Gaussian 09 GINC-KIMIK2021 CBGUSER 000180688 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.1272609999998 0 1 AuxInfo=1/0/N:16,21,17,18,10,15,20,19,14,12,11,9,8,13,7,6,5,3,4,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,21.4/rA:43P4OOOO1O1NC3C3CCC3C3C3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s2;s8;s7;s4;s8;s4s6s9;s9;s3;s10;s11;s11;s12;s14s19;s15;s7;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13823.inp" -scrdir="/scratch/" chk=000180688.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180688 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 4 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 21 2 3 5 7 8 15 11 13 13 10 22 9 12 13 14 16 23 24 17 18 25 19 26 20 27 21 28 29 30 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.6963 1.6387 1.468 1.7285 1.3736 1.4542 1.4842 1.368 1.2189 1.4865 1.0454 1.41 1.4052 1.4756 1.4076 1.5301 1.1166 1.1176 1.5185 1.5184 1.1128 1.392 1.0934 1.3923 1.0933 1.5172 1.1084 1.1091 1.0963 1.0957 1.0984 1.0957 1.0985 1.0984 1.0959 1.0995 1.0972 1.4043 1.0918 1.0885 1.0947 1.0994 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 11 1 1 10 2 2 9 8 8 13 7 7 7 16 16 23 4 4 4 17 17 18 8 8 19 4 4 6 9 9 20 3 3 3 21 21 28 10 10 10 30 30 31 11 11 11 33 33 34 11 11 11 36 36 37 12 12 20 14 14 19 15 15 15 41 41 42 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 5 7 5 7 7 8 15 13 10 22 22 9 12 12 13 14 14 16 23 24 23 24 24 17 18 25 18 25 25 19 26 26 6 9 9 20 27 27 21 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 19 40 40 41 42 43 42 43 43 98.871 115.4726 100.8075 113.4294 109.3303 116.8516 117.2892 119.8424 118.3995 115.083 117.9012 112.659 117.6037 120.4883 121.6303 121.5267 118.2792 120.1888 114.022 106.9658 109.8905 109.6394 110.2954 105.6406 102.3233 107.738 107.1471 114.321 112.5586 111.924 118.7037 120.1461 121.1502 120.9246 110.014 129.0454 120.5031 118.8704 120.6265 109.4656 111.3994 100.926 112.5476 112.082 109.8558 110.8764 111.9823 112.5379 107.3274 106.6993 107.1081 111.3637 111.1933 111.6073 108.1105 107.8433 106.5064 111.5428 111.0102 111.7439 107.5492 107.5541 107.2177 120.6479 119.6355 119.7159 120.2061 120.0429 119.751 111.5473 110.9467 111.881 107.9366 107.683 106.6145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 7 2 5 7 2 2 3 3 5 5 1 1 1 1 1 13 13 13 11 11 1 1 1 22 22 22 2 2 12 12 2 2 9 9 8 8 14 14 8 8 13 13 7 7 7 23 23 23 24 24 24 4 4 4 18 18 18 25 25 25 4 4 4 17 17 17 25 25 25 8 8 26 26 9 9 27 27 3 3 3 28 28 28 29 29 29 12 12 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 4 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 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 2 2 2 3 3 3 7 7 7 7 7 7 8 8 15 15 15 11 11 11 13 13 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 8 8 8 15 15 15 10 22 10 22 10 22 9 12 21 28 29 17 18 25 6 9 16 23 24 16 23 24 13 14 13 14 19 26 19 26 4 6 4 6 20 27 20 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 20 39 20 39 19 40 19 40 41 42 43 41 42 43 41 42 43 14 40 14 40 -166.4089 72.251 -54.6399 33.5668 156.3891 -71.2583 174.9847 -48.1997 -81.5215 55.294 49.0117 -174.1728 113.7108 -72.2441 -88.1987 36.9233 153.4866 158.3087 -80.8619 39.7314 -0.5904 178.0834 78.6495 -159.9725 -45.7594 -60.4017 60.9763 175.1893 -8.8048 172.0306 177.2223 -1.9423 -173.0059 6.9398 0.7954 -179.2589 144.5428 -36.9222 -36.3084 142.2267 1.7803 -178.2661 -177.3959 2.5577 174.7954 54.9472 -65.7824 54.911 -64.9372 174.3332 -61.0128 179.139 58.4093 -179.4423 -58.8005 59.9724 64.3928 -174.9654 -56.1925 -64.7634 55.8784 174.6513 -172.7336 67.3407 -52.2996 -59.7498 -179.6755 60.6843 69.7233 -50.2024 -169.8427 0.5404 -179.7564 -179.4047 0.2985 -0.506 179.4887 179.5413 -0.464 -163.916 -43.539 75.3863 71.6289 -167.9941 -49.0687 -52.7953 67.5817 -173.4929 -0.6867 179.3185 179.6103 -0.3844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75972 LenC2= 13547 LenP2D= 41600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.24D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00176 0.00282 0.00321 0.00388 0.00458 0.00520 0.00556 0.00589 0.00662 0.01142 0.01744 0.02024 0.02054 0.02081 0.02091 0.02111 0.02117 0.02124 0.02144 0.02166 0.03006 0.04028 0.04076 0.05121 0.05293 0.05457 0.05557 0.05582 0.05634 0.05647 0.05670 0.05720 0.05769 0.05801 0.05811 0.05948 0.07826 0.08819 0.09352 0.09655 0.11928 0.12295 0.12944 0.13884 0.14825 0.15254 0.15713 0.15887 0.15932 0.15991 0.15997 0.15999 0.15999 0.16001 0.16003 0.16013 0.16024 0.16029 0.16038 0.16090 0.16155 0.16263 0.16981 0.17977 0.19130 0.20217 0.21385 0.22005 0.22376 0.22699 0.23203 0.23692 0.24486 0.24920 0.26023 0.26746 0.27965 0.29081 0.29519 0.30389 0.30571 0.31139 0.31625 0.31750 0.32033 0.32210 0.32550 0.32737 0.33090 0.33427 0.33750 0.33779 0.33829 0.33876 0.33911 0.33994 0.34050 0.34115 0.34150 0.34181 0.34324 0.34422 0.34477 0.34577 0.34761 0.34902 0.35315 0.36288 0.38193 0.38985 0.41233 0.41670 0.42576 0.43971 0.45656 0.46197 0.47753 0.49589 0.51116 0.63436 0.73296 0.94625 RFO step: Lambda=-5.31815972D-09. 