Gaussian 09 GINC-KIMIK2023 CBGUSER 000059318 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.23809999999986 0 1 AuxInfo=1/0/N:15,16,23,21,22,20,19,13,17,18,14,12,11,10,6,3,5,8,9,7,4,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:47NNCC3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s7;s4;s7;s9;s10s12;s9;s2;s2;s8;s8;s11;s14s19;s17;s18;s21s22;s3;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9734.inp" -scrdir="/scratch/" chk=000059318.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 000059318 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 3 4 5 6 15 16 6 24 25 7 10 8 26 27 28 29 9 11 17 18 12 14 13 30 19 31 13 32 33 20 34 35 36 37 38 39 40 21 41 22 42 20 43 44 23 45 23 46 47 1.4465 1.4164 1.4464 1.4575 1.4641 1.4642 1.5233 1.0921 1.0933 1.4044 1.395 1.5034 1.0985 1.0975 1.0987 1.0977 1.4152 1.4043 1.389 1.389 1.4044 1.4044 1.3917 1.0871 1.3952 1.0847 1.3952 1.0881 1.0861 1.3951 1.088 1.0958 1.0961 1.0957 1.097 1.0962 1.0943 1.3948 1.0861 1.3949 1.0863 1.3917 1.0861 1.0861 1.3947 1.086 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 4 6 6 15 1 1 1 6 6 24 1 1 7 1 1 1 8 8 26 2 2 2 3 3 28 4 4 9 5 5 17 7 7 12 4 4 13 7 7 19 9 9 13 10 10 12 9 9 20 2 2 2 35 35 36 2 2 2 38 38 39 8 8 21 8 8 22 11 11 20 14 14 19 17 17 23 18 18 23 21 21 22 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 5 5 15 16 16 6 24 25 24 25 25 7 10 10 8 26 27 26 27 27 3 28 29 28 29 29 9 11 11 17 18 18 12 14 14 13 30 30 19 31 31 13 32 32 12 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 22 42 42 20 43 43 19 44 44 23 45 45 23 46 46 22 47 47 120.2138 119.5611 120.2221 110.6372 110.6446 110.2592 109.6323 114.1897 108.1577 107.2877 111.4788 106.095 121.5889 117.7303 120.6808 110.5299 110.3485 112.2975 109.496 109.6569 104.3235 110.381 111.3465 109.1303 110.0616 109.1349 106.6907 119.276 121.4529 119.2711 119.5666 119.5792 120.8542 119.2736 119.285 121.4414 120.0497 121.1625 118.7819 120.6812 123.3158 115.7468 120.6785 120.5384 118.7831 120.0413 120.0224 119.9359 120.6691 120.5439 118.7869 110.5701 112.1556 110.6191 108.3664 106.5191 108.4109 110.3089 112.5438 111.9677 107.5213 104.6799 109.4358 119.575 121.2255 119.1985 119.566 121.0884 119.3455 120.0411 119.9961 119.9494 120.0525 119.9472 119.9995 119.997 120.002 120.001 120.0003 120.0011 119.9986 120.0075 119.9983 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 4 4 4 5 5 5 3 3 5 5 3 3 3 4 4 4 15 15 15 16 16 16 6 6 6 16 16 16 6 6 6 15 15 15 1 1 1 24 24 24 25 25 25 1 1 10 10 1 1 7 7 1 1 26 26 27 27 4 4 11 11 4 4 9 9 5 5 18 18 5 5 17 17 7 7 14 14 7 7 12 12 4 4 30 30 7 7 31 31 9 9 32 32 9 9 34 34 8 8 41 41 8 8 42 42 11 11 43 43 17 17 45 45 18 18 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 18 18 18 18 12 12 12 12 14 14 14 14 13 13 13 13 19 19 19 19 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 6 24 25 6 24 25 7 10 7 10 8 26 27 8 26 27 3 28 29 3 28 29 35 36 37 35 36 37 38 39 40 38 39 40 2 28 29 2 28 29 2 28 29 9 11 9 11 13 30 13 30 17 18 17 18 17 18 12 14 12 14 19 31 19 31 21 41 21 41 22 42 22 42 13 32 13 32 20 34 20 34 12 33 12 33 20 43 20 43 10 33 10 33 19 44 19 44 23 45 23 45 23 46 23 46 14 44 14 44 22 47 22 47 21 47 21 47 -81.3231 39.0827 156.9332 98.0411 -141.5531 -23.7026 -60.6608 119.3565 119.9792 -60.0035 92.1315 -29.1323 -145.0625 -88.5043 150.2318 34.3017 -178.3686 59.0777 -58.4351 59.1316 -63.4221 179.065 58.8589 -62.2182 176.6134 -178.4167 60.5063 -60.6622 170.4659 50.3862 -73.3885 47.7457 -72.3339 163.8913 178.8375 -57.859 58.9068 54.3203 177.6238 -65.6104 -61.4318 61.8717 178.6375 -179.9827 0.0146 -0.0005 179.9967 179.9864 -0.9071 0.0036 179.1101 -89.9732 89.9947 31.7945 -148.2375 145.695 -34.337 -0.0022 -179.9998 -179.9995 0.0029 -179.9951 -6.0603 0.0022 173.9369 179.9953 -0.3635 0.0278 179.669 -179.9807 0.0447 -0.0132 -179.9878 0.0018 -179.9457 179.9994 0.0519 -0.005 -179.9229 179.9975 0.0795 -0.0039 179.7902 -179.1316 0.6626 -0.0053 178.6602 -174.3796 4.2858 0.0012 -179.7931 179.9496 0.1553 0.0019 -179.6809 179.9213 0.2385 -0.0295 179.9156 -179.6781 0.2671 0.0003 179.9868 179.9754 -0.0382 0.0032 179.6859 -178.6629 1.0198 0.017 179.998 -179.9282 0.0528 -0.0023 -179.9833 -179.9888 0.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15502 LenP2D= 48633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.76D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00219 0.00389 0.00512 0.00746 0.00852 0.00976 0.01546 0.01609 0.01706 0.01985 0.02004 0.02037 0.02052 0.02081 0.02095 0.02098 0.02124 0.02149 0.02157 0.02158 0.02158 0.02164 0.02169 0.02171 0.02173 0.02183 0.02192 0.02199 0.02214 0.02227 0.02295 0.02430 0.03284 0.04462 0.04653 0.05176 0.05627 0.05668 0.06734 0.07063 0.07109 0.07482 0.07519 0.09384 0.09887 0.10050 0.12821 0.13034 0.13707 0.14674 0.15777 0.15983 0.15992 0.15995 0.15996 0.15998 0.15998 0.16000 0.16000 0.16005 0.16011 0.16022 0.16044 0.16074 0.16117 0.16118 0.16253 0.17946 0.18891 0.21203 0.21921 0.21993 0.22012 0.22047 0.22290 0.22584 0.23186 0.23525 0.23600 0.24549 0.24743 0.25119 0.25718 0.26760 0.30352 0.31616 0.32684 0.33626 0.33973 0.33994 0.34024 0.34051 0.34110 0.34139 0.34169 0.34208 0.34404 0.34663 0.34740 0.35042 0.35049 0.35247 0.35260 0.35262 0.35265 0.35269 0.35277 0.35278 0.35316 0.35359 0.35568 0.36233 0.36652 0.38202 0.38532 0.39069 0.41375 0.41790 0.42251 0.42859 0.43232 0.43739 0.44022 0.45090 0.45703 0.45862 0.46148 0.46411 0.46519 0.46636 0.46946 0.47272 0.48202 0.51463 RFO step: Lambda=-3.13972504D-08. 1 2 0.00122411 0.00000067 0.00000039 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.81718 2.70218 2.80213 2.80003 2.79108 2.79183 2.93530 2.08057 2.08734 2.74815 2.66103 2.88641 2.10625 2.09144 2.11820 2.08972 2.74023 2.70999 2.67546 2.68059 2.71122 2.71221 2.69649 2.06892 2.64099 2.06765 2.63639 2.07126 2.07102 2.63844 2.07269 2.08660 2.11735 2.08883 2.08769 2.11878 2.08431 2.67392 2.07412 2.66723 2.07166 2.70214 2.07052 2.07056 2.67045 2.07113 2.67603 2.07125 2.07090 2.05372 2.00711 2.05421 1.97142 1.97313 1.94842 1.98440 1.91712 1.88309 1.87450 1.92873 1.87313 2.08594 2.12350 2.07325 1.95976 1.97231 1.86410 1.89793 1.90431 1.86169 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0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00021 0.00010 0.00006 0.00007 -0.00003 -0.00007 0.00014 -0.00002 -0.00004 0.00005 -0.00008 -0.00006 -0.00007 -0.00003 0.00010 0.00004 0.00007 0.00004 -0.00012 0.00004 -0.00008 -0.00007 0.00001 -0.00004 0.00003 0.00006 0.00002 -0.00003 -0.00001 0.00004 -0.00010 0.00011 -0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00002 0.00003 -0.00004 -0.00010 0.00014 0.00005 -0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00004 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00007 0.00021 0.00011 0.00001 0.00016 0.00005 -0.00043 -0.00053 -0.00039 -0.00049 0.00074 0.00081 0.00084 0.00059 0.00066 0.00069 0.00049 0.00050 0.00050 0.00054 0.00055 0.00055 -0.00056 -0.00059 -0.00059 -0.00059 -0.00062 -0.00062 -0.00008 -0.00005 -0.00012 -0.00010 -0.00007 -0.00013 -0.00002 -0.00004 0.00003 -0.00012 -0.00015 -0.00007 -0.00004 -0.00006 0.00001 0.00012 0.00021 0.00022 0.00030 -0.00006 0.00010 -0.00015 0.00000 -0.00161 -0.00150 -0.00157 -0.00147 -0.00171 -0.00160 -0.00012 -0.00009 -0.00020 -0.00017 0.00007 0.00016 0.00015 0.00024 0.00004 0.00005 -0.00006 -0.00005 -0.00002 -0.00003 0.00008 0.00007 -0.00006 0.00004 -0.00009 0.00001 0.00006 0.00002 0.00009 0.00005 -0.00002 0.00003 -0.00017 -0.00012 -0.00003 -0.00005 -0.00011 -0.00013 0.00013 0.00007 0.00002 -0.00003 0.00006 -0.00002 0.00011 0.00002 0.00000 0.00005 -0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00000 -0.00008 0.00000 -0.00006 0.00002 0.00004 0.00006 0.00000 0.00001 -0.00003 -0.00004 -0.00005 -0.00007 2.81718 2.70239 2.80204 2.80004 2.79108 2.79186 2.93528 2.08058 2.08735 2.74808 2.66096 2.88647 2.10627 2.09142 2.11817 2.08970 2.74022 2.71000 2.67549 2.68056 2.71122 2.71219 2.69653 2.06893 2.64097 2.06764 2.63637 2.07126 2.07101 2.63843 2.07269 2.08658 2.11733 2.08883 2.08769 2.11877 2.08431 2.67388 2.07412 2.66724 2.07165 2.70213 2.07051 2.07055 2.67046 2.07113 2.67600 2.07125 2.07089 2.05351 2.00721 2.05426 1.97149 1.97310 1.94836 1.98454 1.91710 1.88305 1.87455 1.92865 1.87307 2.08587 2.12347 2.07336 1.95980 1.97238 1.86414 1.89782 1.90435 1.86162 1.94059 1.94640 1.89178 1.92724 1.88827 1.86674 2.07911 2.13684 2.06618 2.10658 2.10108 2.07510 2.09105 2.07748 2.11406 2.11839 2.09066 2.07323 2.11503 2.07130 2.09600 2.09382 2.08000 2.10922 2.10650 2.07779 2.09839 2.11395 2.06843 2.10068 1.91605 1.98129 1.91193 1.88677 1.88416 1.88093 1.91283 1.96974 1.93009 1.88585 1.88092 1.88173 2.10664 2.08541 2.09114 2.10457 2.07251 2.10606 2.09989 2.09423 2.08897 2.09112 2.10021 2.09154 2.09502 2.09287 2.09529 2.09764 2.09263 2.09291 2.08739 2.09783 2.09796 -1.29244 0.80858 2.84507 1.24596 -2.93621 -0.89972 -1.14365 2.03192 2.61748 -0.49013 1.07246 -1.08218 -3.12389 -2.67261 1.45594 -0.58577 -2.69016 1.43370 -0.61676 1.35939 -0.79994 -2.85040 0.97838 -1.13538 3.04449 -3.05831 1.11111 -0.99220 -3.02848 1.15217 -0.95730 1.00907 -1.09348 3.08024 -3.08525 -0.91504 1.12244 1.07311 -3.03987 -1.00239 -0.96478 1.20543 -3.04027 3.07851 -0.11349 -0.09609 2.99510 -3.12039 -0.02518 0.05494 -3.13303 -2.31205 0.86128 -0.11623 3.05710 1.90792 -1.20194 0.06448 -3.11354 -3.02876 0.07641 3.13215 -0.05406 -0.05950 3.03748 -3.10439 0.03698 0.00593 -3.13589 3.10665 -0.04549 -0.00377 3.12727 0.01044 3.13407 -3.09394 0.02969 -0.03617 3.12195 3.06850 -0.05657 0.02078 3.12817 -3.07489 0.03250 0.00058 3.12787 -3.09578 0.03152 -0.05382 3.12238 3.10604 -0.00095 -0.02331 -3.13786 3.10145 -0.01310 -0.00399 -3.14126 3.13783 0.00056 -0.00034 -3.13901 -3.13117 0.01335 0.04180 -3.12670 -3.08554 0.02915 -0.00020 -3.13996 3.13706 -0.00270 0.00235 -3.14108 3.14101 -0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.007303 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.604237e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 3 4 5 6 15 16 6 24 25 7 10 8 26 27 28 29 9 11 17 18 12 14 13 30 19 31 13 32 33 20 34 35 36 37 38 39 40 21 41 22 42 20 43 44 23 45 23 46 47 1.4908 1.4299 1.4828 1.4817 1.477 1.4774 1.5533 1.101 1.1046 1.4543 1.4082 1.5274 1.1146 1.1067 1.1209 1.1058 1.4501 1.4341 1.4158 1.4185 1.4347 1.4352 1.4269 1.0948 1.3976 1.0942 1.3951 1.0961 1.0959 1.3962 1.0968 1.1042 1.1205 1.1054 1.1048 1.1212 1.103 1.415 1.0976 1.4114 1.0963 1.4299 1.0957 1.0957 1.4131 1.096 1.4161 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 4 6 6 15 1 1 1 6 6 24 1 1 7 1 1 1 8 8 26 2 2 2 3 3 28 4 4 9 5 5 17 7 7 12 4 4 13 7 7 19 9 9 13 10 10 12 9 9 20 2 2 2 35 35 36 2 2 2 38 38 39 8 8 21 8 8 22 11 11 20 14 14 19 17 17 23 18 18 23 21 21 22 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 5 5 15 16 16 6 24 25 24 25 25 7 10 10 8 26 27 26 27 27 3 28 29 28 29 29 9 11 11 17 18 18 12 14 14 13 30 30 19 31 31 13 32 32 12 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 22 42 42 20 43 43 19 44 44 23 45 45 23 46 46 22 47 47 117.6695 114.9988 117.6974 112.954 113.0522 111.6365 113.6978 109.8428 107.8934 107.4008 110.5084 107.3222 119.5155 121.6677 118.7886 112.2858 113.005 106.8053 108.7436 109.1092 106.6672 111.1921 111.5202 108.3931 110.421 108.1866 106.9557 119.1261 122.432 118.3807 120.7038 120.3768 118.8951 119.8096 119.0312 121.1254 121.3776 119.7845 118.7855 121.1843 118.6823 120.0838 119.9645 119.1764 120.8509 120.695 119.0475 120.2283 121.1224 118.5101 120.3607 109.7823 113.5187 109.5487 108.1026 107.9541 107.7684 109.5982 112.8593 110.5835 108.0513 107.7712 107.8127 120.7007 119.4861 119.8132 120.5828 118.7472 120.6671 120.315 119.9886 119.6914 119.8099 120.3336 119.8383 120.0357 119.9114 120.0524 120.1853 119.8998 119.9147 119.5994 120.1975 120.203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 4 4 4 5 5 5 3 3 5 5 3 3 3 4 4 4 15 15 15 16 16 16 6 6 6 16 16 16 6 6 6 15 15 15 1 1 1 24 24 24 25 25 25 1 1 10 10 1 1 7 7 1 1 26 26 27 27 4 4 11 11 4 4 9 9 5 5 18 18 5 5 17 17 7 7 14 14 7 7 12 12 4 4 30 30 7 7 31 31 9 9 32 32 9 9 34 34 8 8 41 41 8 8 42 42 11 11 43 43 17 17 45 45 18 18 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 18 18 18 18 12 12 12 12 14 14 14 14 13 13 13 13 19 19 19 19 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 6 24 25 6 24 25 7 10 7 10 8 26 27 8 26 27 3 28 29 3 28 29 35 36 37 35 36 37 38 39 40 38 39 40 2 28 29 2 28 29 2 28 29 9 11 9 11 13 30 13 30 17 18 17 18 17 18 12 14 12 14 19 31 19 31 21 41 21 41 22 42 22 42 13 32 13 32 20 34 20 34 12 33 12 33 20 43 20 43 10 33 10 33 19 44 19 44 23 45 23 45 23 46 23 46 14 44 14 44 22 47 22 47 21 47 21 -74.0552 46.316 163.0044 71.3872 -168.2416 -51.5532 -65.5018 116.4509 149.9927 -28.0546 61.4045 -62.0509 -179.0338 -153.1631 83.3814 -33.6015 -154.1627 82.1163 -35.3664 77.8561 -45.8649 -163.3477 56.0889 -65.019 174.47 -175.1943 63.6978 -56.8131 -173.5145 66.0172 -54.8428 57.8207 -62.6475 176.4925 -176.7704 -52.4256 64.3095 61.4918 -174.1634 -57.4284 -55.2754 69.0694 -174.1955 176.3785 -6.5147 -5.5178 171.589 -178.7822 -1.4483 3.1567 -179.5094 -132.3785 49.4339 -6.5695 175.2429 109.4134 -68.7742 3.701 -178.3879 -173.5235 4.3876 179.4547 -3.1062 -3.4179 174.0211 -177.8704 2.116 0.3437 -179.67 177.9995 -2.6047 -0.2206 179.1752 0.6015 179.5666 -177.2649 1.7002 -2.0763 178.8731 175.8064 -3.2441 1.1916 179.229 -176.1683 1.8691 0.0349 179.2169 -177.3685 1.8134 -3.0908 178.895 177.9617 -0.0525 -1.3394 -179.7853 177.6937 -0.7522 -0.2288 -179.9836 179.7849 0.0301 -0.0174 -179.851 -179.4016 0.7648 2.3998 -179.1466 -176.7846 1.669 -0.014 -179.9101 179.7405 -0.1556 0.136 -179.9679 179.9696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:15,16,23,21,22,20,19,13,17,18,14,12,11,10,6,3,5,8,9,7,4,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:47NNCC3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s7;s4;s7;s9;s10s12;s9;s2;s2;s8;s8;s11;s14s19;s17;s18;s21s22;s3;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711980 0.000000 1.446455 2.447617 0.000000 1.416366 4.477665 2.481988 0.000000 1.446363 4.617968 2.499695 2.482010 0.000000 2.427566 1.457464 1.523252 3.187606 3.359268 0.000000 2.462144 5.069898 3.133996 1.404356 3.575148 4.029657 0.000000 2.424345 5.607021 3.304274 3.256945 1.503429 4.520895 3.901619 0.000000 3.743620 6.160043 4.461376 2.432900 4.766665 5.139065 1.415249 5.092562 0.000000 2.406461 5.140813 3.521872 1.395047 3.057355 3.756348 2.432631 4.064858 2.808482 0.000000 2.879061 5.036523 3.096458 2.449996 3.955452 4.281687 1.404323 3.915443 2.432810 3.723680 0.000000 4.204352 6.646248 5.101644 2.788753 5.074046 5.495832 2.432950 5.631614 1.404449 2.414026 3.712072 0.000000 3.689383 6.202136 4.724206 2.414020 4.372835 4.910462 2.808536 5.201643 2.432792 1.391725 4.212787 1.395171 0.000000 4.894948 7.034978 5.427310 3.712193 5.935688 6.194943 2.433052 6.036503 1.404404 4.212816 2.788850 2.450011 3.723838 0.000000 4.829535 1.464144 3.754684 5.449863 5.671246 2.402526 6.130826 6.826444 7.059177 5.820834 6.283228 7.336833 6.776640 7.975480 0.000000 4.189501 1.464171 2.859986 5.260512 4.768636 2.402655 5.867336 5.531955 7.110193 6.061883 5.604867 7.710738 7.253100 7.949750 2.402529 0.000000 3.249863 5.677746 3.600934 4.306861 2.500134 4.880900 4.794916 1.389048 6.086359 5.280323 4.436697 6.800003 6.457672 6.883078 6.980176 5.262136 0.000000 3.250193 6.766008 4.364091 3.555260 2.500267 5.596307 3.949224 1.389017 4.865250 4.198459 4.074937 5.343281 5.056465 5.702370 7.972427 