Gaussian 09 GINC-KIMIK2023 CBGUSER 000244443 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,2,1/CRV:15.3,17.1/rA:48O1NCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16716.inp" -scrdir="/scratch/" chk=000244443.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 15 17 47 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 42 43 44 45 46 48 1.2202 1.4825 1.3945 1.0122 1.5347 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5347 1.1072 1.1072 1.5347 1.1071 1.1071 1.5346 1.107 1.1072 1.5347 1.1071 1.1071 1.535 1.1074 1.1073 1.5345 1.1071 1.1071 1.5334 1.1063 1.1076 1.5352 1.1069 1.1069 1.5356 1.1084 1.1088 1.5271 1.1076 1.1076 1.1195 1.1125 1.0959 1.0957 1.0959 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 15 15 17 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 2 2 2 13 13 42 14 14 14 44 44 45 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 47 47 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 13 42 43 42 43 43 44 45 46 45 46 46 2 48 48 121.3707 116.3305 121.6631 111.4234 109.8423 109.8464 109.8874 109.9002 105.7872 111.4403 109.8882 109.8822 109.8567 109.851 105.7665 111.436 109.8438 109.8559 109.8893 109.9043 105.7554 111.434 109.8789 109.8851 109.8522 109.8543 105.7814 111.3951 109.8216 109.8163 109.9479 109.9045 105.8038 111.449 109.885 109.882 109.8514 109.8494 105.7676 111.4452 109.8282 109.8785 109.9024 109.9224 105.7051 111.4379 109.8664 109.8644 109.866 109.8644 105.7869 111.3288 109.6749 109.7828 110.178 109.8838 105.8461 111.4993 109.9608 109.9626 109.7776 109.7784 105.6994 112.774 110.2224 109.7445 109.9184 108.6716 105.2229 111.7187 109.8581 109.8571 109.7047 109.7039 105.8284 112.0276 108.521 108.7221 109.8032 110.9292 106.6625 111.6106 111.1907 111.6118 107.4178 107.3614 107.4191 121.5442 123.7902 114.64 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 17 17 17 47 47 47 15 15 47 47 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 42 43 13 42 43 1 48 1 48 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 2 42 43 2 42 43 2 42 43 44 45 46 44 45 46 44 45 46 -114.8401 6.5572 122.2042 56.1645 177.5618 -66.7912 -4.0439 177.7311 -174.5676 7.2074 179.9973 -57.9883 57.9941 57.9869 -179.9986 -64.0162 -57.9733 64.0412 -179.9764 179.9722 -58.0056 57.9225 -58.0435 63.9787 179.9068 57.9739 179.9961 -64.0758 179.9733 -58.0285 57.9683 57.9406 179.9388 -64.0644 -58.0055 63.9927 179.9894 179.9974 -57.9488 58.0021 58.0015 -179.9448 -63.9938 -57.9809 64.0728 -179.9762 179.9972 -57.9914 57.9904 57.9836 179.995 -64.0232 -57.9799 64.0315 -179.9867 179.938 -58.0277 57.8437 57.9573 179.9916 -64.1371 -58.1178 63.9165 179.7878 -179.9981 57.9923 -57.9919 57.9711 -64.0385 179.9773 -57.9725 -179.9821 64.0337 179.8228 -57.9776 57.921 57.8313 -179.969 -64.0704 -58.1082 64.0914 179.99 -179.9957 58.0004 -57.9895 -57.9858 -179.9898 64.0204 57.9981 -64.0058 -179.9957 -178.6899 58.052 -57.3852 59.4017 -63.8564 -179.2936 -56.8467 179.8952 64.458 -179.9941 58.0178 -58.0076 -57.8843 -179.8725 64.1021 57.8934 -64.0947 179.8799 -75.6376 163.706 46.0607 47.7894 -72.8671 169.4876 162.4504 41.7939 -75.8514 60.0726 179.9996 -60.0708 -177.8511 -57.924 62.0056 -62.002 57.9251 177.8547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 66153 LenC2= 9480 LenP2D= 29347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.12D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00169 0.00247 0.00301 0.00305 0.00307 0.00307 0.00307 0.00308 0.00310 0.00311 0.00319 0.00359 0.00402 0.00890 0.01757 0.03354 0.03377 0.03404 0.03405 0.03406 0.03407 0.03407 0.03410 0.03417 0.03451 0.03470 0.03552 0.04255 0.04714 0.04747 0.04766 0.04768 0.04768 0.04769 0.04769 0.04770 0.04772 0.04778 0.04808 0.04871 0.05343 0.05478 0.05560 0.08020 0.08343 0.08410 0.08420 0.08429 0.08434 0.08438 0.08441 0.08442 0.08443 0.08447 0.08450 0.08557 0.09777 0.12128 0.12226 0.12259 0.12277 0.12284 0.12286 0.12288 0.12289 0.12290 0.12293 0.12297 0.12297 0.13073 0.14912 0.15962 0.16003 0.16033 0.16617 0.19212 0.21517 0.21862 0.21904 0.21909 0.21910 0.21910 0.21910 0.21911 0.21919 0.21924 0.22031 0.22480 0.23026 0.24918 0.28914 0.28945 0.28990 0.28993 0.28995 0.28996 0.28998 0.29003 0.29010 0.29045 0.29123 0.29649 0.31717 0.32225 0.32357 0.32703 0.32840 0.32848 0.32856 0.32858 0.32875 0.32888 0.32894 0.32897 0.32901 0.32904 0.32907 0.32908 0.32909 0.32910 0.32912 0.32913 0.32914 0.32919 0.32922 0.32927 0.32936 0.32982 0.33511 0.34007 0.34138 0.34215 0.34331 0.35405 0.45573 0.47459 0.84261 RFO step: Lambda=-6.93828568D-10. 