1 2 3 0.00137550 0.00000134 0.00000000 0.00000100 0.00000028 0.00000028 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.37051 3.25993 2.99687 3.22416 2.65518 2.81963 2.85950 2.62449 2.39067 2.79063 1.95850 2.69501 2.67172 2.81580 2.68735 2.91559 2.09243 2.08956 2.89035 2.90063 2.08909 2.66434 2.06778 2.66060 2.06670 2.89201 2.09447 2.08553 2.09059 2.08865 2.08745 2.08820 2.08448 2.08652 2.08892 2.08410 2.08702 2.67645 2.06985 2.06857 2.09210 2.08503 2.08301 1.70858 2.06518 1.71257 1.92977 1.96464 2.04848 2.12822 2.11495 2.05035 2.15709 2.01832 2.10570 2.08318 2.08987 2.10573 2.12474 2.06913 2.08818 1.97555 1.88872 1.88685 1.92190 1.92561 1.86114 1.83262 1.89759 1.86336 1.99392 1.94703 1.92205 2.08998 2.07338 2.11981 2.12947 1.94896 2.20419 2.10954 2.06690 2.10662 1.94281 1.91269 1.80308 1.95045 1.94907 1.89985 1.92688 1.93665 1.93116 1.88701 1.89067 1.89006 1.91685 1.93509 1.93365 1.89306 1.89167 1.89244 1.91510 1.93690 1.93165 1.88665 1.88886 1.90347 2.10042 2.08529 2.09739 2.09014 2.09403 2.09900 1.91384 1.92814 1.93253 1.89192 1.90141 1.89527 2.94641 0.87762 -1.34229 1.14675 -2.96681 -0.63777 2.80132 -0.27136 -1.69995 1.51056 0.56991 -2.50277 2.07421 -1.16753 -1.65082 0.51569 2.53835 2.68069 -1.46164 0.61154 -0.03311 3.07464 1.87767 -2.27033 -0.26090 -1.33613 0.79905 2.80848 -0.20750 2.98556 3.03518 -0.05494 -3.01891 0.11614 0.02121 -3.12693 2.65670 -0.52050 -0.53691 2.56907 0.04886 -3.10944 -3.04237 0.08251 3.12034 1.02850 -1.06999 1.00376 -1.08808 3.09661 -1.04598 -3.13782 1.04688 -3.11579 -1.02393 1.07817 1.09006 -3.10126 -0.99916 -1.10393 0.98793 3.09004 -3.12036 1.07891 -1.03700 -1.08014 3.11913 1.00323 1.12690 -0.95701 -3.07291 0.01980 -3.13617 -3.11507 0.01215 -0.00905 3.12691 -3.13355 0.00241 -3.05741 -0.97324 1.12709 1.08078 -3.11824 -1.01790 -1.05211 1.03206 3.13239 -0.02593 3.12131 3.13014 -0.00581 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00007 0.00009 0.00007 0.00009 0.00011 -0.00030 -0.00028 -0.00029 -0.00031 -0.00029 -0.00030 -0.00026 -0.00024 -0.00025 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00015 -0.00015 -0.00014 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00006 0.00005 -0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00019 0.00020 0.00019 0.00023 0.00021 0.00020 -0.00037 -0.00013 -0.00040 -0.00016 -0.00040 -0.00015 0.00001 0.00006 -0.00016 -0.00015 -0.00015 0.00003 0.00005 0.00001 0.00010 0.00009 0.00108 0.00108 0.00109 0.00082 0.00082 0.00083 0.00000 0.00006 -0.00005 0.00001 -0.00004 -0.00004 0.00001 0.00001 -0.00010 -0.00012 -0.00016 -0.00017 -0.00003 -0.00002 0.00002 0.00004 0.00007 0.00008 0.00008 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00006 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00016 0.00013 0.00013 0.00015 0.00013 0.00013 0.00017 0.00015 0.00015 0.00000 0.00001 -0.00003 -0.00001 -0.00019 -0.00004 0.00003 -0.00002 -0.00005 0.00001 -0.00006 0.00006 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00011 0.00009 0.00006 -0.00001 0.00001 -0.00004 0.00021 -0.00009 0.00000 0.00000 0.00003 -0.00004 0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00011 0.00014 -0.00003 -0.00001 0.00006 -0.00004 0.00004 -0.00002 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00012 0.00005 0.00010 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00015 0.00020 0.00015 -0.00071 -0.00068 -0.00073 -0.00026 -0.00014 -0.00035 -0.00023 -0.00039 -0.00027 0.00000 0.00002 -0.00100 -0.00103 -0.00098 -0.00015 -0.00015 -0.00018 0.00015 0.00015 0.00228 0.00229 0.00230 0.00215 0.00217 0.00218 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00007 0.00008 0.00009 0.00010 -0.00001 -0.00001 -0.00003 -0.00003 0.00018 0.00021 0.00023 0.00009 0.00012 0.00014 0.00011 0.00013 0.00015 -0.00029 -0.00027 -0.00028 -0.00028 -0.00026 -0.00027 -0.00024 -0.00022 -0.00023 -0.00017 -0.00016 -0.00014 -0.00014 -0.00013 -0.00012 -0.00017 -0.00016 -0.00015 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00014 0.00013 0.00010 0.00016 0.00015 0.00012 0.00018 0.00016 0.00013 -0.00001 0.00000 -0.00002 -0.00001 3.37032 3.25990 2.99690 3.22414 2.65514 2.81964 2.85944 2.62455 2.39064 2.79063 1.95848 2.69500 2.67173 2.81579 2.68736 2.91557 2.09245 2.08955 2.89037 2.90063 2.08909 2.66433 2.06779 2.66058 2.06670 2.89200 2.09448 2.08554 2.09059 2.08866 2.08744 2.08820 2.08448 2.08652 2.08891 2.08411 2.08702 2.67646 2.06985 2.06857 2.09210 2.08503 2.08300 1.70847 2.06527 1.71263 1.92976 1.96465 2.04844 2.12844 2.11486 2.05035 2.15709 2.01835 2.10567 2.08321 2.08983 2.10573 2.12471 2.06911 2.08822 1.97544 1.88886 1.88682 1.92189 1.92567 1.86110 1.83266 1.89756 1.86339 1.99392 1.94702 1.92202 2.08999 2.07336 2.11982 2.12946 1.94896 2.20421 2.10955 2.06688 2.10663 1.94269 1.91273 1.80317 1.95046 1.94906 1.89983 1.92689 1.93665 1.93117 1.88698 1.89069 1.89004 1.91686 1.93510 1.93363 1.89306 1.89167 1.89244 1.91511 1.93690 1.93166 1.88664 1.88887 1.90346 2.10041 2.08529 2.09739 2.09014 2.09402 2.09900 1.91387 1.92809 1.93252 1.89192 1.90143 1.89528 2.94656 0.87782 -1.34214 1.14604 -2.96749 -0.63850 2.80106 -0.27150 -1.70030 1.51032 0.56952 -2.50304 2.07421 -1.16752 -1.65182 0.51466 2.53737 2.68054 -1.46179 0.61136 -0.03296 3.07479 1.87995 -2.26804 -0.25860 -1.33398 0.80121 2.81066 -0.20746 2.98558 3.03520 -0.05494 -3.01892 0.11612 0.02122 -3.12693 2.65677 -0.52042 -0.53682 2.56917 0.04885 -3.10946 -3.04240 0.08248 3.12052 1.02871 -1.06976 1.00385 -1.08796 3.09675 -1.04588 -3.13768 1.04703 -3.11608 -1.02420 1.07789 1.08978 -3.10153 -0.99943 -1.10417 0.98771 3.08981 -3.12053 1.07875 -1.03714 -1.08028 3.11900 1.00311 1.12673 -0.95717 -3.07306 0.01980 -3.13616 -3.11507 0.01216 -0.00903 3.12692 -3.13354 0.00242 -3.05727 -0.97311 1.12719 1.08094 -3.11809 -1.01778 -1.05194 1.03222 3.13253 -0.02594 3.12131 3.13012 -0.00581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.006036 0.001375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.299146e-09 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 1 1 1 1 2 3 4 4 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 21 2 3 5 7 8 15 11 13 13 10 22 9 12 13 14 16 23 24 17 18 25 19 26 20 27 21 28 29 30 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.7836 1.7251 1.5859 1.7062 1.4051 1.4921 1.5132 1.3888 1.2651 1.4767 1.0364 1.4261 1.4138 1.4901 1.4221 1.5429 1.1073 1.1057 1.5295 1.5349 1.1055 1.4099 1.0942 1.4079 1.0937 1.5304 1.1083 1.1036 1.1063 1.1053 1.1046 1.105 1.1031 1.1041 1.1054 1.1029 1.1044 1.4163 1.0953 1.0946 1.1071 1.1033 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 11 1 1 10 2 2 9 8 8 13 7 7 7 16 16 23 4 4 4 17 17 18 8 8 19 4 4 6 9 9 20 3 3 3 21 21 28 10 10 10 30 30 31 11 11 11 33 33 34 11 11 11 36 36 37 