6.826521 2.416162 0.000000 4.274210 6.081793 4.383120 3.723835 5.308912 5.508148 2.432741 5.089510 2.808428 4.865315 1.395201 4.212806 5.060526 2.414102 7.300754 6.646654 5.489737 5.049964 0.000000 5.107703 7.001857 5.396809 4.212784 6.161013 6.351492 2.808500 6.036258 2.432579 5.060381 2.414049 3.723706 4.865315 1.395102 8.083379 7.748440 6.629947 5.782922 1.391725 0.000000 4.475329 6.897313 4.822182 5.350738 3.781915 6.186274 5.586681 2.405739 6.780877 6.363561 5.034559 7.598292 7.417539 7.379158 8.250502 6.398280 1.394839 2.789929 5.828818 6.964148 0.000000 4.475439 7.817451 5.415733 4.766544 3.781956 6.764887 4.879976 2.405629 5.710088 5.499044 4.718581 6.327968 6.235818 6.292014 9.105226 7.736079 2.789740 1.394869 5.416340 6.162949 2.416046 0.000000 4.976061 7.874524 5.606538 5.542062 4.281160 7.016988 5.623239 2.777731 6.615080 6.455432 5.160933 7.391494 7.321931 7.110299 9.228165 7.550751 2.415816 2.416065 5.794195 6.746112 1.394746 1.394958 0.000000 2.139990 2.615313 1.092122 2.718919 3.367143 2.121735 2.860571 3.900416 4.137390 3.918150 2.488080 4.999940 4.913140 4.878364 3.977740 3.134236 4.102727 4.800416 3.600839 4.663942 5.136347 5.708868 5.853138 0.000000 2.067155 2.735450 1.093284 3.341634 2.553858 2.176033 3.957955 3.066233 5.347710 4.399428 3.674556 6.053951 5.663294 6.243997 4.101763 2.545004 2.957772 4.312603 4.898446 6.059040 4.168220 5.217511 5.158417 1.746433 0.000000 2.098472 4.300908 2.615615 3.347380 1.098485 3.186925 4.490217 2.137595 5.725955 3.833918 4.770339 6.006779 5.207060 6.901738 5.267065 4.226144 2.633547 3.345172 6.135052 7.074792 4.001282 4.501629 4.761718 3.637464 2.377531 0.000000 2.121573 5.328395 3.368471 2.666455 1.097513 3.957593 3.885123 2.138910 4.845088 2.727375 4.564382 4.860448 3.959774 6.111360 6.209065 5.618475 3.336822 2.647705 5.890025 6.552320 4.496329 4.011628 4.764021 4.232318 3.582124 1.734280 0.000000 2.668074 2.120606 2.162285 3.570028 3.156852 1.098654 4.666091 4.477070 5.761373 3.873017 5.060130 5.937149 5.121610 6.936196 2.667704 2.702558 4.877486 5.604278 6.367031 7.195067 6.252577 6.834595 7.110121 3.041711 2.530234 2.723491 3.595946 0.000000 2.661690 2.092283 2.149728 2.909480 3.784699 1.097668 3.695614 5.016298 4.573582 3.233696 4.206321 4.771866 4.194736 5.656827 2.628536 3.352469 5.593774 5.902353 5.365016 5.993470 6.877579 7.130690 7.554938 2.478556 3.071429 3.839056 4.176542 1.761996 0.000000 2.636612 5.126388 3.722276 2.167377 2.925618 3.694594 3.423751 4.163308 3.895356 1.087113 4.613591 3.390968 2.139071 5.299731 5.653795 5.982019 5.371317 4.442594 5.841507 6.125053 6.553399 5.816572 6.740686 4.360898 4.493033 3.479064 2.364360 3.502043 3.264036 0.000000 2.609848 4.608609 2.570131 2.750603 3.542743 3.957267 2.195906 3.358771 3.437806 4.138250 1.084696 4.620931 4.899622 3.868417 5.976036 4.919514 3.602216 3.787391 2.106644 3.364283 4.213356 4.372435 4.563069 2.000644 2.871377 4.213373 4.357471 4.698126 4.163163 4.854844 0.000000 5.291860 7.602660 6.165772 3.876620 6.129505 6.497279 3.425644 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4.289078 4.429870 1.434065 4.946747 2.477120 3.789734 0.000000 4.301972 6.693027 5.146799 2.872391 5.172595 5.486852 2.495911 6.542290 1.434718 2.452524 3.789014 0.000000 3.788199 6.302575 4.784530 2.472134 4.333248 4.955630 2.852845 5.804395 2.450352 1.426924 4.281018 1.395118 0.000000 4.976784 7.066268 5.469760 3.810958 6.224465 6.175735 2.486478 7.273619 1.435241 4.275925 2.829871 2.499431 3.767415 0.000000 4.981010 1.476975 3.788530 5.430936 5.608327 2.466550 5.979897 6.182302 6.777997 5.883881 6.247222 7.106879 6.723928 7.611080 0.000000 4.467726 1.477371 3.160768 5.495012 4.763331 2.468281 6.204123 4.727533 7.384493 6.227307 6.166205 7.910279 7.414863 8.283052 2.444010 0.000000 3.677912 5.130196 3.901991 4.971520 2.558485 4.374556 6.119533 1.415794 7.424385 5.449116 6.268161 7.727049 6.862345 8.595673 6.350046 4.621222 0.000000 3.012620 5.602007 3.527096 4.190051 2.556652 4.752337 4.888891 1.418508 6.247771 5.080243 4.658502 6.873031 6.366791 7.181145 7.009555 5.440454 2.440800 0.000000 4.327301 6.265931 4.493868 3.807972 5.680159 5.615664 2.466817 6.277876 2.849046 4.927399 1.397551 4.281221 5.117890 2.445195 7.146468 7.222707 7.602497 5.840601 0.000000 5.188147 7.096204 5.476710 4.315801 6.526949 6.386337 2.861861 7.338384 2.465926 5.128292 2.452582 3.777100 4.914106 1.396203 7.771088 8.212947 8.679707 7.021947 1.429909 0.000000 4.855717 6.029869 4.938335 6.197954 3.861858 5.507949 7.220625 2.460131 8.578566 6.784387 7.162328 8.989141 8.190788 9.662188 7.297955 5.257868 1.414979 2.823775 8.417075 9.600794 0.000000 4.368113 6.432457 4.642572 5.585352 3.856898 5.808653 6.205982 2.457971 7.577350 6.487563 5.799205 8.261439 7.775933 8.422336 7.875292 5.988022 2.820857 1.411436 6.860433 8.126283 2.445230 0.000000 5.137615 6.628158 5.252609 6.457922 4.372125 6.138905 7.260941 2.845161 8.648718 7.230779 6.965031 9.227479 8.593244 9.588808 8.010172 5.910164 2.449663 2.450999 8.094717 9.358340 1.413139 1.416096 0.000000 2.132814 2.733944 1.100988 2.694078 3.436504 2.155864 2.819255 3.950627 4.087037 3.927294 2.576310 4.979732 4.919199 4.840171 3.905721 3.600573 4.902831 4.146830 3.666514 4.675265 5.834526 5.209483 5.969281 0.000000 2.110546 2.735085 1.104572 3.387581 2.681446 2.198859 4.026676 2.605731 5.423518 4.476303 3.822971 6.146171 5.757914 6.337503 4.183599 2.852507 3.303768 2.947860 5.038049 6.184575 4.120272 3.835547 4.347978 1.776638 0.000000 2.175514 4.234639 2.841333 3.004702 1.114578 2.934125 4.410572 2.160878 5.476523 3.070948 5.089802 5.481204 4.462031 6.814376 5.175925 4.483533 2.616720 3.458478 6.483510 7.241301 4.029706 4.618410 4.849845 3.872998 3.084375 0.000000 2.091077 5.501147 3.424788 2.565000 1.106744 4.126505 3.805207 2.159793 4.812132 2.678964 4.474104 4.860560 3.955230 6.100719 6.554035 5.860058 3.201193 2.908828 5.809185 6.522428 4.421720 4.211407 4.830553 4.213746 3.688996 1.781786 0.000000 2.772682 2.161108 2.210005 3.546941 2.851358 1.120903 4.664974 3.569146 5.707131 3.863827 5.195212 5.869572 5.087646 6.901590 2.939972 2.658732 3.781567 4.683395 6.472198 7.227164 4.998101 5.708104 5.845383 3.093944 2.613928 2.252825 3.793577 0.000000 2.821660 2.110060 2.169746 2.967019 3.636721 1.105832 3.689448 4.653316 4.499097 3.364734 4.307714 4.736324 4.265230 5.563677 2.532820 3.389144 5.254036 5.486599 5.403024 5.944846 6.472043 6.658137 7.092652 2.445750 3.091901 3.365498 4.388371 1.789486 0.000000 2.715980 5.277200 3.789751 2.170989 2.620833 3.809727 3.461818 4.133243 3.934978 1.094827 4.690690 3.430165 2.176990 5.370162 5.863782 6.087459 4.953500 5.044678 5.914195 6.202801 6.337638 6.405814 6.962191 4.397113 4.574552 2.437410 2.355354 3.525830 3.477918 0.000000 2.582036 4.879931 2.716386 2.752787 3.844906 4.136110 2.181718 4.205596 3.464002 4.139437 1.094156 4.665438 4.918996 3.922713 6.055907 5.567475 5.493021 3.777638 2.164101 3.445568 6.265116 4.824824 5.986552 2.160424 3.034482 4.722906 4.183812 4.860188 4.292831 4.863494 0.000000 5.397609 7.623217 6.204609 3.968258 6.243052 6.470598 3.484625 7.622772 2.189291 3.451238 4.661696 1.096062 2.171637 2.724707 7.914250 8.893925 8.800617 7.937163 4.911810 4.115147 10.069375 9.319099 10.303733 5.979612 7.218364 6.512829 5.878370 6.858864 5.643565 4.338125 5.614975 0.000000 4.657126 7.002768 5.662931 3.451787 4.965481 5.650674 3.948531 6.462759 3.448049 2.180770 5.375957 2.164931 1.095935 4.659891 7.290746 8.093975 7.403741 7.141234 6.188460 5.892387 8.763145 8.538718 9.269004 5.892481 6.621666 4.921195 4.496817 5.627681 4.924447 2.486428 5.994866 2.508937 0.000000 5.942107 7.936156 6.465287 4.683535 7.131562 7.047803 3.474002 8.255115 2.183050 