1 2 0.00017128 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.38675 2.78920 2.61161 1.93079 2.92012 2.92034 2.09829 2.09816 2.92038 2.09812 2.09813 2.92017 2.09800 2.09797 2.92017 2.09830 2.09818 2.92022 2.09827 2.09831 2.92064 2.09817 2.09817 2.92061 2.09771 2.09738 2.92021 2.09828 2.09837 2.92034 2.09835 2.09969 2.92149 2.09826 2.09829 2.92292 2.09258 2.09622 2.91780 2.09634 2.09639 2.08576 2.09374 2.09102 2.08946 2.09111 2.10727 2.14232 2.07458 2.06568 1.97826 1.90677 1.90690 1.90668 1.90726 1.85385 1.97899 1.90742 1.90664 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0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00018 0.00018 0.00019 0.00017 0.00017 0.00017 0.00017 0.00017 0.00017 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00006 -0.00002 -0.00003 -0.00007 -0.00003 -0.00004 -0.00006 -0.00003 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 2.38673 2.78920 2.61162 1.93079 2.92012 2.92034 2.09829 2.09816 2.92038 2.09812 2.09813 2.92017 2.09800 2.09798 2.92017 2.09830 2.09818 2.92022 2.09827 2.09831 2.92064 2.09817 2.09817 2.92060 2.09771 2.09738 2.92021 2.09828 2.09837 2.92034 2.09835 2.09970 2.92149 2.09826 2.09829 2.92293 2.09258 2.09621 2.91779 2.09634 2.09639 2.08575 2.09374 2.09102 2.08946 2.09111 2.10728 2.14234 2.07459 2.06565 1.97826 1.90676 1.90690 1.90668 1.90726 1.85385 1.97898 1.90742 1.90664 1.90652 1.90654 1.85355 1.97914 1.90659 1.90642 1.90673 1.90715 1.85362 1.97898 1.90629 1.90715 1.90660 1.90700 1.85362 1.97683 1.90644 1.90691 1.90772 1.90752 1.85442 1.97869 1.90763 1.90666 1.90666 1.90657 1.85346 1.97977 1.90729 1.90746 1.90547 1.90588 1.85375 1.97961 1.90702 1.90609 1.90689 1.90648 1.85353 1.97116 1.89803 1.90617 1.91499 1.90939 1.86080 1.97830 1.90799 1.90887 1.90563 1.90549 1.85339 1.99231 1.91847 1.90527 1.89955 1.88106 1.86247 1.97287 1.90484 1.90435 1.91213 1.91173 1.85414 1.98145 1.85470 1.89766 1.92012 1.91883 1.88800 1.93673 1.94729 1.93733 1.88134 1.87728 1.88103 2.18035 2.14487 1.95795 -1.81560 0.29727 2.32590 1.28818 -2.88214 -0.85351 -0.01568 3.13105 -3.11964 0.02708 3.14109 -1.01077 1.01032 1.01054 -3.14132 -1.12023 -1.01070 1.12063 -3.14147 -3.13719 -1.00610 1.01449 -1.00659 1.12449 -3.13809 1.01480 -3.13730 -1.11670 -3.13588 -1.00528 1.01555 1.01548 -3.13710 -1.11627 -1.00506 1.12554 -3.13680 -3.13910 -1.00842 1.01332 1.01308 -3.13943 -1.11769 -1.00801 1.12267 -3.13877 3.13964 -1.01209 1.00902 1.00922 3.14067 -1.12140 -1.01171 1.11974 3.14085 -3.13610 -1.00570 1.01602 1.01711 -3.13566 -1.11395 -1.00568 1.12473 -3.13674 -3.13513 1.01613 -1.00441 1.01607 -1.11586 -3.13639 -1.00446 -3.13639 1.12626 -3.13209 -1.00198 1.02231 1.01968 -3.13339 -1.10910 -1.00014 1.12997 -3.12893 3.13975 1.00962 -1.01286 -1.01144 -3.14157 1.11914 1.00925 -1.12089 3.13983 -3.09442 1.04891 -0.98836 1.06822 -1.07164 -3.10891 -0.96744 -3.10730 1.13862 -3.13703 1.01367 -1.00542 -1.00559 -3.13807 1.12602 1.01369 -1.11879 -3.13789 -1.10458 3.10288 1.02539 1.04556 -1.03017 -3.10765 3.05912 0.98339 -1.09410 1.04352 -3.14136 -1.04304 -3.11128 -1.01297 1.08535 -1.08396 1.01435 3.11267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.000801 0.000171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.646069e-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 R44 R45 R46 R47 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 15 17 47 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 42 43 44 45 46 48 1.263 1.476 1.382 1.0217 1.5453 1.5454 1.1104 1.1103 1.5454 1.1103 1.1103 1.5453 1.1102 1.1102 1.5453 1.1104 1.1103 1.5453 1.1104 1.1104 1.5455 1.1103 1.1103 1.5455 1.1101 1.1099 1.5453 1.1104 1.1104 1.5454 1.1104 1.1111 1.546 1.1104 1.1104 1.5467 1.1073 1.1093 1.544 1.1093 1.1094 1.1037 1.108 1.1065 1.1057 1.1066 1.1151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 15 15 17 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 2 2 2 13 13 42 14 14 14 44 44 45 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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114.151 109.9206 109.1639 108.8358 107.7771 106.7116 113.0369 109.1392 109.1113 109.5567 109.5338 106.2343 113.528 106.268 108.7274 110.0161 109.9401 108.1735 110.9667 111.5714 111.0004 107.7927 107.5606 107.7754 124.9249 122.8907 112.1837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 17 17 17 47 47 47 15 15 47 47 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 42 43 13 42 43 1 48 1 48 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 2 42 43 2 42 43 2 42 43 44 45 46 44 45 46 44 45 -104.0395 17.021 133.2524 73.7908 -165.1487 -48.9173 -0.9001 179.3939 -178.7409 1.5531 179.9744 -57.9099 57.8898 57.9025 -179.9817 -64.182 -57.9058 64.21 -179.9903 -179.7446 -57.6421 58.1294 -57.67 64.4325 -179.796 58.147 -179.7506 -63.979 -179.673 -57.5984 58.187 58.1828 -179.7426 -63.9572 -57.5853 64.4894 -179.7252 -179.8511 -57.7721 58.0648 58.0511 -179.8699 -64.033 -57.7485 64.3305 -179.8326 179.8887 -57.9882 57.8127 57.8242 179.9473 -64.2518 -57.9666 64.1565 179.9574 -179.6864 -57.622 58.2136 58.2755 -179.66 -63.8245 -57.6217 64.4428 -179.7217 -179.6314 58.2184 -57.5499 58.2148 -63.9354 -179.7037 -57.5526 -179.7028 64.5289 -179.4568 -57.41 58.5724 58.4214 -179.5317 -63.5494 -57.3062 64.7406 -179.277 179.8938 57.8459 -58.033 -57.9519 -179.9998 64.1212 57.8249 -64.223 179.8981 -177.3073 60.0878 -56.6394 61.1948 -61.4101 -178.1373 -55.4399 -178.0447 65.228 -179.7393 58.079 -57.607 -57.6162 -179.7979 64.5161 58.0795 -64.1022 -179.7882 -63.2846 177.7828 58.7523 59.9101 -59.0225 -178.053 175.2782 56.3456 -62.6849 59.7923 -179.9835 -59.7584 -178.26 -58.0358 62.1893 -62.1031 58.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,2,1/CRV:15.3,17.1/rA:48O1NCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283318 0.000000 10.021446 8.052932 0.000000 11.262206 9.396641 1.534687 0.000000 8.758998 6.934067 1.534658 2.535934 0.000000 12.529325 10.559469 2.536203 1.534675 3.901080 0.000000 7.532439 5.573280 2.536143 3.901077 1.534710 5.072346 0.000000 13.777500 11.890258 3.901208 2.536103 5.072036 1.534680 6.398937 0.000000 6.282453 4.553369 3.900680 5.071389 2.535455 6.398391 1.534572 7.607492 0.000000 15.046759 13.077550 5.072545 3.901296 6.399007 2.536342 7.608687 1.534691 8.917950 0.000000 5.089266 3.183392 5.072553 6.398891 3.901078 7.608755 2.536410 8.918463 1.534952 10.145096 0.000000 16.299158 14.398674 6.398958 5.072101 7.608034 3.901137 8.918348 2.535998 10.143489 1.534466 11.445268 0.000000 3.885670 2.502676 6.396521 7.605106 5.069173 8.915807 3.899148 10.141208 2.533720 11.442673 1.533441 12.677206 0.000000 17.570622 15.602619 7.609925 6.400171 8.919564 5.073722 10.146067 3.902210 11.445872 2.537380 12.682475 1.535244 13.973937 0.000000 2.814763 1.482465 7.628112 8.934263 6.413503 10.164273 5.092053 11.461926 3.913115 12.700589 2.555889 13.992564 1.535605 15.237949 0.000000 18.823168 16.913268 8.916170 7.606709 10.142642 6.396386 11.443104 5.070608 12.678097 3.897721 13.973527 2.534616 15.211815 1.527131 16.523061 0.000000 1.220160 1.394452 9.282958 10.575840 8.117864 11.771130 6.830099 13.063766 5.728686 14.276277 4.470337 15.567190 3.552504 16.791829 2.508881 18.077855 0.000000 10.256984 8.221635 1.107129 2.175880 2.176433 2.766936 2.768001 4.194978 4.195484 5.191710 5.193238 6.582150 6.580740 7.689949 7.708203 9.047933 9.523625 0.000000 9.984052 7.940601 1.107063 2.175883 2.176548 2.766864 2.767620 4.194670 4.195338 5.191445 5.192344 6.581787 6.581288 7.689602 7.715594 9.047556 9.142523 1.765854 0.000000 11.210890 9.443095 2.176457 1.107113 2.767320 2.176042 4.195227 2.766657 5.190846 4.194831 6.581953 5.190883 7.685281 6.582824 9.067076 7.686886 10.533038 3.093152 2.539727 0.000000 11.454639 9.680580 2.176400 1.107140 2.767284 2.175991 4.195458 2.767097 5.191015 4.195058 6.582663 5.191306 7.684861 6.583147 9.060805 7.687290 10.865454 2.539458 3.093100 1.765662 0.000000 9.005190 7.314263 2.175939 2.766799 1.107216 4.194716 2.176568 5.191190 2.766908 6.581994 4.195626 7.687846 5.188076 9.051555 6.588623 10.203056 8.491815 2.539319 3.093285 3.090238 2.535822 0.000000 8.693508 6.997549 2.176053 2.766305 1.107159 4.194492 2.176719 5.190472 2.766957 6.581511 4.195100 7.687080 5.189119 9.050944 6.597793 10.202276 8.062685 3.093287 2.540276 2.535359 3.089316 1.765630 0.000000 12.718728 10.688952 2.767819 2.176313 4.195562 1.107093 5.192492 2.175975 6.582517 2.767221 7.690011 4.194926 9.049106 5.193037 10.224754 6.578795 11.962096 2.536344 3.090570 3.093158 2.539352 4.394432 4.735983 0.000000 12.499255 10.473855 2.767424 2.176371 4.195368 1.107065 5.191865 2.175980 6.582083 2.767212 7.688967 4.194950 9.049126 5.193013 10.229882 6.578835 11.660517 3.090022 2.535876 2.539979 3.093161 4.736016 4.394655 1.765760 0.000000 7.483103 5.410191 2.766187 4.193983 2.175540 5.190618 1.107001 6.581075 2.177035 7.687624 2.768454 9.049583 4.195689 10.205155 5.222663 11.544955 6.638459 3.090173 2.535439 4.393677 4.735416 3.092969 2.539822 5.370665 5.071316 0.000000 7.842805 5.814006 2.766617 4.194550 2.175637 5.191242 1.107223 6.581926 2.176647 7.688449 2.769146 9.050535 4.194024 10.206091 5.210842 11.545957 7.153465 2.536198 3.090119 4.735759 4.394383 2.539135 3.093204 5.072541 5.370456 1.766073 0.000000 13.735342 11.926740 4.195362 2.767493 5.191588 2.176392 6.582271 1.107089 7.687535 2.175971 9.050529 2.766765 10.201314 4.195626 11.565545 5.190710 13.028867 