12 12 20 14 14 19 15 15 15 41 41 42 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 5 7 5 7 7 8 15 13 10 22 22 9 12 12 13 14 14 16 23 24 23 24 24 17 18 25 18 25 25 19 26 26 6 9 9 20 27 27 21 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 19 40 40 41 42 43 42 43 43 97.8947 118.3261 98.1231 110.5674 112.5653 117.369 121.9382 121.1775 117.4763 123.5922 115.6412 120.6479 119.3572 119.7405 120.6494 121.7385 118.5522 119.6441 113.191 108.2157 108.1088 110.1168 110.3296 106.6355 105.0014 108.7236 106.7628 114.2434 111.5565 110.1252 119.7469 118.796 121.456 122.0096 111.6674 126.2909 120.8678 118.4246 120.7006 111.3147 109.5888 103.3087 111.7525 111.6736 108.8532 110.4019 110.9618 110.6474 108.1176 108.3272 108.2925 109.8271 110.8723 110.7898 108.4644 108.3848 108.429 109.7274 110.9761 110.6753 108.0972 108.2237 109.061 120.3454 119.4781 120.1714 119.7563 119.9788 120.2641 109.6551 110.4742 110.7258 108.3992 108.9429 108.591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 7 2 5 7 2 2 3 3 5 5 1 1 1 1 1 13 13 13 11 11 1 1 1 22 22 22 2 2 12 12 2 2 9 9 8 8 14 14 8 8 13 13 7 7 7 23 23 23 24 24 24 4 4 4 18 18 18 25 25 25 4 4 4 17 17 17 25 25 25 8 8 26 26 9 9 27 27 3 3 3 28 28 28 29 29 29 12 12 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 4 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 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 2 2 2 3 3 3 7 7 7 7 7 7 8 8 15 15 15 11 11 11 13 13 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 8 8 8 15 15 15 10 22 10 22 10 22 9 12 21 28 29 17 18 25 6 9 16 23 24 16 23 24 13 14 13 14 19 26 19 26 4 6 4 6 20 27 20 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 20 39 20 39 19 40 19 40 41 42 43 41 42 43 41 42 43 14 40 14 168.8169 50.2842 -76.9074 65.7039 -169.9859 -36.5416 160.5038 -15.548 -97.3997 86.5485 32.6537 -143.3981 118.8436 -66.8948 -94.5849 29.5468 145.4366 153.5921 -83.7457 35.0386 -1.8971 176.1639 107.5828 -130.0804 -14.9482 -76.5548 45.7819 160.9142 -11.8889 171.0601 173.9029 -3.1481 -172.9709 6.6542 1.2152 -179.1597 152.2177 -29.8223 -30.7628 147.1971 2.7994 -178.158 -174.3149 4.7277 178.7821 58.9286 -61.306 57.5109 -62.3425 177.4229 -59.9304 -179.7838 59.9816 -178.5217 -58.667 61.7748 62.456 -177.6893 -57.2475 -63.2504 56.6043 177.0461 -178.7836 61.8169 -59.4154 -61.8873 178.7131 57.4808 64.5669 -54.8327 -176.065 1.1346 -179.6892 -178.4803 0.6959 -0.5185 179.1589 -179.5393 0.1381 -175.1769 -55.7627 64.5775 61.9241 -178.6617 -58.3216 -60.2816 59.1327 179.4728 -1.4858 178.8377 179.3437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.1272609999998 AuxInfo=1/0/N:16,21,17,18,10,15,20,19,14,12,11,9,8,13,7,6,5,3,4,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,21.4/rA:43P4OOOO1O1NC3C3CCC3C3C3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s2;s8;s7;s4;s8;s4s6s9;s9;s3;s10;s11;s11;s12;s14s19;s15;s7;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.696299 0.000000 1.638723 2.533808 0.000000 5.245429 3.995743 5.696032 0.000000 1.467976 2.678487 2.598729 6.476934 0.000000 3.548743 2.901493 3.831973 2.251846 4.947993 0.000000 1.728543 2.639110 2.747459 4.851409 2.726730 2.939614 0.000000 2.626956 1.373631 3.821563 3.577888 3.317619 3.066854 2.999605 0.000000 3.635214 2.381111 4.639737 2.330328 4.568088 2.434901 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9.174009 2.525011 7.806847 4.549069 6.706280 8.019362 9.781457 8.173081 9.099136 1.791627 0.000000 8.150467 6.724694 8.766169 2.669295 9.383619 4.757285 7.602899 6.227348 4.905327 8.654699 2.181136 7.243590 4.049491 4.809194 8.259016 9.256105 1.104139 2.823513 7.171100 6.059360 7.588054 6.614883 8.388791 9.512980 3.108088 8.243384 3.996764 7.745511 9.244192 10.111660 8.596522 9.727461 1.791604 1.790508 0.000000 7.741462 6.903352 8.405773 3.442166 9.051956 4.085925 6.598309 6.693735 5.490625 7.219981 2.173347 7.917392 4.174060 5.825376 7.767567 7.463317 2.844633 1.105407 8.127698 7.193101 7.616938 5.587573 6.802673 8.246461 2.543508 8.827573 5.193943 6.905014 8.619289 8.125628 6.600558 8.109203 2.674642 3.853528 3.193590 0.000000 6.283281 5.589701 7.181364 2.748598 7.478950 2.807650 5.066336 5.309421 4.189731 5.634451 2.187315 6.486592 2.978309 4.620805 6.787263 6.085999 3.524089 1.102857 6.743734 5.932751 6.859356 4.098510 5.139443 6.614299 2.498643 7.366677 4.186871 5.912423 7.696701 6.740601 5.364111 6.814894 3.852515 4.353197 3.828933 1.787624 0.000000 7.523742 6.507818 8.462364 2.725002 8.652322 4.007492 6.530119 5.946254 4.592280 7.222614 2.184678 6.978532 3.618254 4.539211 8.103249 7.817289 2.825007 1.104402 6.920129 5.821178 7.915600 5.561209 6.690749 8.127813 3.098275 7.985577 3.735735 7.345770 9.077918 8.482287 7.140804 8.526862 3.203205 3.825587 2.625513 1.790305 1.797646 0.000000 5.459541 4.602402 6.766341 6.094904 5.104024 6.233531 6.179910 3.432412 3.935743 7.040247 7.590240 2.169662 5.421674 3.436664 7.744457 8.522884 8.300838 8.075598 1.095316 2.182892 7.668869 6.223010 6.965917 6.882355 7.939330 2.520025 4.349060 7.864878 8.693312 9.199712 8.869971 8.810109 9.382174 8.156558 8.146109 9.176164 7.778884 7.907238 0.000000 6.536912 5.319579 7.890404 4.832910 6.679196 5.780996 6.738809 3.921657 3.451112 7.642041 6.259094 3.443639 4.687428 2.172711 8.509628 9.048423 6.760184 6.576642 2.183324 1.094638 8.267442 6.408481 7.312840 7.812679 6.913763 4.360107 2.513274 8.383712 9.575684 9.745739 9.115622 9.532699 7.829707 6.794315 6.338543 7.664036 6.499055 6.134163 2.518499 0.000000 4.591079 4.214424 3.447601 5.837386 5.985080 4.590956 4.963579 5.424911 5.778967 6.130296 5.954543 6.531360 5.176171 7.108383 2.169676 6.079134 6.584819 7.093211 7.731021 7.981224 1.107093 4.694424 6.897502 6.666447 5.042765 6.600326 7.592553 2.547313 2.533058 7.146525 5.814056 5.574957 6.956059 6.040991 7.528059 7.463580 6.940402 7.983581 8.618261 9.012236 0.000000 4.041272 