4.903643 3.926555 2.714002 4.102514 1.096821 8.348760 9.212419 9.566258 8.207142 3.444518 2.168052 10.670922 9.465589 10.629235 5.855550 7.374901 7.657053 6.933675 7.743431 6.334176 5.976186 5.019041 2.477795 4.811411 0.000000 4.996728 2.122400 3.935524 5.155320 5.809597 2.693899 5.543097 6.590676 6.146662 5.537678 5.906485 6.433932 6.179075 6.905150 1.104181 3.398108 6.947500 7.373478 6.696828 7.146902 7.994311 8.363436 8.649266 3.860421 4.566820 5.436864 6.649712 3.334032 2.300946 5.656245 5.906924 7.152270 6.738636 7.555967 0.000000 5.340349 2.181198 4.324241 5.797091 5.715719 2.827157 6.546589 6.328465 7.307767 6.026205 6.982751 7.444564 6.878462 8.266258 1.120453 2.790364 6.320290 7.329813 7.977743 8.561550 7.308408 8.194641 8.189809 4.663126 4.701495 5.080470 6.628608 2.877018 2.881672 5.815266 6.794493 8.237314 7.301472 8.963894 1.800962 0.000000 5.881154 2.120339 4.567841 6.389424 6.537486 3.413927 6.821575 6.959235 7.626768 6.933928 6.926082 8.051114 7.756964 8.339327 1.105363 2.669179 7.053398 7.693810 7.713637 8.373862 7.860405 8.436676 8.517720 4.559237 4.806747 6.151445 7.525225 3.917116 3.569357 6.950004 6.685310 8.834235 8.350812 9.077116 1.787038 1.798096 0.000000 5.452111 2.120856 4.061187 6.438250 5.833059 3.414319 7.009529 5.715466 8.158554 7.222202 6.843603 8.757139 8.354611 8.942684 2.677731 1.104760 5.563533 6.305352 7.772286 8.771230 6.032770 6.720483 6.597942 4.294459 3.711227 5.587303 6.932080 3.715464 4.214127 7.137299 6.239727 9.709011 9.052731 9.862064 3.666653 3.125311 2.424845 0.000000 4.826964 2.174097 3.739123 5.867353 4.816979 2.827864 6.774412 4.781602 7.925290 6.394996 6.908986 8.282868 7.615624 8.945185 2.772765 1.121213 4.402472 5.707642 8.056658 9.003052 5.062508 6.229312 5.947778 4.390575 3.456800 4.310940 5.886848 2.561643 3.716021 6.064491 6.329381 9.264245 8.173740 9.844626 3.796443 2.651773 3.093635 1.801462 0.000000 4.073774 2.131886 2.826275 5.275540 4.304895 2.698782 5.964220 3.989136 7.265384 6.152658 5.772195 7.896847 7.422924 8.147326 3.404079 1.102971 3.915268 4.533719 6.854770 7.972895 4.411414 4.965559 4.914413 3.323610 2.165669 4.229743 5.407742 2.888273 3.754294 6.045942 5.022163 8.930513 8.171055 9.141689 4.234750 3.810434 3.669562 1.783497 1.797296 0.000000 3.958870 4.973787 4.130100 5.148602 2.759555 4.212492 6.430170 2.176900 7.651690 5.402871 6.767436 7.791667 6.798263 8.907996 6.012962 4.470592 1.097579 3.435924 8.141249 9.125156 2.179705 3.918430 3.442647 5.207983 3.705100 2.349706 3.413702 3.388269 5.038977 4.737076 6.095722 8.838990 7.218649 9.827654 6.641633 5.799752 6.758636 5.448559 4.012338 3.996890 0.000000 2.767033 5.793398 3.461860 3.695240 2.741917 4.869668 4.139181 2.170209 5.458455 4.705754 3.797504 6.194448 5.864874 6.286330 7.183088 5.872723 3.429154 1.096277 4.904907 6.070644 3.919960 2.184583 3.448518 3.850749 3.110515 3.809331 2.899816 4.989824 5.444760 4.891007 2.966197 7.228001 6.718879 7.311572 7.396984 7.609520 7.888968 6.721385 6.277285 5.014665 4.334294 0.000000 4.973886 6.657487 4.972036 4.693223 6.289530 6.181140 3.458038 6.662496 3.944111 5.904069 2.164339 5.375154 6.186617 3.433287 7.606681 7.482940 7.950821 6.041041 1.095670 2.190251 8.611798 6.880590 8.140218 4.087066 5.322847 7.147170 6.487728 7.075926 6.102963 6.843491 2.493840 5.987349 7.263633 4.345069 7.236497 8.509914 8.056408 7.928069 8.394419 7.029962 8.584449 5.107833 0.000000 6.256749 7.977186 6.472230 5.411380 7.601026 7.371507 3.957436 8.357725 3.459969 6.197925 3.440490 4.663102 5.889037 2.166825 8.601019 9.093193 9.701242 7.957924 2.191860 1.095691 10.571361 8.991449 10.255455 5.605444 7.135249 8.329137 7.592418 8.254621 6.921529 7.279260 4.345065 4.816059 6.817105 2.503974 7.940240 9.440356 9.125198 9.575143 9.933213 8.856733 10.177838 6.979489 2.517942 0.000000 5.785227 6.520877 5.768734 7.124979 4.736527 6.130596 8.206835 3.450104 9.552578 7.623882 8.188448 9.903161 9.035248 10.668868 7.685986 5.579080 2.179455 3.919758 9.453523 10.633382 1.095996 3.440284 2.179315 6.695647 4.945315 4.707277 5.303817 5.513870 7.119688 7.079936 7.295128 10.978523 9.541487 11.668846 8.474607 7.582842 8.185352 6.270847 5.212397 4.825819 2.507197 5.015914 9.646479 11.610523 0.000000 5.050478 7.176863 5.318483 6.162214 4.731494 6.609806 6.571218 3.448853 7.908865 7.152572 5.973974 8.706858 8.360956 8.603825 8.644548 6.766202 3.916908 2.176194 6.866279 8.164728 3.438941 1.096056 2.180546 5.710837 4.524148 5.588679 4.991572 6.630546 7.422736 7.190516 4.986409 9.732743 9.175042 9.647867 9.090668 9.055527 9.153376 7.414942 7.116526 5.707336 5.014483 2.517002 6.740057 8.940152 4.347105 0.000000 6.202639 7.483593 6.243129 7.523619 5.467944 7.117483 8.269130 3.941034 9.663527 8.320618 7.879493 10.284522 9.676054 10.549651 8.858921 6.640821 3.443966 3.444302 8.938428 10.241160 2.180770 2.183492 1.095873 6.903937 5.281225 5.924746 5.902771 6.837074 8.103311 8.054858 6.866270 11.357491 10.355458 11.600065 9.550830 9.044801 9.282707 7.214157 6.672444 5.625663 4.348995 4.355947 8.888257 11.094628 2.513211 2.514008 0.000000 0.3233517 0.1635998 0.1383018 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= 270 270 271 271 271 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15245 LenP2D= 47509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.86D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 268 268 269 269 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -922.444680402894 -922.582147677180 -0.137467274286 -922.803568023413 -0.221420346233 -922.797820734667 0.005747288746 -922.813556692984 -0.015735958317 -922.815094720334 -0.001538027350 -922.815141654391 -0.000046934057 -922.815152043910 -0.000010389519 -922.815352013181 -0.000199969271 -922.815352416180 -0.000000402999 -922.815352465310 -0.000000049130 -922.815352652153 -0.000000186843 -922.815352667527 -0.000000015375 -922.815352668252 -0.000000000725 -922.815352668363 -0.000000000111 -922.815352668431 -0.000000000068 -922.815352668 16 9.195436910650e+02 -5.892156340576e+03 2.175662858108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34923423e-01 -5.25501257e-01 -2.10502320e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000719865 0.013942091 0.004833807 0.007814162 -0.000462293 0.006828995 0.001613245 -0.003323203 -0.004034943 0.009999373 -0.025685903 -0.022690798 0.000366855 -0.009351355 -0.008743305 0.001528902 0.005548081 0.007103434 0.002404934 -0.006620656 0.009205335 0.016469605 -0.000447230 -0.014793943 0.002009324 0.010432280 -0.002863933 -0.000498932 -0.009208029 -0.003185049 -0.014361914 -0.002858343 0.026772574 0.004031800 0.009235448 -0.021330092 -0.005147752 0.021364311 -0.003023336 -0.007298964 0.011502882 0.019099460 0.005084763 0.007126555 0.007007327 0.005780509 -0.002111010 0.015526492 -0.001098564 -0.010496685 0.009445009 -0.011528114 0.008375054 -0.003519240 0.002398606 -0.021818888 0.001938984 -0.001312240 0.025930889 -0.004802789 -0.000007472 -0.008867525 0.009539027 -0.009040527 0.008062602 -0.002243460 -0.011902555 -0.002591308 0.006304828 -0.000893793 0.006077196 0.004772698 -0.001024831 -0.006709755 0.001703765 0.005765916 -0.004914829 0.001658355 0.000224602 0.006969294 -0.003911511 -0.001628592 -0.009491795 -0.012995042 0.000117514 0.005527856 -0.000470316 0.002160371 -0.006304267 -0.001304751 0.002297189 -0.006132565 -0.005410681 -0.001121904 0.005974611 0.001557315 0.001640714 0.002776541 -0.005826329 0.000023662 0.005230540 -0.003686375 -0.000647425 0.005783485 -0.002681737 0.003361322 -0.008476126 -0.012206497 0.003343188 -0.002927746 0.004425993 0.006273632 -0.000534324 0.001366951 -0.003527057 -0.010209669 -0.010805140 -0.006428702 0.000777073 0.000932315 0.006634581 -0.003876503 -0.000753815 