4.736123 4.394289 2.535794 3.090516 5.370656 5.071152 3.093155 2.539713 6.709893 6.939253 0.000000 13.935331 12.116031 4.195591 2.767444 5.191736 2.176363 6.582740 1.107102 7.687896 2.175956 9.051394 2.766750 10.201286 4.195651 11.560990 5.190678 13.299412 4.394938 4.736040 3.089705 2.536202 5.072024 5.369632 2.539604 3.093132 6.938857 6.711323 1.765626 0.000000 6.621752 5.113910 4.194073 5.190275 2.766202 6.581062 2.175799 7.687061 1.107396 9.049711 2.177083 10.203116 2.764073 11.548611 4.194022 12.726117 6.247649 4.393925 4.735791 5.369762 5.070948 2.535127 3.089872 6.710393 6.938782 3.093614 2.538991 7.809342 7.607150 0.000000 6.192029 4.651004 4.193945 5.189311 2.765478 6.580542 2.176366 7.685883 1.107292 9.048898 2.177262 10.201851 2.766546 11.547624 4.209411 12.724809 5.651715 4.735796 4.394818 5.069819 5.368151 3.088163 2.534461 6.938688 6.710333 2.541688 3.093779 7.605612 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5.193226 11.983489 11.825702 4.425813 4.800620 13.084020 12.933304 3.215349 2.606093 14.374077 14.511792 3.094045 2.512624 15.641435 15.509786 1.791267 0.000000 18.950811 17.315676 9.239199 7.861202 10.422405 6.722473 11.783943 5.318214 12.990365 4.283243 14.342107 2.844158 15.557819 2.197978 16.912262 1.106519 18.303622 9.321220 9.502037 7.991504 7.776404 10.355770 10.523252 6.838706 7.076057 11.992194 11.847560 5.503572 5.197064 12.934965 13.073429 4.815356 4.469570 14.505422 14.396806 2.615275 3.168414 15.650274 15.497435 3.108329 2.547565 17.732267 16.964321 0.000000 19.668494 17.979504 9.944980 8.674187 11.251294 7.362864 12.527520 6.100921 13.829300 4.781750 15.110801 3.540890 16.404239 2.204985 17.704301 1.105696 18.945286 10.015972 10.026793 8.798496 8.786774 11.335670 11.349055 7.461451 7.469776 12.593453 12.583952 6.272031 6.264357 13.896281 13.910093 4.940737 4.937214 15.156842 15.161774 3.818732 3.821068 16.491699 16.447340 2.530446 2.530643 18.578202 17.757973 1.787364 0.000000 18.763752 17.220790 9.249924 7.868312 10.432920 6.729389 11.797866 5.321548 13.003287 4.286339 14.358571 2.844433 15.571654 2.198443 16.935947 1.106569 18.114905 9.501616 9.345754 7.796170 7.983029 10.516498 10.380469 7.074491 6.856384 11.874738 11.995978 5.209296 5.495222 13.067833 12.962716 4.477898 4.814809 14.414146 14.525382 3.162689 2.619316 15.558758 15.609386 2.548989 3.108497 17.757429 17.085806 1.785425 1.787208 0.000000 3.233016 1.021728 7.684600 9.134514 6.721435 10.198088 5.241260 11.622285 4.504300 12.740209 3.043480 14.145514 2.965503 15.296539 2.162971 16.682149 2.072462 7.750697 7.483251 9.275119 9.491403 7.202325 6.907754 10.244213 10.050572 4.937814 5.341298 11.737205 11.901582 5.197408 4.773568 12.626176 12.772226 2.485066 3.221465 14.374192 14.246473 3.328791 3.951007 15.201703 15.316980 2.991187 2.464351 16.911776 17.497353 16.807223 0.000000 2.090055 2.077786 9.423854 10.788465 8.400368 11.887956 7.048581 13.252310 6.174462 14.395813 4.892617 15.756913 4.365707 16.928004 3.455190 18.279132 1.115120 9.662375 9.118381 10.744762 11.209314 8.937019 8.340521 12.074063 11.650060 6.632819 7.367752 13.221028 13.594229 6.887869 6.088313 14.203321 14.544869 4.277670 5.348795 16.044200 15.737178 4.205787 5.332244 16.764438 17.048603 3.643493 4.113637 18.563524 19.107481 18.301676 2.292336 0.000000 2.5831881 0.0572591 0.0570014 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= 208 209 209 209 209 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 13530 NPrTT= 66153 LenC2= 9424 LenP2D= 29097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.11D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 205 205 205 205 208 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -718.664064251147 -718.706265083258 -0.042200832111 -719.012642851319 -0.306377768061 -717.612357932846 1.400284918472 -719.030822060966 -1.418464128120 -719.182582381532 -0.151760320565 -719.183679327237 -0.001096945705 -719.184849570357 -0.001170243120 -719.184855583622 -0.000006013265 -719.184715702485 0.000139881136 -719.184715737714 -0.000000035228 -719.184715789486 -0.000000051773 -719.184715859896 -0.000000070410 -719.184715870207 -0.000000010311 -719.184715870588 -0.000000000382 -719.184715870598 -0.000000000009 -719.184715871 16 7.157480267070e+02 -3.848466686120e+03 1.324692876345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777360. IVT= 182902 IEndB= 182902 NGot= 939524096 MDV= 574071289 LenX= 574071289 LenY= 574017024 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50170061e+00 -2.76744378e-01 -6.78996076e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046246167 0.028814562 0.035274777 0.004437333 