3.704502 2.725609 6.389134 5.124937 5.192878 5.011531 4.960035 5.693663 6.237364 6.890988 5.757802 5.555052 6.966519 2.177318 6.464190 7.534269 8.066311 7.026244 7.552638 1.103349 5.006100 7.091583 6.501239 6.149378 5.585343 7.654226 3.109817 2.536342 7.515085 6.492351 5.871457 8.100193 6.908386 8.338179 8.621943 7.856452 8.828798 7.761905 8.593489 1.792802 0.000000 3.420814 2.561959 2.798248 4.610522 4.804988 3.496187 4.016870 3.686749 4.123409 5.403845 5.133308 4.775732 3.803546 5.431791 2.179697 5.802448 5.860015 6.305084 5.944119 6.218999 1.102281 3.709606 6.061892 5.878771 4.448536 4.925124 6.018846 2.538212 3.106306 6.904664 5.661175 5.497604 6.486925 5.328783 6.641731 6.912252 6.126318 7.042735 6.836430 7.255765 1.798048 1.791055 0.000000 0.3215089 0.1988043 0.1612081 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= 254 256 256 256 256 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75972 LenC2= 13339 LenP2D= 40511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.73D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 254 254 254 254 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1316.80072394384 -1316.68968746293 0.111036480909 -1317.18200560960 -0.492318146677 -1317.41633245901 -0.234326849408 -1317.46285158204 -0.046519123029 -1317.46764349548 -0.004791913444 -1317.46846712874 -0.000823633260 -1317.46873945803 -0.000272329283 -1317.46876390451 -0.000024446485 -1317.46873782633 0.000026078185 -1317.46873626257 0.000001563752 -1317.46873863755 -0.000002374977 -1317.46873873702 -0.000000099472 -1317.46873878765 -0.000000050630 -1317.46873879298 -0.000000005323 -1317.46873879315 -0.000000000173 -1317.46873879321 -0.000000000060 -1317.46873879328 -0.000000000066 -1317.46873879 18 1.313142778239e+03 -7.154459896533e+03 2.492927380856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08649634e+00 8.94908059e-01 -1.03055019e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.063146579 0.060575263 -0.052498522 0.006456485 0.009219171 0.010289295 -0.022294136 0.017620933 0.010751362 0.013504173 -0.008671364 0.007806537 -0.081753434 -0.096583678 0.030248388 -0.050643198 0.034374133 -0.025283877 -0.004824061 0.005456181 -0.009896552 0.016343979 -0.009608018 0.001163236 -0.001881484 -0.005348029 0.001584831 0.001107410 -0.014679069 -0.011995233 0.001836595 0.001785770 0.004185465 -0.008281025 0.002945080 0.003366480 0.035650326 -0.029095460 0.018504019 0.009751291 0.005957533 -0.005373426 -0.003403044 0.023585995 -0.000863121 -0.006240898 0.003645085 0.000309554 0.005326540 0.004991703 0.004961963 -0.004668189 0.001743884 -0.010162628 0.002083555 -0.012918024 0.000781543 0.005759184 -0.008974208 -0.000461022 0.006756895 -0.001292173 0.009392733 -0.002939665 -0.009385975 0.011320019 -0.002101681 0.001491387 0.005046867 0.006256059 0.005607908 0.001083761 0.004364712 -0.000709159 -0.002773848 -0.000718853 0.001866306 0.000575755 0.000209815 0.000101203 -0.000220562 -0.001938439 0.001027313 0.002232338 0.007082533 0.002165126 0.001761690 -0.003684160 -0.002033119 -0.005627531 0.005617653 0.004199708 -0.002166907 -0.000495277 -0.000556549 0.005314203 0.001327550 0.005873289 -0.001886686 -0.002431285 0.000891287 0.003109843 0.001341595 -0.003233578 -0.003543737 0.002026827 0.005838171 -0.000606348 -0.002911070 0.000524712 -0.000789073 0.004629795 -0.003413107 0.002046445 -0.000376822 -0.002284064 0.000854656 0.003330990 -0.002668530 -0.000792041 0.002382968 0.007925897 0.000187784 -0.004477261 0.001866633 0.000361687 -0.000229528 0.000174432 -0.002299338 0.096583678 0.017373229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1317.50980070518 -1317.50982185542 -0.000021150232 -1317.50991651702 -0.000094661605 -1317.50991602923 0.000000487796 -1317.50991694643 -0.000000917205 -1317.50991697960 -0.000000033175 -1317.50991706698 -0.000000087371 -1317.50991707133 -0.000000004356 -1317.50991707145 -0.000000000121 -1317.50991707146 -0.000000000006 -1317.50991707150 -0.000000000036 -1317.50991707 11 1.311664277299e+03 -7.008077667039e+03 2.420841695814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -76.500414 -18.814606 -18.793740 -18.779236 -18.774310 -18.735581 -14.001938 -10.045975 -9.984369 -9.974627 -9.950240 -9.938096 -9.933661 -9.925184 -9.924237 -9.918552 -9.916033 -9.902240 -9.901731 -9.886041 -9.881221 -6.469324 -4.686471 -4.685292 -4.684613 -1.017885 -0.971279 -0.938640 -0.929405 -0.875269 -0.818355 -0.791538 -0.738982 -0.703714 -0.691103 -0.679248 -0.671397 -0.639374 -0.609131 -0.590290 -0.567857 -0.561684 -0.547954 -0.523130 -0.511191 -0.490746 -0.478652 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74224 1.22733 0.95409 1.02707 1.02865 0.24813 1.82773 1.83184 1.82924 0.16618 0.16429 0.16597 0.52915 0.58936 0.54963 0.28917 0.18723 0.27898 1.13236 0.85937 0.93368 0.95219 1.00968 1.18311 1.22956 0.31875 0.42841 0.50051 1.13246 0.85933 0.94200 0.94931 1.20720 0.97500 1.21028 0.47025 0.25883 0.46978 1.13242 0.85925 0.95009 0.91388 1.09149 1.09721 1.22259 0.26467 0.30831 0.44193 1.13273 0.85902 0.96859 1.00483 1.11237 0.99038 1.20971 0.44023 0.37768 0.49745 1.13247 0.85925 0.96400 0.87629 1.15566 1.18077 1.05672 0.33295 0.37025 0.37677 1.15916 0.83127 0.80002 0.82153 1.03082 1.16108 0.91606 0.37654 0.49977 0.20267 1.17447 0.81385 0.77169 0.34288 0.82098 0.86909 0.82841 -0.01731 0.00819 0.12425 1.17429 0.81386 0.74908 0.47688 0.91099 0.88033 0.83516 -0.08825 -0.03398 0.16665 1.17435 0.81436 0.73424 0.60624 0.88967 0.91499 0.81275 0.15636 0.11130 0.08179 1.17452 0.81407 0.75227 0.53464 0.93642 0.71495 0.86725 0.06138 0.06690 0.03810 1.17437 0.81405 0.75513 0.54124 0.93193 0.89471 0.79636 0.15661 0.03835 0.22646 1.17461 0.81381 0.80363 0.25728 0.79166 0.88926 0.76248 0.04800 0.09010 0.14565 1.17441 0.81398 0.75612 0.56055 0.91445 0.91070 0.77756 0.16192 0.02096 0.23048 1.17446 