0.002635911 0.004413425 -0.004923583 -0.001245511 -0.002965532 0.005495170 -0.001832991 0.004678227 0.004548947 -0.000917690 -0.005375287 0.004503269 -0.005739723 0.003566900 -0.001308845 -0.006055561 -0.001534516 0.002945460 0.026772574 0.008209795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.844466651450 -922.844484957385 -0.000018305936 -922.844484727590 0.000000229795 -922.844485048769 -0.000000321179 -922.844485072247 -0.000000023478 -922.844485077383 -0.000000005136 -922.844485077636 -0.000000000253 -922.844485077624 0.000000000012 -922.844485078 8 9.179158082047e+02 -5.787014820643e+03 2.123960154770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.005825 -13.986706 -9.936936 -9.930931 -9.915828 -9.915468 -9.912919 -9.910534 -9.909623 -9.908396 -9.907452 -9.907134 -9.906971 -9.906856 -9.906276 -9.902998 -9.901328 -9.901263 -9.900354 -9.900111 -9.897989 -9.896537 -9.895072 -0.856556 -0.829929 -0.784108 -0.774988 -0.736786 -0.702890 -0.688611 -0.674595 -0.668390 -0.664098 -0.638832 -0.632023 -0.613571 -0.577027 -0.554020 -0.548224 -0.546382 -0.529130 -0.520201 -0.504731 -0.463228 -0.460719 -0.451413 -0.441433 -0.435063 -0.426553 -0.414523 -0.410255 -0.405453 -0.398024 -0.388804 -0.382359 -0.375721 -0.373185 -0.366618 -0.364186 -0.358205 -0.353921 -0.347551 -0.340994 -0.338718 -0.328513 -0.325242 -0.319076 -0.318057 -0.314613 -0.302804 -0.299859 -0.295554 -0.291466 -0.287110 -0.281019 -0.252435 -0.227446 -0.222221 -0.215863 -0.201415 -0.166610 -0.152681 -0.062579 -0.042681 -0.039042 -0.034531 -0.000373 0.051607 0.069988 0.079723 0.083468 0.087451 0.102011 0.104048 0.107808 0.111880 0.116174 0.120368 0.124158 0.129293 0.132710 0.134181 0.136286 0.140492 0.142439 0.144548 0.152297 0.157307 0.157784 0.164588 0.171580 0.175318 0.179188 0.186333 0.190542 0.195291 0.200475 0.203596 0.204975 0.207736 0.212766 0.220349 0.231262 0.232103 0.234729 0.245970 0.247364 0.255520 0.258241 0.264388 0.270330 0.277293 0.279068 0.281000 0.289893 0.290884 0.298035 0.309991 0.310437 0.315743 0.321189 0.330928 0.332728 0.335321 0.343553 0.345994 0.349988 0.354397 0.357742 0.362213 0.367514 0.370846 0.373408 0.377309 0.380306 0.383286 0.384333 0.390854 0.393631 0.398349 0.402986 0.405951 0.409635 0.412877 0.418617 0.424588 0.433783 0.435841 0.437347 0.444352 0.448836 0.450776 0.454892 0.460991 0.468497 0.479644 0.495207 0.499044 0.506619 0.513241 0.529287 0.545371 0.564573 0.566944 0.581096 0.589606 0.597769 0.607017 0.613479 0.623107 0.626839 0.637652 0.646774 0.653932 0.660810 0.667341 0.677780 0.714977 0.719830 0.721965 0.740403 0.748775 0.779702 0.790323 0.806925 0.836195 0.844640 0.861855 0.871309 0.889597 0.909550 0.915926 0.929444 0.934563 0.938096 0.951314 0.968442 0.978890 0.983413 0.987496 0.998620 1.004186 1.017199 1.025305 1.035143 1.058871 1.059521 1.077288 1.086271 1.101741 1.114705 1.131735 1.135810 1.143250 1.163161 1.168194 1.183745 1.193397 1.209435 1.215360 1.232794 1.257974 1.269709 1.276727 1.298463 1.325765 1.341806 1.349948 1.404892 1.430736 1.472724 1.492460 1.504782 1.545342 1.600608 22.289386 22.347855 22.483695 22.520431 22.537967 22.556131 22.579513 22.580131 22.593281 22.599234 22.623189 22.636133 22.664142 22.672486 22.682922 22.684146 22.705053 22.737552 22.773212 22.784057 22.803613 31.529806 31.594221 22.047672 22.050257 15.955449 15.957074 15.957140 15.954874 15.957912 15.953687 15.953148 15.955875 15.955881 15.956207 15.954983 15.957846 15.957683 15.954456 15.955573 15.955478 15.955456 15.954616 15.954051 15.954165 15.954344 1.735721 1.763478 1.487345 1.511825 1.515975 1.558777 1.580712 1.602835 1.586965 1.614160 1.658835 1.419514 1.533450 1.544360 1.477975 1.479485 1.450750 1.474392 1.473873 1.339963 1.131016 1.198580 1.294387 1.219385 1.183915 1.103452 1.283886 1.253230 1.272959 1.160295 1.230855 1.309957 1.245011 1.210651 1.354478 1.250549 1.310527 1.299193 1.245547 1.048704 0.973448 1.183975 1.300316 1.284867 1.239329 1.127654 1.411425 1.342028 1.320241 1.440488 1.208362 1.263949 1.164827 1.129605 1.191614 1.176241 1.363195 1.576057 1.679484 1.418171 1.384505 1.378635 1.441843 1.492523 1.574002 1.183148 1.365281 1.166832 1.494588 1.338426 1.253978 1.351660 1.198281 1.235168 1.226281 1.163055 1.125663 1.192645 1.217902 1.344553 1.178694 1.360231 1.243311 1.188805 1.332219 1.279578 1.490998 1.281645 1.300362 1.245485 1.320066 1.175846 1.208525 1.323367 1.495700 1.388450 1.291139 1.224619 1.266563 1.339591 1.119373 1.268714 1.469289 1.389034 1.289811 1.250332 1.405467 1.543698 1.380810 1.384967 1.431832 1.369845 1.517395 1.438303 1.422010 1.593836 1.640892 1.295773 1.469458 1.831365 1.831781 1.728331 1.592815 1.523516 1.879329 1.792935 1.853257 1.868407 1.692323 1.651257 2.173878 2.289783 1.781560 1.562832 1.554372 1.615900 1.813685 1.769453 1.903553 1.899339 1.813229 1.976042 1.949646 1.816312 1.952972 2.325445 1.906154 1.869322 2.085419 2.084396 1.839728 2.000303 1.837356 1.970305 1.887275 1.919136 1.999393 1.932861 1.957212 2.022640 2.169818 2.470029 1.828627 2.008990 2.471306 2.122956 2.075102 3.133984 2.622443 2.496890 2.462968 2.149083 2.373270 2.143339 2.684969 2.560231 2.881359 2.338756 2.441530 2.138587 2.149691 2.155798 2.500346 2.666643 2.665954 2.657207 2.796674 2.861439 2.926379 2.875094 2.969359 2.970972 2.819749 2.908921 2.877441 2.886360 2.882236 2.940695 2.935023 2.705687 2.788522 2.890086 2.707883 2.959421 2.758885 2.790309 2.716622 2.751917 2.597752 2.713568 2.648768 2.675153 2.597059 2.567677 2.699339 2.919147 2.825718 2.707921 2.864402 2.775637 2.707558 2.744872 2.806307 2.783801 2.769944 3.023553 3.530612 2.899750 2.920976 3.099492 3.353266 4.137241 57.409449 57.407006 57.406607 57.390533 57.409336 57.406008 57.399359 57.404411 57.407576 57.397461 57.403005 57.405848 57.393868 57.388737 57.397300 57.395863 57.401665 57.401407 57.387779 57.384157 57.377647 80.071760 80.069590 9.179158082047D+02 PT10045.400S 2017-05-27T16:02:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.222062 -0.032543 -0.455986 0.403051 -0.665231 -0.381287 0.186789 0.580883 0.427043 -0.431605 -0.360520 -0.492937 -0.246011 -0.447437 -0.640628 -0.659763 -0.427681 -0.404307 -0.293558 -0.248248 -0.245201 -0.235253 -0.246296 0.264143 0.229159 0.221568 0.232788 0.180553 0.246942 0.248281 0.265133 0.240421 0.228563 0.239864 0.232930 0.189765 0.227469 0.224362 0.193138 0.241731 0.231224 0.246894 0.232913 0.231315 0.227876 0.229881 0.231874 0.00000 -9.91547 -9.91292 -9.91053 -9.90962 -9.90840 -9.90745 -9.90713 -9.90697 -9.90686 -9.90628 -9.90300 -9.90133 -9.90126 -9.90035 -9.90011 -9.89799 -9.89654 -9.89507 -0.85656 -0.82993 -0.78411 -0.77499 -0.73679 -0.70289 -0.68861 -0.67460 -0.66839 -0.66410 -0.63883 -0.63202 -0.61357 -0.57703 -0.55402 -0.54822 -0.54638 -0.52913 -0.52020 -0.50473 -0.46323 -0.46072 -0.45141 -0.44143 -0.43506 -0.42655 -0.41452 -0.41026 -0.40545 -0.39802 -0.38880 -0.38236 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0.49521 0.49904 0.50662 0.51324 0.52929 0.54537 0.56457 0.56694 0.58110 0.58961 0.59777 0.60702 0.61348 0.62311 0.62684 0.63765 0.64677 0.65393 0.66081 0.66734 0.67778 0.71498 0.71983 0.72196 0.74040 0.74878 0.77970 0.79032 0.80693 0.83620 0.84464 0.86186 0.87131 0.88960 0.90955 0.91593 0.92944 0.93456 0.93810 0.95131 0.96844 0.97889 0.98341 0.98750 0.99862 1.00419 1.01720 1.02530 1.03514 1.05887 1.05952 1.07729 1.08627 1.10174 1.11471 1.13173 1.13581 1.14325 1.16316 1.16819 1.18374 1.19340 1.20943 1.21536 1.23279 1.25797 1.26971 1.27673 1.29846 1.32576 1.34181 1.34995 1.40489 1.43074 1.47272 1.49246 1.50478 1.54534 1.60061 22.28939 22.34785 22.48369 22.52043 22.53797 22.55613 22.57951 22.58013 22.59328 22.59923 22.62319 22.63613 22.66414 22.67249 22.68292 22.68415 22.70505 