0.004643342 0.004965203 -0.000185795 0.001843553 0.006708161 0.000149504 -0.001746139 -0.006694144 0.000201692 -0.001686552 -0.006503645 -0.000238673 0.001799128 0.006742945 -0.000234735 0.001907747 0.006413220 0.000095933 -0.001731858 -0.006596407 0.000341463 -0.002445439 -0.006013077 -0.000367795 0.001686968 0.006422072 0.000452996 0.002735840 0.005316779 -0.001101106 -0.001662872 -0.006002397 0.001851254 0.003786987 0.000734582 -0.001118615 0.000030872 0.000677205 0.012082119 0.004087896 0.002953292 -0.005702898 -0.000971572 -0.002159897 -0.042436121 -0.013163724 -0.031221452 -0.000110612 0.001972166 -0.000590889 0.000151335 -0.002023566 0.000531684 0.000147192 -0.001992315 0.000579478 -0.000111448 0.001953262 -0.000563473 -0.000101033 0.001890378 -0.000602319 0.000148082 -0.001969490 0.000528873 -0.000112915 0.001993616 -0.000613724 0.000154997 -0.002018045 0.000525853 0.000135345 -0.002082048 0.000504188 -0.000085527 0.001894902 -0.000551555 0.000164467 -0.001990175 0.000607923 -0.000099952 0.001982419 -0.000535754 0.000314404 0.001730345 -0.000825005 0.000192109 -0.001822225 0.000431160 0.000121819 -0.002017930 0.000498570 -0.000146551 0.001986246 -0.000643397 -0.000930520 -0.003471950 -0.000187573 0.000096518 0.001703420 -0.000328948 -0.000153578 0.002176874 -0.000502325 0.000137806 -0.002142654 0.000734459 0.001518053 -0.000943544 -0.001199702 -0.001132451 0.000994040 -0.002157150 0.000953695 -0.001132242 0.000334232 0.000774662 0.001258282 -0.000360520 -0.004399601 -0.009594888 -0.005639817 -0.001705415 -0.000444075 0.002328791 0.000106110 0.006520325 0.002120942 -0.006335781 -0.001314725 -0.003113813 0.000807779 -0.004464460 0.005180744 -0.002301326 -0.008261798 -0.004833933 -0.002670385 -0.008298883 -0.002674216 0.046246167 0.007677966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -719.193652109650 -719.193783137419 -0.000131027769 -719.194041849052 -0.000258711633 -719.194041620437 0.000000228616 -719.194042012868 -0.000000392431 -719.194042118954 -0.000000106086 -719.194042136980 -0.000000018026 -719.194042137559 -0.000000000578 -719.194042137671 -0.000000000113 -719.194042137679 -0.000000000008 -719.194042138 10 7.152256203259e+02 -3.828425238361e+03 1.314960461489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777360. IVT= 182902 IEndB= 182902 NGot= 939524096 MDV= 574071289 LenX= 574071289 LenY= 574017024 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.731849 -14.029118 -9.991733 -9.933787 -9.897404 -9.896878 -9.891624 -9.889422 -9.887060 -9.885916 -9.885500 -9.884747 -9.884134 -9.883567 -9.883197 -9.882848 -9.877316 -0.939949 -0.843841 -0.735020 -0.726010 -0.713076 -0.695364 -0.673724 -0.648628 -0.620323 -0.589984 -0.562797 -0.544561 -0.524815 -0.516023 -0.511749 -0.507037 -0.504858 -0.483815 -0.433926 -0.425703 -0.416517 -0.405003 -0.394414 -0.388675 -0.382575 -0.376046 -0.370613 -0.363458 -0.357193 -0.349328 -0.341139 -0.340661 -0.336289 -0.325728 -0.319665 -0.312842 -0.306342 -0.301863 -0.295830 -0.288792 -0.285649 -0.280090 -0.279337 -0.276194 -0.274454 -0.274016 -0.270763 -0.269119 -0.249038 -0.216271 -0.200514 -0.022753 0.048300 0.079945 0.085353 0.085754 0.089534 0.092023 0.095875 0.107148 0.108847 0.111273 0.123948 0.125578 0.132700 0.141015 0.143323 0.147621 0.149125 0.150315 0.155700 0.158615 0.160266 0.170162 0.171760 0.176224 0.178856 0.181129 0.182836 0.186765 0.192040 0.192852 0.194678 0.197600 0.198058 0.201841 0.206526 0.212934 0.218397 0.221541 0.227824 0.232012 0.236448 0.242071 0.247055 0.248078 0.253093 0.262577 0.270780 0.277613 0.280979 0.292457 0.300103 0.302588 0.306659 0.307486 0.309837 0.311140 0.317782 0.327330 0.330467 0.337930 0.349157 0.354537 0.359473 0.364002 0.372917 0.375387 0.386518 0.390195 0.390906 0.403397 0.414162 0.420348 0.437488 0.443254 0.461310 0.466258 0.473951 0.481123 0.493511 0.496704 0.505741 0.513776 0.520722 0.522296 0.522810 0.543890 0.552143 0.557130 0.574584 0.593625 0.595221 0.637965 0.671036 0.686278 0.737530 0.755963 0.796236 0.810491 0.831223 0.838989 0.858067 0.873259 0.881606 0.912961 0.938012 0.949065 0.955360 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0.05040 0.20276 0.15054 1.17431 0.81421 0.72347 0.61938 0.85892 0.91065 0.88182 0.04985 0.20294 0.14978 1.17431 0.81421 0.72351 0.61874 0.85973 0.90961 0.88148 0.05050 0.20173 0.15085 1.17431 0.81421 0.72340 0.61933 0.86000 0.90968 0.88137 0.05137 0.19888 0.15158 1.17431 0.81421 0.72356 0.61861 0.85937 0.90983 0.88160 0.04985 0.19999 0.15079 1.17431 0.81421 0.72362 0.62116 0.85700 0.91242 0.88245 0.04365 0.19946 0.14868 1.17431 0.81422 0.72386 0.61771 0.85989 0.90947 