0.81419 0.75119 0.60052 0.93925 0.67515 0.95024 0.15282 0.05683 0.12971 1.17427 0.81439 0.72887 0.66769 0.90735 0.87703 0.91746 0.19394 0.14257 0.21237 1.17423 0.81432 0.72651 0.69129 0.88033 0.92125 0.91772 0.14916 0.20244 0.20416 1.17423 0.81434 0.72739 0.68231 0.93511 0.92629 0.85684 0.23106 0.21585 0.11708 1.17445 0.81413 0.76024 0.52621 0.89341 0.93530 0.76540 -0.01429 0.14045 0.20202 1.17439 0.81417 0.75347 0.52777 0.91023 0.91476 0.78796 0.09333 0.06624 0.19874 1.17423 0.81440 0.72858 0.67273 0.90445 0.91951 0.89383 0.18279 0.18938 0.16529 0.46176 0.11259 0.51434 0.26658 0.51155 0.24634 0.51294 0.25290 0.50714 0.21226 0.51246 0.22439 0.51275 0.27339 0.51486 0.26136 0.50899 0.27700 0.51032 0.27891 0.50975 0.26611 0.50759 0.28233 0.50880 0.25401 0.50840 0.26844 0.50747 0.27490 0.50920 0.24296 0.50805 0.27052 0.51449 0.24881 0.51493 0.25012 0.50717 0.29351 0.50852 0.26061 0.50728 0.23529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.363696 -0.547616 -0.474460 -0.281823 -0.593002 -0.305121 -0.798917 0.263516 0.114968 -0.296051 0.039513 -0.329223 0.223524 -0.321126 -0.244360 -0.635948 -0.681425 -0.680493 -0.197314 -0.241063 -0.645199 0.425653 0.219080 0.242107 0.234161 0.280594 0.263154 0.213858 0.223779 0.214017 0.210767 0.224141 0.210083 0.237189 0.223163 0.217627 0.247849 0.221433 0.236698 0.234943 0.199320 0.230876 0.257434 0.00000 2.09015853e+00 1.25324038e+00 -1.10415616e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3127 3.1854 -2.8065 6.8006 -136.3849 -119.1576 -129.4083 -9.8487 3.0873 -1.8753 -8.0679 9.1593 -1.0914 -9.8487 3.0873 -1.8753 229.1647 -26.7289 55.5550 84.6007 55.6165 -26.3557 35.3109 2.2896 41.9572 -15.3207 -5615.2483 -2643.2959 -1697.2118 -213.0776 199.8659 -146.0442 186.0771 157.3176 268.5743 -1326.5626 -1158.1743 -757.9355 97.7090 -9.9077 -0.8159 0 -1317.5099171 5.218E-9 4.778E-6 -5.9983228,6.8097164,-0.8113936,-7.3222664,2.2953103,-1.3942346 C01 [X(C14H22N1O5P1)] 2.0901585 1.2532404 -1.1041562 @ 0.000017074 0.000020006 0.000005987 -0.000015316 0.000001731 -0.000004276 0.000006432 -0.000013835 -0.000001222 -0.000009916 -0.000004551 -0.000010246 -0.000009680 -0.000010204 0.000004900 0.000004183 -0.000003614 0.000001366 -0.000010307 0.000004764 0.000006061 0.000008876 0.000000771 -0.000001308 -0.000004495 -0.000003592 0.000001858 -0.000001980 -0.000005259 0.000001469 0.000002712 0.000002628 0.000004826 -0.000001177 -0.000002661 -0.000000732 0.000006756 0.000008433 -0.000000434 -0.000000838 -0.000003706 -0.000003768 0.000006550 0.000001563 0.000002448 0.000001523 0.000001016 0.000003547 0.000001063 -0.000002144 -0.000003804 0.000000836 -0.000003141 0.000001290 -0.000003139 0.000000624 -0.000001269 0.000000443 0.000000843 -0.000003649 0.000010200 -0.000000424 -0.000003176 -0.000002427 0.000008323 0.000001630 -0.000004691 -0.000002563 -0.000000946 -0.000001616 0.000003768 0.000003096 0.000001278 -0.000000992 -0.000002985 -0.000000427 0.000000573 0.000000095 -0.000001082 -0.000000998 -0.000003264 0.000001418 -0.000000591 0.000002222 0.000003394 0.000004589 0.000004131 -0.000002298 0.000003761 0.000004716 -0.000000661 0.000002617 0.000001965 0.000000936 0.000004428 0.000005282 0.000001212 -0.000001456 -0.000003136 0.000002194 -0.000002014 -0.000003303 0.000000219 -0.000001839 -0.000003992 -0.000002597 -0.000001012 -0.000003229 -0.000002914 -0.000001311 -0.000003056 -0.000002455 -0.000001135 -0.000004016 -0.000000391 -0.000000937 -0.000002582 -0.000001841 -0.000001803 -0.000003031 -0.000000099 0.000000155 0.000002859 0.000002222 -0.000001304 0.000003524 0.000000828 0.000000492 0.000004151 293.1272609999998 AuxInfo=1/0/N:16,21,17,18,10,15,20,19,14,12,11,9,8,13,7,6,5,3,4,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,21.4/rA:43P4OOOO1O1NC3C3CCC3C3C3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s2;s8;s7;s4;s8;s4s6s9;s9;s3;s10;s11;s11;s12;s14s19;s15;s7;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000180688 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H22NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.1272609999998 0 1 AuxInfo=1/0/N:16,21,17,18,10,15,20,19,14,12,11,9,8,13,7,6,5,3,4,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,21.4/rA:43P4OOOO1O1NC3C3CCC3C3C3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s2;s8;s7;s4;s8;s4s6s9;s9;s3;s10;s11;s11;s12;s14s19;s15;s7;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15230.inp" -scrdir="/scratch/" chk=000180688-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 000180688 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000045 0.117101 0.026445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.218429e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1958.0617891670 262 604 262 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.1272609999998 AuxInfo=1/0/N:16,21,17,18,10,15,20,19,14,12,11,9,8,13,7,6,5,3,4,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,21.4/rA:43P4OOOO1O1NC3C3CCC3C3C3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s2;s8;s7;s4;s8;s4s6s9;s9;s3;s10;s11;s11;s12;s14s19;s15;s7;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.783600 0.000000 1.725082 2.646199 0.000000 5.525151 4.155511 6.312565 0.000000 1.585874 2.894904 2.722701 6.723595 0.000000 3.692837 2.898514 4.463449 2.322047 5.063202 0.000000 1.706152 2.636695 2.854073 5.036540 2.813133 2.876329 0.000000 2.794077 1.405062 3.997215 3.672354 3.463744 3.049481 3.320205 0.000000 3.865243 2.443934 5.017441 2.382696 4.722178 2.460121 3.845389 1.426138 0.000000 2.807083 4.053112 3.834185 6.171028 3.340145 4.007990 1.476736 4.590798 5.058858 0.000000 6.380812 5.208280 6.972333 1.513183 7.723829 2.771001 5.633409 4.988014 3.792647 6.634623 0.000000 3.412014 2.438024 4.679335 4.825136 3.440093 4.423498 4.231448 1.413813 2.467485 5.304888 6.236688 0.000000 4.161447 2.910581 5.068381 1.388823 5.362018 