0.332 102.558 825.163 13.509 618.209 -10.185 2.092 173.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3865.200S 2017-10-16T08:10:52.000+02:00 -18.78851 -9.95533 -9.95512 -9.93444 -9.93430 -9.93362 -9.93302 -9.92849 -9.92700 -9.92626 -9.92386 -9.91796 -9.91754 -9.91722 -9.91670 -9.91647 -9.91485 -9.91434 -9.91407 -9.91342 -9.91335 -9.91321 -9.91275 -0.96266 -0.81512 -0.79979 -0.77875 -0.74958 -0.72518 -0.71147 -0.70154 -0.68166 -0.67581 -0.65384 -0.63232 -0.59106 -0.58198 -0.56751 -0.55057 -0.54279 -0.53371 -0.52241 -0.48864 -0.47942 -0.46395 -0.45571 -0.44237 -0.43667 -0.42025 -0.41418 -0.40544 -0.40193 -0.39500 -0.39314 -0.38617 -0.37548 -0.36994 -0.36907 -0.36471 -0.36116 -0.33630 -0.33622 -0.32713 -0.32372 -0.32228 -0.30998 -0.30227 -0.29338 -0.29125 -0.26660 -0.25930 -0.24944 -0.23540 -0.22652 -0.21768 -0.20771 -0.19565 -0.08919 -0.07269 -0.05712 -0.05060 -0.02390 -0.01654 0.00001 0.01295 0.02683 0.07018 0.07611 0.09218 0.09716 0.10410 0.10546 0.11448 0.11839 0.12273 0.12456 0.12879 0.13302 0.14241 0.14320 0.15229 0.15696 0.16580 0.18553 0.18863 0.19388 0.20004 0.20638 0.21040 0.21228 0.21469 0.22623 0.22991 0.23314 0.24178 0.24762 0.25083 0.25706 0.26721 0.26933 0.27210 0.27498 0.28165 0.28988 0.29130 0.29630 0.30683 0.31553 0.32077 0.32584 0.32983 0.33287 0.33724 0.34029 0.34461 0.34881 0.35083 0.35510 0.35771 0.35949 0.36174 0.37189 0.37394 0.37832 0.38337 0.38690 0.38845 0.39143 0.39237 0.40218 0.40680 0.41464 0.41982 0.42176 0.42532 0.43265 0.44085 0.44670 0.44936 0.45889 0.47354 0.47913 0.48708 0.49341 0.49825 0.50277 0.51292 0.51968 0.52685 0.54002 0.55092 0.55647 0.57743 0.58126 0.58735 0.59567 0.60343 0.61266 0.61594 0.62189 0.62763 0.63512 0.64049 0.66097 0.67697 0.68440 0.71024 0.71544 0.73751 0.74666 0.79733 0.80167 0.80979 0.82116 0.83736 0.86807 0.89512 0.90596 0.90818 0.92617 0.93791 0.94362 0.95023 0.95882 0.97207 0.97691 0.98432 0.99360 0.99565 1.01372 1.03402 1.04353 1.07506 1.08314 1.12146 1.13721 1.14502 1.16355 1.17322 1.18789 1.21226 1.22323 1.23024 1.24159 1.27070 1.28841 1.29822 1.31318 1.35911 1.39221 1.41323 1.44158 1.46050 1.50533 1.64870 22.24663 22.40584 22.46135 22.48601 22.54884 22.56845 22.57216 22.58590 22.60280 22.61943 22.63547 22.64807 22.68020 22.68458 22.69559 22.70679 22.75866 22.75924 22.77398 22.78069 22.78079 22.81334 41.49572 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 O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.212802 -0.348870 -0.345463 0.386520 0.333146 0.218185 0.178912 -0.725129 -0.574564 0.471052 0.232838 -0.432222 -0.380370 0.191744 -0.231570 -0.252512 -0.498749 0.420854 -0.478468 -0.369484 -0.433688 -0.261238 -0.248838 0.255445 0.255639 0.264389 0.225411 0.258108 0.234161 0.231721 0.245392 0.229292 0.237647 0.222413 0.241343 0.228793 0.230966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C C C C C C C C C C C C C C C -0.212802 -0.093425 -0.089824 0.386520 0.333146 0.218185 0.178912 -0.460740 -0.349152 0.471052 0.232838 -0.174115 -0.146209 0.191744 0.000150 -0.023220 -0.253357 0.420854 -0.240821 -0.147071 -0.192345 -0.032446 -0.017872 0.00000 7.53051508e-01 1.06061962e+00 -1.29192368e-01 4.28758198e+02 -2.95128211e+00 2.72825417e+02 -1.71286521e+00 3.32456655e-01 1.02557738e+02 -0.0006 -0.0005 -0.0003 2.2640 5.3769 7.4197 44.5725 54.5289 96.1658 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5698 54.5282 96.1622 110.7404 140.5032 155.8304 192.1409 224.2564 234.9848 274.1047 281.9765 329.3576 369.6151 396.7235 403.0577 414.9522 437.0152 443.9688 461.0071 502.1247 516.3803 533.3315 547.6602 566.3188 584.9690 593.4212 612.9730 648.5811 681.7535 707.5589 708.1782 727.7940 744.2056 758.2643 766.0634 778.9412 796.0059 804.9227 827.0637 835.2383 846.5009 867.5362 885.0378 886.0187 903.6962 920.7393 949.5662 957.9190 960.2256 983.8022 986.2554 990.2980 993.1839 1028.3296 1035.1680 1042.6120 1079.1101 1093.3501 1104.5214 1123.2717 1160.3864 1170.4590 1178.6214 1183.3531 1203.9497 1224.5603 1232.0574 1242.7086 1267.9904 1283.1846 1287.5802 1300.0361 1330.9353 1347.2661 1369.7449 1380.9332 1388.4902 1402.5659 1425.7581 1440.2126 1441.1244 1458.1515 1468.8656 1487.1281 1513.1315 1563.5769 1567.5306 1612.0630 1612.2614 1625.0623 1640.8659 3055.7060 3063.7146 3121.3290 3123.2417 3126.9834 3132.7606 3138.1389 3139.4115 3145.8476 3147.1121 3150.4502 3155.8786 3165.6163 3166.5073 5.0704 5.0672 5.0640 4.4744 4.4191 5.2912 4.6841 5.8331 6.0280 4.9396 5.1176 5.3403 3.7408 4.7884 3.6292 3.5954 5.0597 3.2822 5.0429 5.7931 5.3941 3.2268 3.9354 3.5219 5.0789 6.9170 4.7605 6.0490 4.7743 3.3447 5.4961 4.5073 3.6634 1.3132 2.8812 1.9403 3.7971 2.3462 3.4839 1.7285 5.4372 4.1600 1.6931 1.4950 1.8668 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