22.73755 22.77321 22.78406 22.80361 31.52981 31.59422 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15920 0.83102 0.80790 0.78463 1.10733 0.92071 1.03089 0.32944 0.06798 0.17911 1.15938 0.83096 0.83126 0.72857 0.89927 0.97352 1.13804 0.05839 0.12317 0.33836 1.17433 0.81406 0.73123 0.66212 0.83905 0.93330 0.85699 0.06721 0.21360 0.12849 1.17438 0.81390 0.76034 0.35635 0.79742 0.83917 0.93115 0.19813 -0.15255 -0.04523 1.17429 0.81410 0.72680 0.71151 0.90597 0.87750 0.86484 0.18543 0.14576 0.14612 1.17435 0.81416 0.73142 0.62947 0.86270 0.91112 0.85066 0.06817 0.18408 0.13484 1.17433 0.81375 0.74896 0.48931 0.79904 0.90168 0.90898 0.16958 -0.16743 -0.01201 1.17441 0.81391 0.75510 0.40840 0.83758 0.90726 0.83251 -0.01840 -0.19581 0.01423 1.17436 0.81380 0.75526 0.45615 0.77683 0.90917 0.91717 0.17771 -0.29598 -0.09124 1.17433 0.81406 0.74723 0.54869 0.78865 0.92443 0.91842 0.26132 0.07764 0.12136 1.17437 0.81397 0.75256 0.54633 0.77724 0.94170 0.89748 0.22882 0.16383 0.07743 1.17435 0.81403 0.74894 0.56485 0.78639 0.93217 0.90259 0.24993 0.20387 0.09654 1.17440 0.81409 0.75148 0.54228 0.76418 0.90962 0.93404 0.24267 -0.01149 0.13709 1.17438 0.81400 0.75234 0.55580 0.77592 0.92238 0.91371 0.24523 0.15933 0.12128 1.17431 0.81433 0.73474 0.68363 0.79717 0.94389 0.92959 0.09371 0.22959 0.21726 1.17430 0.81433 0.73407 0.69109 0.94295 0.80098 0.93028 0.21665 0.09912 0.21291 1.17440 0.81404 0.75153 0.55534 0.85618 0.91402 0.84076 0.23166 0.07711 0.23886 1.17439 0.81400 0.75167 0.55902 0.83644 0.94372 0.83171 0.11446 0.19278 0.15093 1.17440 0.81413 0.75268 0.53631 0.77839 0.90586 0.92355 0.23515 -0.02673 0.17287 1.17441 0.81415 0.75403 0.53135 0.77164 0.91711 0.91731 0.21677 0.08220 0.06600 1.17442 0.81414 0.75527 0.52095 0.83922 0.93446 0.82877 0.09013 0.14800 0.11781 1.17442 0.81414 0.75522 0.52484 0.85146 0.91247 0.83903 0.19111 -0.04002 0.20837 1.17442 0.81417 0.75514 0.53641 0.84631 0.92305 0.83198 0.15155 0.06080 0.14931 0.51524 0.22413 0.51614 0.24822 0.51490 0.29085 0.51107 0.24284 0.51316 0.30671 0.51530 0.25739 0.51852 0.23854 0.51592 0.22057 0.51592 0.24671 0.51669 0.26178 0.51623 0.24807 0.51375 0.25482 0.50920 0.30597 0.51318 0.26578 0.51328 0.26291 0.50811 0.30854 0.51500 0.25398 0.51624 0.25373 0.51349 0.23222 0.51650 0.25738 0.51632 0.25756 0.51615 0.25821 0.51607 0.25744 0.51587 0.25591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.218211 -0.080937 -0.420379 0.326942 -0.552308 -0.360967 0.173804 0.470804 0.406771 -0.376125 -0.373731 -0.473650 -0.258354 -0.434362 -0.618208 -0.616686 -0.453902 -0.369115 -0.266590 -0.244984 -0.223170 -0.231029 -0.243144 0.260636 0.235634 0.194255 0.246088 0.180129 0.227316 0.242943 0.263515 0.237369 0.221524 0.235706 0.231437 0.184835 0.221045 0.223810 0.183353 0.231023 0.230029 0.254289 0.226121 0.226118 0.225647 0.226487 0.228221 0.00000 2.52004498e-01 -6.39473330e-01 -2.31610501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6405 -1.6254 -0.5887 1.8436 -136.6517 -124.4023 -131.4991 0.2213 -7.8279 1.2549 -5.8007 6.4487 -0.6481 0.2213 -7.8279 1.2549 -49.2447 23.5591 -2.9960 -12.9979 -22.0129 21.0222 -25.9405 23.0269 7.8327 1.2158 -3160.0798 -6356.1798 -1464.1635 -423.7972 -93.5751 -215.5746 57.7711 -108.0406 38.2079 -1706.3917 -814.6498 -1349.3526 -79.5569 -83.8268 -140.9849 0 -922.8444851 9.509E-9 1.43E-5 -4.3126609,4.7944726,-0.4818117,0.1645315,-5.8198844,0.9329948 C01 [X(C21H24N2)] 0.2520045 -0.6394733 -0.2316105 @ -0.000049148 -0.000033879 0.000000119 0.000001439 0.000012757 -0.000001986 0.000040252 0.000001480 -0.000008869 0.000012469 0.000093527 -0.000015997 0.000000931 0.000014556 -0.000015978 -0.000010725 -0.000010855 0.000004300 0.000001838 0.000016997 -0.000018523 -0.000019738 -0.000016216 0.000029598 -0.000002095 -0.000020811 0.000003862 0.000000868 -0.000052445 0.000027867 -0.000009128 -0.000013393 0.000036001 -0.000007754 -0.000009272 0.000004415 0.000007893 0.000024916 -0.000010369 0.000005712 0.000010299 -0.000013741 0.000004236 -0.000005169 -0.000010006 -0.000005091 -0.000007046 -0.000027572 -0.000012559 0.000003649 -0.000004665 0.000014777 0.000014088 -0.000009104 0.000004575 -0.000011608 -0.000008160 0.000002031 -0.000001949 -0.000013563 0.000004627 0.000002507 -0.000007777 0.000001559 -0.000011788 0.000005626 -0.000006734 0.000004905 0.000006655 0.000004731 0.000001156 0.000008349 -0.000000775 0.000004252 -0.000002643 -0.000005591 -0.000007684 0.000004767 0.000014933 -0.000005156 -0.000005382 0.000009744 -0.000001612 0.000010935 -0.000000177 -0.000003958 -0.000002835 -0.000002326 0.000003020 -0.000005354 0.000012208 0.000000708 -0.000010641 0.000003445 -0.000003152 -0.000007290 0.000001394 -0.000000661 0.000000840 0.000000549 -0.000000565 0.000005603 0.000000219 -0.000002741 0.000000243 -0.000003925 0.000001346 0.000007278 -0.000005078 0.000002950 0.000000576 -0.000004633 -0.000003784 0.000004342 0.000000540 0.000005953 0.000007554 0.000002307 -0.000003607 0.000014722 -0.000004453 -0.000001581 0.000003449 -0.000003730 -0.000008552 0.000001957 0.000002896 0.000012849 -0.000001010 0.000002183 -0.000000353 0.000001285 -0.000003069 0.000000760 0.000006535 -0.000002185 0.000002940 0.000000582 0.000000556 0.000002222 0.000004008 280.23809999999986 AuxInfo=1/0/N:15,16,23,21,22,20,19,13,17,18,14,12,11,10,6,3,5,8,9,7,4,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:47NNCC3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s7;s4;s7;s9;s10s12;s9;s2;s2;s8;s8;s11;s14s19;s17;s18;s21s22;s3;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000059318 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:15,16,23,21,22,20,19,13,17,18,14,12,11,10,6,3,5,8,9,7,4,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:47NNCC3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s7;s4;s7;s9;s10s12;s9;s2;s2;s8;s8;s11;s14s19;s17;s18;s21s22;s3;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10780.inp" -scrdir="/scratch/" chk=000059318-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 000059318 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000062 0.103192 0.025255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.340229e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1822.2943769271 278 648 278 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:15,16,23,21,22,20,19,13,17,18,14,12,11,10,6,3,5,8,9,7,4,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:47NNCC3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s7;s4;s7;s9;s10s12;s9;s2;s2;s8;s8;s11;s14s19;s17;s18;s21s22;s3;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.842342 0.000000 1.490788 2.504430 0.000000 1.429930 4.563417 2.499395 0.000000 1.482824 4.483551 2.507905 2.492899 0.000000 2.548828 1.481709 1.553292 3.218772 3.182122 0.000000 2.491691 5.154912 3.164974 1.454258 3.774069 4.053301 0.000000 2.499921 4.880262 3.040121 3.772091 1.527421 3.902305 4.824438 0.000000 3.808497 6.194130 4.487200 2.504073 4.961952 5.115733 1.450069 6.144479 0.000000 2.478272 5.262623 3.574542 1.408159 2.924630 3.828440 2.463769 4.414856 2.840932 0.000000 2.931330 5.257057 3.228825 2.531464 4.289078 4.429870 1.434065 4.946747 2.477120 3.789735 0.000000 4.301972 6.693027 5.146800 2.872392 5.172595 5.486852 2.495911 6.542290 1.434718 2.452524 3.789014 0.000000 3.788199 6.302575 4.784531 2.472135 4.333248 4.955630 2.852845 5.804395 2.450351 1.426924 4.281018 1.395118 0.000000 4.976783 7.066267 5.469760 3.810959 6.224465 6.175735 2.486477 7.273619 1.435241 4.275925 2.829871 2.499431 3.767415 0.000000 4.981009 1.476974 3.788530 5.430936 5.608326 2.466550 5.979896 6.182302 6.777997 5.883880 6.247221 7.106879 6.723927 7.611079 0.000000 4.467727 1.477371 3.160768 5.495012 4.763331 2.468281 6.204124 4.727534 