1.265090 3.691150 2.547519 1.490057 4.885847 2.481488 3.839218 0.000000 5.100442 3.727262 6.349483 2.788461 5.701021 3.652761 5.077762 2.448442 1.422082 6.142040 4.260872 2.827574 2.517684 0.000000 2.804865 3.227426 1.492086 6.038239 4.110756 4.182471 3.288874 4.612244 5.309250 4.302761 6.407840 5.586898 4.959289 6.717392 0.000000 3.797292 5.079947 4.242308 6.949107 4.485904 4.666864 2.521040 5.837053 6.222684 1.542866 7.120043 6.686489 5.762287 7.396043 4.322862 0.000000 7.602631 6.245520 8.060767 2.413973 8.942938 4.160879 7.034844 5.970864 4.752679 8.113075 1.529508 7.126730 3.669270 4.978675 7.420286 8.586156 0.000000 6.944222 6.019984 7.739256 2.477287 8.192207 3.300284 5.887774 5.687243 4.439623 6.600954 1.534947 6.866946 3.200967 4.727712 7.252647 7.047924 2.573609 0.000000 4.754403 3.721486 6.080331 5.026125 4.685801 5.161188 5.351000 2.442293 2.840510 6.315242 6.515800 1.409910 4.327132 2.442863 6.931242 7.758986 7.270254 7.032135 0.000000 5.465647 4.225905 6.800292 4.185071 5.691240 4.856275 5.717359 2.827050 2.461515 6.696073 5.665477 2.451835 3.815088 1.407927 7.419535 8.085886 6.310649 6.091022 1.416317 0.000000 3.633093 3.279390 2.495682 5.608260 4.961155 4.254380 4.273677 4.560668 5.121755 5.515107 5.990524 5.571574 4.761457 6.465797 1.530384 5.679570 6.737918 7.100254 6.828066 7.211687 0.000000 2.348494 2.569809 3.341370 4.103815 3.644843 1.873911 1.036393 3.117403 3.279483 2.194359 4.610456 4.270984 2.815055 4.546416 3.421954 3.007332 6.029343 4.879338 5.280544 5.403570 4.135544 0.000000 3.564603 4.516558 4.799505 5.991229 4.008336 4.015331 2.104533 4.750236 4.983606 1.107267 6.434508 5.432723 4.797991 5.890341 5.226758 2.186689 7.947326 6.172158 6.239256 6.457214 6.315367 2.474112 0.000000 2.807152 4.312930 3.877860 6.950216 2.788836 4.869375 2.102024 4.827885 5.527632 1.105747 7.558522 5.272757 5.612625 6.542153 4.665433 2.188270 9.012349 7.570911 6.299661 6.881705 5.934460 3.031049 1.774751 0.000000 5.930840 4.902326 6.309929 2.115838 7.384502 2.407732 5.165193 4.987100 4.019838 6.182560 1.105501 6.340578 2.572478 4.801380 5.577430 6.489916 2.191812 2.178508 6.845987 6.189698 5.186797 4.146553 6.126802 7.144033 0.000000 3.202941 2.653766 4.343388 5.783481 2.841801 5.110828 4.363059 2.164851 3.448962 5.351496 7.143992 1.094224 4.708286 3.921567 5.464514 6.707221 8.058467 7.804215 2.189824 3.452120 5.556975 4.633169 5.634940 5.121816 7.135194 0.000000 5.981203 4.601773 7.182838 2.446770 6.688232 3.888172 5.746653 3.433613 2.167719 6.754916 3.782245 3.921136 2.701869 1.093651 7.390211 7.919581 4.346761 4.116479 3.439963 2.179589 7.076405 5.078950 6.396826 7.267465 4.534723 5.015018 0.000000 2.861264 3.310847 2.136271 5.541365 4.313383 3.492019 2.721935 4.576110 5.049962 3.660576 5.756599 5.701517 4.468735 6.470023 1.108349 3.546382 6.888466 6.447358 6.975929 7.308448 2.197209 2.690490 4.500103 4.247201 4.888703 5.738204 7.042111 0.000000 3.592742 4.266591 2.049979 7.095537 4.680877 5.196753 4.060294 5.662827 6.405774 4.818818 7.370207 6.557563 6.037092 7.812650 1.103614 4.558447 8.360693 8.182581 7.929740 8.482954 2.192617 4.315660 5.825592 5.087354 6.476669 6.325783 8.491126 1.799149 0.000000 4.711218 6.072775 5.210304 7.850396 5.150962 5.620316 3.468784 6.739078 7.111558 2.189602 7.987271 7.489293 6.688786 8.200363 5.366308 1.106293 9.478458 7.757239 8.496026 8.830636 6.759858 3.983999 2.516171 2.534041 7.402024 7.479187 8.701716 4.623879 5.503190 0.000000 4.258177 5.232984 4.621481 6.469390 5.217064 4.226996 2.794837 5.967914 6.127535 2.195942 6.430454 6.988927 5.416705 7.310496 4.372908 1.105265 7.881455 6.299381 8.013925 8.166789 5.583309 2.894090 2.555043 3.110365 5.749181 7.154025 7.704382 3.408302 4.667453 1.790521 0.000000 3.659759 5.078599 3.674674 7.394436 4.348359 5.073828 2.807744 6.046561 6.597758 2.191475 7.586420 6.875575 6.175940 7.862497 3.715324 1.104629 8.987378 7.702273 8.070091 8.518870 5.181952 3.405145 3.106073 2.537229 6.857135 6.764035 8.460336 3.103753 3.734321 1.792376 1.791151 0.000000 8.355233 7.104669 8.708628 3.395032 9.758473 4.830791 7.673299 6.943201 5.755167 8.670810 2.169567 8.150511 4.555130 6.039160 7.924292 8.978393 1.105028 2.849206 8.341891 7.387713 7.260684 6.648799 8.501305 9.631743 2.552258 9.059281 5.387169 7.328381 8.788638 9.837252 8.173639 9.378213 0.000000 7.459780 5.989324 7.757408 2.643358 8.810396 4.328868 7.122713 5.804130 4.725487 8.329620 2.181364 6.934226 3.777525 5.033568 7.091233 8.818947 1.103061 3.524272 7.145191 6.294668 6.214591 6.165702 8.294246 9.174008 2.525011 7.806847 4.549069 6.706280 8.019362 9.781457 8.173081 9.099136 1.791627 0.000000 8.150466 6.724694 8.766169 2.669295 9.383618 4.757285 7.602898 6.227347 4.905327 8.654698 2.181136 7.243589 4.049490 4.809194 8.259016 9.256105 1.104139 2.823513 7.171100 6.059360 7.588053 6.614882 8.388790 9.512979 3.108088 8.243384 3.996764 7.745510 9.244192 10.111660 8.596522 9.727461 1.791604 1.790507 0.000000 7.741462 6.903351 8.405773 3.442166 9.051956 4.085924 6.598308 6.693735 5.490625 7.219981 2.173347 7.917392 4.174060 5.825376 7.767567 7.463317 2.844633 1.105407 8.127698 7.193101 7.616939 5.587572 6.802672 8.246461 2.543508 8.827573 5.193943 6.905013 8.619288 8.125628 6.600558 8.109203 2.674642 3.853527 3.193590 0.000000 6.283281 5.589700 7.181364 2.748597 7.478950 2.807650 5.066336 5.309421 4.189731 5.634451 2.187315 6.486591 2.978309 4.620805 6.787263 6.085999 3.524088 1.102857 6.743734 5.932752 6.859356 4.098509 5.139443 6.614299 2.498642 7.366676 4.186871 5.912423 7.696700 6.740602 5.364112 6.814894 3.852514 4.353196 3.828933 1.787623 0.000000 7.523741 6.507818 8.462364 2.725002 8.652322 4.007491 6.530119 5.946254 4.592280 7.222614 2.184677 6.978531 3.618254 4.539211 8.103249 7.817289 2.825008 1.104401 6.920129 5.821178 7.915600 5.561209 6.690749 8.127812 3.098276 7.985576 3.735734 