0.88151 0.04712 0.19445 0.15008 1.17431 0.81423 0.72377 0.61484 0.86208 0.90907 0.88081 0.05480 0.19591 0.15423 1.17432 0.81423 0.72487 0.61182 0.85881 0.90928 0.88098 0.04096 0.19193 0.14627 1.17431 0.81422 0.72557 0.61359 0.84963 0.92064 0.88556 0.02826 0.19475 0.14440 1.17431 0.81428 0.72448 0.60696 0.85308 0.91182 0.88360 0.04717 0.19206 0.14883 1.17431 0.81427 0.73040 0.64676 0.93075 0.77543 0.92785 0.13145 0.08860 0.19122 1.17427 0.81436 0.72498 0.68411 0.88242 0.91472 0.90131 0.16632 0.23117 0.20297 1.17457 0.81441 0.79770 0.35069 0.78334 0.90476 0.81524 0.13286 0.15868 0.11746 0.51392 0.29287 0.51393 0.29243 0.51387 0.29184 0.51389 0.29253 0.51383 0.29197 0.51381 0.29106 0.51388 0.29362 0.51391 0.29294 0.51385 0.29409 0.51385 0.29361 0.51379 0.29381 0.51379 0.29447 0.51347 0.29308 0.51346 0.28817 0.51369 0.29681 0.51367 0.29745 0.51469 0.29469 0.51357 0.29592 0.51354 0.29899 0.51354 0.29852 0.51190 0.26668 0.51210 0.28763 0.51419 0.29102 0.51419 0.29131 0.50799 0.23050 0.51405 0.27425 0.51096 0.27939 0.51142 0.27360 0.51094 0.27931 0.49716 0.20005 0.51192 0.32190 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267548 -0.304879 -0.386155 -0.385867 -0.385342 -0.384689 -0.384142 -0.382129 -0.376964 -0.372622 -0.384033 -0.353480 -0.350936 -0.356592 -0.411048 -0.696610 -0.049696 0.193208 0.193638 0.194284 0.193587 0.194205 0.195130 0.192499 0.193150 0.192066 0.192545 0.192408 0.191741 0.193450 0.198366 0.189499 0.188880 0.190622 0.190514 0.187466 0.187945 0.221422 0.200272 0.194785 0.194505 0.261503 0.211699 0.209647 0.214981 0.209753 0.302789 0.166177 0.00000 -1.35467169e+00 1.72181323e-01 -1.12962566e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4432 0.4376 -2.8712 4.5046 -163.1081 -105.1657 -109.7940 4.7114 -22.6821 2.9788 -37.0855 20.8569 16.2286 4.7114 -22.6821 2.9788 -507.1953 -11.3056 0.6885 38.8981 48.6229 -191.6439 22.7391 -3.6728 -3.6964 32.3401 -30310.4538 -434.9472 -372.3415 484.8254 -1431.2282 -91.9151 -5.8808 14.1563 -25.4996 -3848.2250 -4072.1388 -132.3159 224.1091 -32.4415 -17.4042 0 -719.1940421 2.639E-9 3.695E-6 -27.5721447,15.5065887,12.065556,3.5027927,-16.8635522,2.2146908 C01 [X(C15H31N1O1)] -1.3546717 0.1721813 -1.1296257 @ -0.000007290 -0.000007812 -0.000002071 -0.000000641 0.000004304 0.000009694 0.000001241 0.000000699 -0.000000259 -0.000000865 0.000000268 -0.000000643 -0.000001645 -0.000000650 0.000001167 0.000000398 0.000001967 -0.000002159 0.000001760 -0.000001057 0.000001945 0.000000014 0.000001612 -0.000002772 -0.000001863 -0.000002431 0.000002523 -0.000000508 0.000002920 -0.000003856 -0.000002058 -0.000002665 0.000005325 0.000000792 0.000002860 -0.000005269 -0.000000948 0.000000137 0.000007438 -0.000001656 0.000004702 -0.000005662 0.000002111 -0.000001529 0.000001641 0.000001720 0.000003060 -0.000008280 0.000009695 -0.000002828 0.000017287 0.000000921 0.000001542 0.000000546 0.000000158 0.000000045 -0.000001163 -0.000001247 -0.000000947 -0.000001170 0.000000297 0.000000427 0.000000034 0.000000840 -0.000000599 0.000002012 -0.000001331 -0.000002355 0.000000988 0.000001093 0.000002850 -0.000001682 0.000000056 0.000001160 -0.000003138 0.000000433 -0.000000757 0.000001422 0.000000840 -0.000000037 0.000002202 -0.000001289 0.000000454 -0.000003199 -0.000000128 0.000001482 -0.000002070 0.000001469 -0.000001655 0.000003109 -0.000001181 -0.000003177 0.000003075 0.000000043 0.000002466 -0.000005125 0.000001193 0.000004106 -0.000003940 0.000001867 -0.000001580 0.000003675 0.000001243 -0.000000834 0.000003784 -0.000000472 0.000002745 -0.000004247 -0.000001297 0.000001856 -0.000005118 -0.000001745 -0.000005974 0.000005681 -0.000000063 -0.000005085 0.000006788 0.000000389 0.000003851 -0.000006996 0.000001142 0.000004904 -0.000006252 -0.000002164 -0.000008433 0.000004985 0.000001116 -0.000001752 0.000006126 -0.000000236 0.000004732 -0.000005535 -0.000000658 0.000005100 -0.000008621 -0.000002002 0.000002717 -0.000006939 0.000002631 -0.000004580 0.000003558 -0.000002175 -0.000006226 0.000001162 210.1665999999999 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,2,1/CRV:15.3,17.1/rA:48O1NCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000244443 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C15H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,2,1/CRV:15.3,17.1/rA:48O1NCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26855.inp" -scrdir="/scratch/" chk=000244443-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 000244443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000034 0.093602 0.019297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.430865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.0451373114 