7.384494 6.227308 6.166205 7.910279 7.414864 8.283053 2.444010 0.000000 3.677912 5.130196 3.901991 4.971519 2.558485 4.374556 6.119533 1.415794 7.424385 5.449116 6.268160 7.727049 6.862345 8.595673 6.350046 4.621223 0.000000 3.012619 5.602006 3.527095 4.190050 2.556651 4.752337 4.888891 1.418507 6.247770 5.080242 4.658502 6.873030 6.366790 7.181144 7.009554 5.440454 2.440800 0.000000 4.327301 6.265931 4.493868 3.807972 5.680159 5.615664 2.466817 6.277876 2.849045 4.927400 1.397551 4.281221 5.117890 2.445194 7.146468 7.222708 7.602496 5.840600 0.000000 5.188147 7.096204 5.476711 4.315802 6.526949 6.386337 2.861861 7.338384 2.465926 5.128293 2.452582 3.777100 4.914106 1.396203 7.771088 8.212948 8.679707 7.021947 1.429909 0.000000 4.855718 6.029870 4.938335 6.197954 3.861858 5.507949 7.220626 2.460131 8.578567 6.784387 7.162328 8.989142 8.190788 9.662189 7.297955 5.257869 1.414979 2.823775 8.417076 9.600795 0.000000 4.368114 6.432457 4.642571 5.585352 3.856898 5.808653 6.205982 2.457971 7.577350 6.487563 5.799204 8.261439 7.775933 8.422336 7.875291 5.988022 2.820856 1.411437 6.860433 8.126284 2.445230 0.000000 5.137615 6.628158 5.252608 6.457921 4.372125 6.138905 7.260941 2.845161 8.648718 7.230779 6.965030 9.227479 8.593244 9.588807 8.010172 5.910165 2.449663 2.450999 8.094717 9.358340 1.413139 1.416095 0.000000 2.132814 2.733943 1.100988 2.694079 3.436504 2.155864 2.819255 3.950627 4.087038 3.927295 2.576310 4.979732 4.919199 4.840171 3.905720 3.600573 4.902831 4.146829 3.666515 4.675266 5.834526 5.209483 5.969281 0.000000 2.110546 2.735084 1.104571 3.387581 2.681446 2.198859 4.026676 2.605731 5.423518 4.476303 3.822971 6.146171 5.757914 6.337503 4.183598 2.852508 3.303768 2.947860 5.038049 6.184575 4.120273 3.835547 4.347978 1.776638 0.000000 2.175514 4.234638 2.841333 3.004701 1.114578 2.934125 4.410572 2.160878 5.476522 3.070948 5.089801 5.481203 4.462031 6.814376 5.175924 4.483533 2.616720 3.458478 6.483509 7.241301 4.029707 4.618410 4.849846 3.872997 3.084375 0.000000 2.091077 5.501146 3.424788 2.564999 1.106744 4.126505 3.805207 2.159794 4.812132 2.678963 4.474104 4.860559 3.955229 6.100719 6.554035 5.860059 3.201193 2.908828 5.809184 6.522428 4.421721 4.211407 4.830553 4.213745 3.688996 1.781786 0.000000 2.772681 2.161107 2.210005 3.546941 2.851357 1.120902 4.664974 3.569146 5.707131 3.863827 5.195212 5.869572 5.087646 6.901590 2.939971 2.658732 3.781567 4.683394 6.472198 7.227164 4.998101 5.708103 5.845383 3.093943 2.613928 2.252825 3.793576 0.000000 2.821660 2.110059 2.169746 2.967019 3.636721 1.105832 3.689448 4.653315 4.499098 3.364734 4.307714 4.736325 4.265231 5.563677 2.532819 3.389144 5.254036 5.486598 5.403025 5.944846 6.472043 6.658137 7.092652 2.445750 3.091901 3.365497 4.388371 1.789485 0.000000 2.715979 5.277199 3.789751 2.170988 2.620833 3.809728 3.461818 4.133243 3.934977 1.094826 4.690690 3.430164 2.176990 5.370161 5.863782 6.087460 4.953500 5.044677 5.914195 6.202801 6.337638 6.405814 6.962191 4.397113 4.574552 2.437410 2.355353 3.525831 3.477918 0.000000 2.582036 4.879931 2.716386 2.752787 3.844907 4.136110 2.181719 4.205596 3.464002 4.139438 1.094155 4.665438 4.918996 3.922712 6.055907 5.567475 5.493021 3.777638 2.164100 3.445568 6.265117 4.824824 5.986552 2.160425 3.034482 4.722906 4.183813 4.860188 4.292832 4.863494 0.000000 5.397609 7.623216 6.204609 3.968258 6.243052 6.470598 3.484625 7.622771 2.189290 3.451238 4.661696 1.096061 2.171637 2.724707 7.914250 8.893925 8.800617 7.937162 4.911809 4.115146 10.069375 9.319099 10.303733 5.979612 7.218364 6.512828 5.878369 6.858863 5.643565 4.338125 5.614974 0.000000 4.657125 7.002767 5.662931 3.451787 4.965481 5.650675 3.948531 6.462758 3.448049 2.180769 5.375957 2.164931 1.095935 4.659892 7.290745 8.093976 7.403741 7.141234 6.188460 5.892387 8.763145 8.538719 9.269004 5.892481 6.621666 4.921195 4.496817 5.627681 4.924448 2.486428 5.994867 2.508937 0.000000 5.942107 7.936155 6.465288 4.683535 7.131562 7.047803 3.474002 8.255115 2.183050 4.903644 3.926555 2.714002 4.102514 1.096821 8.348760 9.212420 9.566258 8.207142 3.444518 2.168052 10.670923 9.465589 10.629235 5.855550 7.374900 7.657052 6.933675 7.743431 6.334177 5.976186 5.019041 2.477794 4.811411 0.000000 4.996727 2.122399 3.935524 5.155320 5.809596 2.693899 5.543097 6.590676 6.146662 5.537678 5.906485 6.433932 6.179075 6.905150 1.104181 3.398108 6.947500 7.373477 6.696828 7.146902 7.994312 8.363436 8.649266 3.860420 4.566820 5.436864 6.649712 3.334032 2.300946 5.656245 5.906924 7.152269 6.738636 7.555967 0.000000 5.340349 2.181198 4.324241 5.797091 5.715718 2.827157 6.546589 6.328464 7.307767 6.026205 6.982750 7.444564 6.878462 8.266258 1.120453 2.790364 6.320290 7.329813 7.977743 8.561550 7.308408 8.194640 8.189809 4.663125 4.701495 5.080470 6.628608 2.877018 2.881672 5.815266 6.794493 8.237314 7.301473 8.963893 1.800962 0.000000 5.881154 2.120339 4.567841 6.389424 6.537486 3.413926 6.821574 6.959235 7.626768 6.933928 6.926081 8.051114 7.756964 8.339326 1.105363 2.669180 7.053399 7.693810 7.713637 8.373861 7.860406 8.436676 8.517721 4.559236 4.806746 6.151445 7.525225 3.917116 3.569356 6.950004 6.685310 8.834235 8.350812 9.077115 1.787038 1.798096 0.000000 5.452111 2.120856 4.061187 6.438250 5.833059 3.414319 7.009529 5.715466 8.158555 7.222202 6.843602 8.757139 8.354611 8.942684 2.677732 1.104760 5.563534 6.305352 7.772286 8.771230 6.032770 6.720482 6.597943 4.294458 3.711227 5.587303 6.932080 3.715464 4.214126 7.137299 6.239727 9.709011 9.052732 9.862064 3.666653 3.125311 2.424845 0.000000 4.826964 2.174098 3.739122 5.867353 4.816979 2.827864 6.774412 4.781602 7.925291 6.394996 6.908986 8.282868 7.615624 8.945185 2.772765 1.121213 4.402473 5.707641 8.056658 9.003052 5.062508 6.229312 5.947779 4.390575 3.456800 4.310939 5.886847 2.561643 3.716021 6.064491 6.329381 9.264245 8.173740 9.844626 3.796443 2.651773 3.093636 1.801462 0.000000 4.073774 2.131886 2.826275 5.275540 4.304895 2.698782 5.964220 3.989137 7.265385 6.152658 5.772195 7.896847 7.422924 8.147326 3.404079 1.102970 3.915269 4.533719 6.854770 7.972895 4.411415 4.965559 4.914414 3.323610 2.165669 4.229743 5.407743 2.888272 3.754293 6.045942 5.022163 8.930513 8.171055 9.141689 4.234750 3.810434 3.669561 1.783497 1.797295 0.000000 3.958870 4.973786 4.130100 5.148602 2.759555 4.212491 6.430170 2.176900 7.651690 5.402871 6.767436 7.791667 6.798263 8.907996 6.012961 4.470592 1.097579 3.435923 8.141249 9.125156 2.179705 3.918430 3.442648 5.207983 3.705100 2.349707 3.413703 3.388269 5.038976 4.737076 6.095722 8.838990 7.218650 9.827654 6.641633 5.799752 6.758636 5.448559 4.012338 3.996890 0.000000 2.767034 5.793398 3.461860 3.695240 2.741917 4.869669 4.139181 2.170210 5.458454 4.705754 3.797504 6.194448 5.864874 6.286329 7.183088 5.872724 3.429155 1.096278 4.904906 6.070644 3.919961 2.184583 3.448518 3.850749 3.110516 3.809332 2.899817 4.989824 5.444760 4.891007 2.966197 7.228001 6.718879 7.311572 7.396985 7.609520 7.888968 6.721385 6.277285 5.014666 4.334295 0.000000 4.973886 6.657487 4.972035 4.693223 6.289530 6.181140 3.458037 6.662496 3.944111 5.904069 2.164339 5.375154 6.186617 3.433286 7.606680 7.482940 7.950821 6.041040 1.095670 2.190251 8.611798 6.880590 8.140218 4.087067 5.322846 7.147169 6.487728 7.075926 6.102963 6.843490 2.493839 5.987348 7.263633 4.345070 7.236497 8.509913 8.056408 7.928069 8.394419 7.029962 8.584448 5.107832 0.000000 6.256749 7.977186 6.472230 5.411380 7.601026 7.371507 3.957436 8.357725 3.459969 6.197926 3.440491 4.663102 5.889037 2.166824 8.601018 9.093194 9.701242 7.957924 2.191860 1.095690 10.571362 8.991450 10.255454 5.605445 7.135249 8.329137 7.592417 8.254621 6.921529 7.279259 4.345065 4.816058 6.817105 2.503974 