7.345770 9.077918 8.482287 7.140804 8.526862 3.203205 3.825587 2.625513 1.790306 1.797646 0.000000 5.459541 4.602403 6.766341 6.094905 5.104024 6.233532 6.179911 3.432413 3.935744 7.040248 7.590240 2.169662 5.421675 3.436664 7.744457 8.522884 8.300838 8.075598 1.095317 2.182892 7.668869 6.223011 6.965917 6.882355 7.939330 2.520025 4.349060 7.864878 8.693311 9.199713 8.869972 8.810109 9.382175 8.156558 8.146109 9.176164 7.778884 7.907238 0.000000 6.536912 5.319580 7.890405 4.832910 6.679196 5.780996 6.738810 3.921657 3.451113 7.642041 6.259094 3.443639 4.687428 2.172711 8.509629 9.048423 6.760184 6.576642 2.183324 1.094639 8.267442 6.408481 7.312840 7.812679 6.913763 4.360108 2.513274 8.383713 9.575684 9.745740 9.115622 9.532699 7.829707 6.794315 6.338544 7.664036 6.499055 6.134163 2.518500 0.000000 4.591078 4.214424 3.447601 5.837386 5.985079 4.590957 4.963578 5.424910 5.778966 6.130296 5.954544 6.531359 5.176171 7.108383 2.169675 6.079134 6.584819 7.093211 7.731020 7.981223 1.107093 4.694424 6.897501 6.666447 5.042765 6.600326 7.592553 2.547313 2.533057 7.146525 5.814056 5.574957 6.956059 6.040991 7.528059 7.463580 6.940401 7.983580 8.618261 9.012236 0.000000 4.041272 3.704502 2.725610 6.389134 5.124937 5.192878 5.011531 4.960035 5.693662 6.237365 6.890988 5.757802 5.555051 6.966519 2.177317 6.464190 7.534268 8.066311 7.026245 7.552638 1.103348 5.006100 7.091582 6.501239 6.149378 5.585343 7.654226 3.109817 2.536342 7.515085 6.492352 5.871458 8.100193 6.908386 8.338178 8.621942 7.856451 8.828798 7.761905 8.593489 1.792801 0.000000 3.420813 2.561958 2.798248 4.610522 4.804987 3.496188 4.016870 3.686749 4.123409 5.403845 5.133308 4.775732 3.803546 5.431791 2.179697 5.802448 5.860015 6.305085 5.944119 6.218999 1.102280 3.709607 6.061891 5.878770 4.448536 4.925123 6.018846 2.538212 3.106305 6.904664 5.661176 5.497604 6.486926 5.328783 6.641731 6.912253 6.126318 7.042735 6.836430 7.255765 1.798048 1.791054 0.000000 C14H22NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.1272609999998 AuxInfo=1/0/N:16,21,17,18,10,15,20,19,14,12,11,9,8,13,7,6,5,3,4,2,1/E:(3,4)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,21.4/rA:43P4OOOO1O1NC3C3CCC3C3C3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s2;s8;s7;s4;s8;s4s6s9;s9;s3;s10;s11;s11;s12;s14s19;s15;s7;s10;s10;s11;s12;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3215089 0.1988043 0.1612081 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= 15225 NPrTT= 75972 LenC2= 13339 LenP2D= 40511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.73D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 254 254 254 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1316.83372508312 -1316.49065401424 0.343071068877 -1317.05313006534 -0.562476051098 -1317.43940723210 -0.386277166758 -1317.49492776924 -0.055520537139 -1317.50669894685 -0.011771177611 -1317.50904683984 -0.002347892993 -1317.50952792411 -0.000481084273 -1317.50967347813 -0.000145554021 -1317.50968426976 -0.000010791629 -1317.50986902150 -0.000184751742 -1317.50986412272 0.000004898780 -1317.50987038488 -0.000006262160 -1317.50987033726 0.000000047627 -1317.50987046797 -0.000000130709 -1317.50987047970 -0.000000011736 -1317.50987048099 -0.000000001292 -1317.50987048117 -0.000000000178 -1317.50987048120 -0.000000000026 -1317.50987048120 -0.000000000003 -1317.50987048 20 1.311664464414e+03 -7.008078052945e+03 2.420841928882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630063. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.92D+02 8.94D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.40D+02 2.69D+00. 129 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.41D-01 5.82D-02. 129 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.35D-04 7.45D-04. 79 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.76D-08 1.50D-05. 6 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.86D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 8.74D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 604 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.182 -0.385 231.467 5.082 -7.439 155.140 397.598 8.136 417.664 20.000 -20.880 244.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4241.400S 2017-09-20T14:24:19.000+02:00 -76.50041 -18.81461 -18.79372 -18.77923 -18.77430 -18.73557 -14.00194 -10.04597 -9.98437 -9.97462 -9.95024 -9.93810 -9.93366 -9.92519 -9.92424 -9.91856 -9.91604 -9.90224 -9.90172 -9.88604 -9.88122 -6.46932 -4.68646 -4.68529 -4.68461 -1.01788 -0.97127 -0.93864 -0.92940 -0.87527 -0.81836 -0.79154 -0.73898 -0.70372 -0.69110 -0.67925 -0.67140 -0.63937 -0.60913 -0.59029 -0.56786 -0.56168 -0.54795 -0.52313 -0.51119 -0.49075 -0.47865 -0.45786 -0.44083 -0.43837 -0.42505 -0.42290 -0.41585 -0.41287 -0.40487 -0.39624 -0.38632 -0.38141 -0.37079 -0.36939 -0.36442 -0.36060 -0.35605 -0.34835 -0.34302 -0.33702 -0.33143 -0.32961 -0.32853 -0.32432 -0.32317 -0.30973 -0.30360 -0.30027 -0.28271 -0.27618 -0.26808 -0.25288 -0.24609 -0.24003 -0.23654 -0.23039 -0.22215 -0.20655 -0.09246 -0.05521 -0.03018 -0.01573 0.01258 0.04526 0.05358 0.06648 0.07567 0.08270 0.09275 0.09903 0.10236 0.10571 0.10830 0.11399 0.12081 0.12765 0.12965 0.13186 0.13430 0.14258 0.14631 0.15134 0.15539 0.16120 0.16470 0.16759 0.17077 0.17418 0.17784 0.18138 0.18455 0.19098 0.19338 0.19923 0.20289 0.20362 0.20769 0.21862 0.22200 0.23754 0.24473 0.25311 0.25478 0.25978 0.26347 0.26475 0.27067 0.27376 0.27898 0.28283 0.29287 0.30294 0.30739 0.30801 0.31814 0.32345 0.33033 0.33342 0.33648 0.34101 0.35469 0.35788 0.35990 0.36292 0.37039 0.37161 0.38384 0.38959 0.39473 0.40060 0.41127 0.41480 0.42419 0.43150 0.44453 0.45092 0.46130 0.46290 0.47722 0.49280 0.50858 0.52056 0.53187 0.55837 0.56254 0.57893 0.60507 0.60623 0.61050 0.62931 0.65361 0.67030 0.68423 0.68907 0.70535 0.71964 0.73693 0.75266 0.77027 0.80080 0.81417 0.82287 