232 532 232 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,2,1/CRV:15.3,17.1/rA:48O1NCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345999 0.000000 9.847515 8.085644 0.000000 11.106554 9.474686 1.545261 0.000000 8.588872 6.971935 1.545377 2.582381 0.000000 12.379285 10.640713 2.583014 1.545400 3.966015 0.000000 7.353262 5.558017 2.583145 3.965961 1.545288 5.166154 0.000000 13.650458 12.012739 3.966287 2.583031 5.165405 1.545287 6.512826 0.000000 6.127624 4.562116 3.965247 5.163522 2.581143 6.511412 1.545314 7.746539 0.000000 14.930061 13.207382 5.165906 3.966418 6.512559 2.582903 7.749030 1.545538 9.078332 0.000000 4.951584 3.125239 5.166950 6.512479 3.965709 7.749951 2.583811 9.080095 1.545518 10.332811 0.000000 16.208876 14.567902 6.513409 5.166709 7.749062 3.966606 9.080603 2.583691 10.330180 1.545308 11.655003 0.000000 3.829754 2.528566 6.507530 7.740040 5.157676 9.073777 3.962566 10.323051 2.576557 11.647343 1.545377 12.906687 0.000000 17.491791 15.779989 7.748834 6.513469 9.079984 5.165856 10.331931 3.967108 11.652559 2.582968 12.915686 1.545984 14.224497 0.000000 2.910809 1.475983 7.761818 9.087263 6.518736 10.344670 5.178882 11.662551 3.970207 12.927390 2.595487 14.241097 1.546743 15.510130 0.000000 18.768897 17.126183 9.075193 7.743947 10.326272 6.508086 11.649273 5.160951 12.907364 3.961801 14.226874 2.577269 15.483855 1.544031 16.814907 0.000000 1.263011 1.382003 9.124188 10.462808 7.980518 11.649880 6.644974 12.986330 5.592770 14.197664 4.292493 15.531482 3.497609 16.757569 2.509024 18.082529 0.000000 10.130690 8.209922 1.110364 2.179928 2.179967 2.811612 2.809915 4.252246 4.252974 5.282063 5.283189 6.688592 6.689021 7.823901 7.836667 9.199138 9.351827 0.000000 9.748912 7.974109 1.110300 2.179979 2.180347 2.811732 2.814138 4.255749 4.254430 5.285852 5.289052 6.696179 6.689186 7.831633 7.854857 9.210301 8.946378 1.776038 0.000000 11.013992 9.557873 2.180347 1.110277 2.811423 2.179805 4.255273 2.813599 5.281981 4.255917 6.693403 5.289050 7.817777 6.696845 9.220478 7.828991 10.434293 3.095770 2.535973 0.000000 11.352612 9.754715 2.179775 1.110283 2.810568 2.179821 4.251773 2.808944 5.280190 4.251698 6.688069 5.280106 7.817003 6.688364 9.204298 7.816522 10.783191 2.535040 3.095382 1.775749 0.000000 8.907181 7.351149 2.179786 2.808586 1.110215 4.251714 2.179818 5.279304 2.810329 6.687835 4.251464 7.822339 5.275529 9.203759 6.684326 10.377981 8.398855 2.536697 3.095563 3.130951 2.579433 0.000000 8.465991 7.081367 2.179649 2.812239 1.110200 4.254329 2.180115 5.286131 2.808327 6.694083 4.253533 7.832934 5.271437 9.213890 6.700720 10.392030 7.939833 3.095218 2.533916 2.584349 3.136201 1.775687 0.000000 12.602563 10.732015 2.808846 2.179703 4.251700 1.110374 5.280336 2.179840 6.688183 2.810654 7.825049 4.251522 9.202302 5.280618 10.398093 6.683117 11.825523 2.580117 3.130837 3.095160 2.536771 4.444554 4.786689 0.000000 12.303440 10.559283 2.814203 2.180298 4.255825 1.110309 5.288385 2.180088 6.693923 2.812100 7.834901 4.256430 9.207590 5.286117 10.417703 6.691689 11.513890 3.138630 2.586135 2.533836 3.095569 4.788018 4.447114 1.775900 0.000000 7.219671 5.391776 2.810466 4.254164 2.179701 5.284267 1.110355 6.693918 2.180675 7.829983 2.816345 9.213595 4.252366 10.394870 5.314662 11.755922 6.396906 3.130228 2.584538 4.449854 4.786672 3.095198 2.536183 5.457370 5.170667 0.000000 7.730023 5.739895 2.813194 4.253509 2.180073 5.284822 1.110379 6.690645 2.180545 7.827291 2.811066 9.206852 4.254467 10.388530 5.291521 11.745844 6.956759 2.582873 3.140511 4.789201 4.442798 2.534230 3.095672 5.162984 5.469793 1.776470 0.000000 13.579098 12.082386 4.256881 2.813049 5.286326 2.180541 6.696181 1.110301 7.829085 2.180046 9.214158 2.814794 10.384744 4.257219 11.770164 5.282819 12.967402 4.789242 4.452158 2.586905 3.132294 5.459507 5.171247 3.095843 2.535916 6.823726 7.046436 0.000000 13.848638 12.231677 4.251652 2.810806 5.281006 2.179825 6.687922 1.110304 7.822117 2.179981 9.203794 2.809540 10.377968 4.252619 11.750777 5.274165 13.242900 4.441817 4.787695 3.136955 2.579393 5.158819 5.463970 2.535432 3.095492 7.041696 6.809244 1.775729 0.000000 6.566620 5.125049 4.251801 5.278089 2.807416 6.687880 2.180136 7.820836 1.110059 9.203340 2.178978 10.383203 2.806146 11.747646 4.239106 12.946747 6.176078 4.447163 4.787449 5.455212 5.158669 2.579240 3.127043 6.812189 7.042909 3.096033 2.537954 7.943987 7.738049 0.000000 5.951817 4.724337 4.253433 5.284042 2.812134 6.691806 2.180137 7.829160 1.109885 9.210383 2.179135 10.394743 2.797650 11.758212 4.261192 12.961473 5.531092 4.787581 