7.940240 9.440355 9.125198 9.575143 9.933213 8.856733 10.177838 6.979489 2.517943 0.000000 5.785227 6.520877 5.768734 7.124979 4.736528 6.130596 8.206836 3.450105 9.552579 7.623883 8.188448 9.903161 9.035248 10.668868 7.685985 5.579080 2.179456 3.919758 9.453523 10.633383 1.095995 3.440283 2.179315 6.695647 4.945316 4.707278 5.303818 5.513870 7.119688 7.079937 7.295129 10.978523 9.541488 11.668847 8.474607 7.582843 8.185353 6.270847 5.212397 4.825820 2.507197 5.015915 9.646478 11.610523 0.000000 5.050479 7.176863 5.318482 6.162214 4.731494 6.609805 6.571218 3.448853 7.908865 7.152572 5.973974 8.706858 8.360956 8.603825 8.644547 6.766202 3.916908 2.176194 6.866279 8.164728 3.438941 1.096056 2.180546 5.710837 4.524148 5.588679 4.991572 6.630545 7.422736 7.190515 4.986409 9.732742 9.175042 9.647867 9.090667 9.055526 9.153376 7.414941 7.116525 5.707336 5.014482 2.517002 6.740056 8.940152 4.347105 0.000000 6.202639 7.483593 6.243128 7.523619 5.467944 7.117483 8.269131 3.941034 9.663527 8.320619 7.879493 10.284522 9.676054 10.549651 8.858921 6.640822 3.443966 3.444302 8.938428 10.241160 2.180770 2.183492 1.095873 6.903937 5.281226 5.924746 5.902771 6.837074 8.103311 8.054858 6.866270 11.357491 10.355459 11.600065 9.550830 9.044801 9.282708 7.214157 6.672444 5.625664 4.348995 4.355947 8.888256 11.094628 2.513211 2.514008 0.000000 C21H24N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:15,16,23,21,22,20,19,13,17,18,14,12,11,10,6,3,5,8,9,7,4,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:47NNCC3CCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s3;s4;s5;s7;s4;s7;s9;s10s12;s9;s2;s2;s8;s8;s11;s14s19;s17;s18;s21s22;s3;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3233517 0.1635998 0.1383018 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= 17391 NPrTT= 88126 LenC2= 15245 LenP2D= 47509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.86D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 268 268 268 269 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -922.511308765679 -922.631142792906 -0.119834027226 -922.808038900332 -0.176896107426 -922.529147765905 0.278891134427 -922.810989449318 -0.281841683413 -922.843859432104 -0.032869982786 -922.844207823987 -0.000348391883 -922.844217265593 -0.000009441606 -922.844220424279 -0.000003158686 -922.844431588936 -0.000211164658 -922.844431770794 -0.000000181858 -922.844431832432 -0.000000061638 -922.844432029509 -0.000000197077 -922.844432051082 -0.000000021574 -922.844432051525 -0.000000000442 -922.844432051610 -0.000000000085 -922.844432051649 -0.000000000039 -922.844432052 17 9.179160405151e+02 -5.787015120947e+03 2.123960271453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874817. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 6.91D+02 1.21D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.55D+02 2.76D+00. 141 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 6.31D-01 5.76D-02. 141 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.58D-04 9.92D-04. 82 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 4.41D-08 1.48D-05. 4 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 3.98D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.54D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 652 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.698 -4.484 172.718 -1.724 30.548 238.728 576.182 -12.307 266.085 -4.929 91.013 525.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5863.600S 2017-05-27T16:27:06.000+02:00 -14.00578 -13.98669 -9.93694 -9.93092 -9.91580 -9.91548 -9.91290 -9.91053 -9.90964 -9.90841 -9.90747 -9.90715 -9.90698 -9.90685 -9.90628 -9.90301 -9.90132 -9.90126 -9.90035 -9.90010 -9.89799 -9.89655 -9.89506 -0.85654 -0.82992 -0.78411 -0.77500 -0.73678 -0.70289 -0.68861 -0.67460 -0.66839 -0.66410 -0.63883 -0.63202 -0.61357 -0.57702 -0.55402 -0.54823 -0.54639 -0.52913 -0.52020 -0.50473 -0.46323 -0.46071 -0.45142 -0.44143 -0.43506 -0.42654 -0.41452 -0.41026 -0.40545 -0.39802 -0.38880 -0.38236 -0.37572 -0.37319 -0.36662 -0.36418 -0.35820 -0.35392 -0.34755 -0.34099 -0.33872 -0.32851 -0.32524 -0.31907 -0.31806 -0.31462 -0.30281 -0.29987 -0.29555 -0.29146 -0.28711 -0.28102 -0.25243 -0.22746 -0.22223 -0.21587 -0.20140 -0.16660 -0.15267 -0.06258 -0.04269 -0.03905 -0.03453 -0.00038 0.05161 0.06999 0.07974 0.08346 0.08745 0.10202 0.10404 0.10781 0.11188 0.11617 0.12038 0.12416 0.12928 0.13271 0.13419 0.13628 0.14050 0.14244 0.14454 0.15230 0.15731 0.15778 0.16459 0.17157 0.17533 0.17919 0.18633 0.19055 0.19529 0.20048 0.20359 0.20497 0.20773 0.21278 0.22034 0.23126 0.23209 0.23473 0.24596 0.24736 0.25553 0.25824 0.26439 0.27032 0.27729 0.27906 0.28101 0.28985 0.29086 0.29803 0.30997 0.31044 0.31574 0.32120 0.33092 0.33271 0.33530 0.34355 0.34599 0.35000 0.35440 0.35775 0.36220 0.36748 0.37086 0.37339 0.37733 0.38031 0.38331 0.38430 0.39086 0.39363 0.39834 0.40295 0.40596 0.40965 0.41286 0.41857 0.42456 0.43376 0.43583 0.43735 0.44433 0.44883 0.45079 0.45490 0.46100 0.46850 0.47966 0.49520 0.49904 0.50663 0.51325 0.52928 0.54535 0.56461 0.56696 0.58111 0.58955 0.59776 0.60701 0.61349 0.62311 0.62683 0.63765 0.64678 0.65390 0.66081 0.66736 0.67777 0.71498 0.71983 0.72196 0.74045 0.74883 0.77966 0.79031 0.80692 0.83622 0.84464 0.86187 0.87130 0.88960 0.90956 0.91593 0.92944 0.93456 0.93810 0.95134 0.96847 0.97889 0.98343 0.98751 0.99860 1.00420 1.01721 1.02531 1.03514 1.05888 1.05950 1.07727 1.08623 1.10173 1.11471 1.13173 1.13580 1.14325 1.16316 1.16819 1.18375 1.19339 1.20943 1.21541 1.23279 1.25801 1.26974 1.27672 1.29844 1.32576 1.34176 1.34994 1.40487 1.43073 1.47274 1.49243 1.50479 1.54534 1.60064 22.28938 22.34784 22.48370 22.52044 22.53796 22.55611 22.57952 22.58013 22.59329 22.59923 22.62319 22.63613 22.66415 22.67248 22.68293 22.68413 22.70506 22.73755 22.77321 22.78405 22.80361 31.52982 31.59427 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.218327 -0.080894 -0.420206 0.327433 -0.552478 -0.360895 0.173311 0.470972 0.406902 -0.376329 -0.373385 -0.473762 -0.258247 -0.434455 -0.618186 -0.616812 -0.453877 -0.369372 -0.266599 -0.244955 -0.223178 -0.230987 -0.243118 0.260595 0.235549 0.194304 0.246082 0.180047 0.227306 0.243002 0.263447 0.237399 0.221496 0.235742 0.231428 0.184816 0.221039 0.223846 0.183371 0.231048 0.230050 0.254303 0.226133 0.226104 0.225657 0.226473 0.228204 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 N N C C C C C C C C C C C C C C C C C C C C C -0.218327 -0.080894 0.075938 0.327433 -0.112091 0.046458 0.173311 0.470972 0.406902 -0.133327 -0.109938 -0.236364 -0.036751 -0.198713 0.019098 0.021453 -0.223826 -0.115069 -0.040466 -0.018852 0.002480 -0.004513 -0.014914 0.00000 -5.80113807e-01 3.47630232e-01 2.62235886e-01 3.21698373e+02 -4.48377549e+00 1.72718278e+02 -1.72361583e+00 3.05484140e+01 2.38728298e+02 -24.3052 -6.9277 -0.1307 -0.0007 0.0004 0.0006 5.0944 22.7874 25.6612 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.1221 22.6707 25.5967 36.2207 40.7312 54.7782 78.6773 118.1270 140.0205 162.6177 179.2501 185.2175 211.2520 216.0635 239.7123 246.1018 256.6287 322.3014 342.1830 367.1627 387.1122 405.6444 408.8848 434.8021 452.6509 466.3720 474.5257 490.9833 501.6109 541.5178 552.7099 590.9450 616.5476 625.2893 660.1780 696.9571 706.6971 742.2541 751.0838 778.7595 782.8019 786.5534 809.4728 809.7803 824.0094 840.9332 857.6809 870.7455 894.2040 916.1371 933.2072 960.3117 973.4684 979.7824 984.4490 989.9493 990.9325 997.3896 1010.1527 1021.1898 1025.7816 1032.9849 1041.2744 1050.2836 1072.3170 1082.0095 1087.0256 1104.9844 1122.1131 1142.9648 1146.9569 1169.8131 1171.0345 1179.4708 1182.1295 1203.5453 1210.6789 1222.9583 1233.4944 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