0.83698 0.83760 0.85328 0.88041 0.88144 0.88949 0.90641 0.91422 0.92502 0.93935 0.94467 0.94652 0.96118 0.98025 0.98548 0.99277 1.00439 1.01065 1.02451 1.04531 1.05102 1.06026 1.06991 1.07896 1.08088 1.08915 1.09393 1.10370 1.11130 1.12332 1.13497 1.14310 1.16489 1.19871 1.20342 1.22329 1.23583 1.24867 1.26188 1.29762 1.31054 1.38726 1.39032 1.45682 1.58690 1.61178 1.68931 1.74911 1.78974 4.67539 4.70442 4.75713 6.26877 22.25839 22.46925 22.48844 22.49186 22.50801 22.56361 22.57198 22.61303 22.61854 22.62718 22.63365 22.65765 22.67367 22.76341 31.49074 41.48165 41.50048 41.51926 41.54596 41.57424 166.63085 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.363937 -0.547674 -0.474512 -0.281829 -0.592992 -0.305144 -0.799020 0.263451 0.114911 -0.296152 0.039437 -0.329245 0.223618 -0.321086 -0.244326 -0.635891 -0.681346 -0.680496 -0.197267 -0.241035 -0.645089 0.425652 0.219085 0.242124 0.234192 0.280606 0.263123 0.213829 0.223772 0.214014 0.210761 0.224125 0.210063 0.237159 0.223131 0.217625 0.247862 0.221435 0.236689 0.234946 0.199303 0.230856 0.257399 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 P O O O O O N C C C C C C C C C C C C C C 1.363937 -0.547674 -0.474512 -0.281829 -0.592992 -0.305144 -0.373368 0.263451 0.114911 0.165057 0.273628 -0.048639 0.223618 -0.057963 0.193275 0.013009 -0.010994 0.006426 0.039422 -0.006089 0.042469 0.00000 -2.30840835e+00 -1.26176825e+00 -4.87365785e-01 2.27182338e+02 -3.84915347e-01 2.31467112e+02 5.08156333e+00 -7.43907891e+00 1.55140280e+02 -20.5867 -9.5779 -5.0555 -0.0017 -0.0016 -0.0010 3.6199 17.0402 24.9934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.9240 16.4962 24.9151 32.6090 44.5140 51.5538 58.3059 74.5326 82.7089 96.3796 109.6721 124.2935 157.1759 170.2822 180.9864 187.0671 188.0347 215.9200 227.0863 237.6398 247.5922 263.4651 283.8776 316.5670 355.5771 366.5743 387.1532 392.7982 406.0133 415.9579 427.6931 441.6657 458.9632 497.6483 526.3379 562.8434 603.1453 631.2883 656.2508 684.8395 738.9018 758.1346 768.1334 771.6859 785.6601 794.4756 803.1020 813.7953 850.2439 871.3813 882.1362 901.5770 925.2874 928.1247 941.4336 963.6139 992.6366 1013.8605 1033.6822 1047.9888 1051.9812 1083.3669 1094.6218 1098.6459 1124.3095 1127.3738 1143.3862 1147.1358 1156.8211 1174.0832 1181.9599 1203.0157 1242.7795 1266.4324 1270.3611 1283.7818 1324.4893 1336.9875 1347.0243 1348.9769 1379.4899 1380.2244 1382.8688 1387.7424 1397.8548 1426.6585 1448.9340 1455.3823 1456.5612 1464.7937 1467.8588 1470.0842 1471.1294 1471.9342 1472.3880 1483.6395 1486.4606 1487.1306 1568.5264 1586.3994 1608.0550 2978.4289 2986.1043 2989.3213 2990.2394 2991.3113 2994.4432 3032.8844 3047.5447 3067.4795 3077.7796 3085.2430 3085.4552 3089.0962 3094.5599 3100.4768 3105.3841 3114.7062 3139.3676 3155.7770 3171.2385 3179.0465 3309.8434 2.5272 4.3463 3.0527 2.6908 3.7571 3.1907 3.6761 3.6894 4.8135 4.9940 4.6377 3.8973 2.4122 4.5760 3.0894 2.8886 1.1389 2.0017 1.2135 1.6064 1.8503 3.4278 5.0109 7.4073 3.2750 5.7441 4.3392 3.4596 5.3270 3.5903 3.5686 4.1241 3.1938 5.1189 4.5342 4.8497 6.7166 6.3833 6.2442 5.0868 1.9128 2.7804 1.7034 1.4678 2.4735 5.3149 1.1263 1.6083 6.1957 3.2993 1.4773 2.7566 1.2262 2.4221 1.3500 1.3854 1.3394 3.0329 3.0627 3.6306 6.3148 2.3386 2.1510 1.7184 2.8579 2.1908 1.6757 1.6200 2.0638 1.0756 1.9550 3.3336 3.0109 1.1200 1.4671 1.1163 1.5338 1.3676 1.2275 1.2548 2.4365 2.0785 1.2253 1.2296 1.2315 2.2205 1.1887 1.0508 1.0532 1.0521 1.0953 1.5343 1.1091 1.3257 1.0468 1.0729 1.0514 1.0589 7.2851 7.9869 6.8835 1.0352 1.0487 1.0627 1.0357 1.0504 1.0360 1.0866 1.1013 1.1021 1.0990 1.0965 1.0993 1.1021 1.0987 1.1008 1.1005 1.1022 1.0864 1.0911 1.0948 1.0998 1.0813 0.0006 0.0007 0.0011 0.0017 0.0044 0.0050 0.0074 0.0121 0.0194 0.0273 0.0329 0.0355 0.0351 0.0782 0.0596 0.0596 0.0237 0.0550 0.0369 0.0535 0.0668 0.1402 0.2379 0.4374 0.2440 0.4548 0.3832 0.3145 0.5174 0.3660 0.3846 0.4740 0.3964 0.7469 0.7401 0.9052 1.4396 1.4988 1.5844 1.4056 0.6153 0.9416 0.5922 0.5150 0.8996 1.9765 0.4280 0.6275 2.6389 1.4760 0.6773 1.3202 0.6185 1.2293 0.7049 0.7579 0.7776 1.8368 1.9281 2.3493 4.1174 1.6172 1.5185 1.2220 2.1285 1.6406 1.2907 1.2561 1.6273 0.8736 1.6092 2.8425 2.7399 1.0584 1.3949 1.0839 1.5854 1.4404 1.3123 1.3453 2.7318 2.3330 1.3806 1.3952 1.4177 2.6628 1.4703 1.3114 1.3165 1.3301 1.3904 1.9537 1.4143 1.6923 1.3370 1.3915 1.3687 1.3797 10.5602 11.8427 10.4873 5.4107 5.5096 5.5951 5.4562 5.5375 5.4734 5.8887 6.0265 6.1096 6.1335 6.1495 6.1662 6.1964 6.1991 6.2346 6.2527 6.3000 6.3086 6.4024 6.4872 6.5489 6.9792 1.2004 1.1918 0.1310 0.1378 0.4143 1.1361 3.0553 2.0459 0.8090 0.1465 4.8891 2.0742 1.1332 2.1958 6.5168 0.6759 0.2602 2.3342 1.0720 1.8469 5.8887 9.9552 12.4670 17.5417 0.6676 5.2838 19.6682 5.6224 8.0518 11.3750 11.2217 5.8453 2.8108 53.3405 2.7047 4.7439 21.7321 101.7041 41.7265 20.9186 86.3637 20.0851 119.9447 113.4071 16.7821 62.0661 5.9291 15.4181 126.0050 140.1398 2.9480 19.4451 2.4653 32.2840 0.0942 2.4590 1.4161 106.8921 101.6676 289.8209 42.0547 24.1419 12.6327 108.1246 123.1233 50.4726 21.7884 22.8280 11.7227 9.2381 37.3858 103.8298 371.2146 0.1409 19.6374 10.2152 13.2326 3.6076 8.1076 8.3883 18.9065 20.2955 25.7354 26.2575 17.7057 19.9588 95.4942 6.0997 4.5801 2.9125 34.3148 56.4923 16.3341 43.7530 7.3082 11.7493 10.7238 15.8578 57.9054 115.9701 172.8746 24.7421 27.4133 35.3256 16.1435 33.1603 23.7852 4.7616 2.1575 14.8206 51.8907 25.6105 6.8987 41.8291 50.9964 14.7189 33.8964 30.3171 3.2814 14.5927 3.9957 11.9114 463.5605 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.02 0.01 -0.02 -0.01 -0.02 -0.06 -0.04 0.01 -0.02 -0.01 0.03 -0.02 0.01 0.00 -0.01 -0.03 -0.01 0.03 -0.04 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 -0.04 0.00 -0.01 -0.03 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.00 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