4.444926 5.166628 5.463650 3.138021 2.582279 7.041170 6.816868 2.533967 3.095891 7.753522 7.949340 1.775390 0.000000 14.870318 13.145418 5.288553 4.256443 6.695868 2.814169 7.834465 2.180355 9.213235 1.110360 10.400167 2.180057 11.755137 2.811788 12.989436 4.252287 14.089599 5.467095 5.172706 4.448858 4.788245 7.043692 6.820415 3.137633 2.586583 7.757222 7.957257 2.533850 3.095677 9.467506 9.304269 0.000000 15.111194 13.276342 5.278461 4.250949 6.686781 2.808123 7.821439 2.179702 9.202069 1.110409 10.384991 2.179792 11.743724 2.810448 12.965886 4.248555 14.337384 5.158486 5.457609 4.787121 4.443502 6.809188 7.041001 2.578381 3.130699 7.943154 7.741334 3.095280 2.537048 9.290712 9.463482 1.775907 0.000000 4.759205 2.822915 5.274261 6.683359 4.244683 7.819781 2.800850 9.202394 2.173648 10.384578 1.110401 11.750517 2.186165 12.957200 2.860123 14.305978 3.904073 5.448841 5.160333 6.811800 7.032114 4.778157 4.440547 7.935110 7.746451 2.575800 3.121142 9.299926 9.455748 3.090169 2.530744 10.332986 10.467041 0.000000 5.495916 3.442516 5.290576 6.694511 4.255716 7.834184 2.817646 9.211813 2.180274 10.396124 1.111110 11.757133 2.182532 12.965410 2.810834 14.309644 4.764584 5.170875 5.477554 7.047870 6.811538 4.441896 4.789941 7.750957 7.965204 3.149537 2.588032 9.475056 9.293771 2.529748 3.095130 10.499078 10.329273 1.781338 0.000000 16.374962 14.747421 6.689891 5.283826 7.825671 4.253531 9.205647 2.813070 10.385810 2.180871 11.750157 1.110353 12.949345 2.179715 14.311885 2.801466 15.745302 6.808955 7.045177 5.468283 5.161195 7.740601 7.953663 4.442793 4.789720 9.467970 9.291601 3.139623 2.581817 10.319819 10.484810 3.096232 2.536334 11.948519 11.819633 0.000000 16.155021 14.631643 6.699720 5.290219 7.835468 4.259167 9.218668 2.815330 10.397763 2.181534 11.765567 1.110369 12.961771 2.179611 14.335248 2.804970 15.522020 7.047316 6.828619 5.176883 5.462801 7.949724 7.761204 4.790382 4.454627 9.314417 9.474077 2.589992 3.134182 10.481347 10.343467 2.536723 3.096535 11.833209 11.970218 1.775777 0.000000 3.513993 2.779384 6.704374 7.842521 5.299500 9.222147 4.266015 10.406294 2.829785 11.769003 2.186438 12.979239 1.107344 14.329856 2.173611 15.549637 3.363885 7.056905 6.823200 7.762640 7.968242 5.486021 5.178307 9.479059 9.311032 4.449887 4.801490 10.349544 10.498841 3.163924 2.596085 11.841652 11.967409 2.532368 3.100832 13.052578 12.939505 0.000000 4.501430 3.452558 6.674720 7.802552 5.260205 9.189039 4.241457 10.364558 2.791617 11.732373 2.178105 12.934843 1.109270 14.289556 2.161153 15.502414 4.375728 6.807626 7.029258 7.917763 7.721132 5.141773 5.428324 9.284092 9.452278 4.778342 4.446554 10.454434 10.300488 2.562665 3.099600 11.942848 11.803357 3.097977 2.543214 12.882260 13.012287 1.778516 0.000000 17.440372 15.728002 7.830752 6.693222 9.211717 5.284786 10.395842 4.253588 11.757441 2.810705 12.969352 2.178366 14.312436 1.109336 15.561618 2.182057 16.665837 7.949992 7.755483 6.819851 7.040692 9.464760 9.305134 5.461741 5.169389 10.339966 10.486768 4.446968 4.785725 11.955111 11.831128 2.582824 3.133832 12.915698 13.048051 3.093520 2.532017 14.388926 14.462322 0.000000 17.640501 15.831581 7.818509 6.685088 9.200068 5.276443 10.380455 4.249582 11.743431 2.806583 12.951532 2.178023 14.297672 1.109362 15.536275 2.181782 16.869874 7.735296 7.942475 7.041021 6.806978 9.287010 9.463281 5.155216 5.456292 10.474257 10.318114 4.786254 4.442244 11.810719 11.951710 3.129445 2.576849 13.017252 12.906009 2.534563 3.093220 14.487370 14.342275 1.774657 0.000000 2.456997 2.075928 8.660807 9.920869 7.338887 11.236357 6.091098 12.503591 4.758619 13.814507 3.538897 15.086938 2.186170 16.394227 1.103737 17.663875 2.556003 8.777550 8.798478 9.999721 9.980668 7.422656 7.442990 11.323972 11.345636 6.283362 6.256408 12.569641 12.548000 4.888561 4.917248 13.906909 13.881740 3.865923 3.811178 15.122324 15.147505 2.502558 2.469663 16.471780 16.445030 0.000000 3.777238 2.110970 7.857908 9.227193 6.707579 10.420081 5.314724 11.774032 4.265589 12.989521 2.843786 14.333441 2.188350 15.562556 1.107958 16.893609 3.282711 7.775542 8.002356 9.488671 9.297485 6.807915 7.060638 10.355271 10.532889 5.522441 5.193225 11.983488 11.825702 4.425812 4.800621 13.084019 12.933304 3.215348 2.606093 14.374076 14.511792 3.094045 2.512623 15.641435 15.509786 1.791267 0.000000 18.950811 17.315676 9.239199 7.861202 10.422405 6.722473 11.783943 5.318214 12.990364 4.283243 14.342107 2.844158 15.557818 2.197977 16.912261 1.106519 18.303622 9.321220 9.502037 7.991504 7.776403 10.355769 10.523252 6.838707 7.076057 11.992194 11.847560 5.503572 5.197063 12.934965 13.073428 4.815356 4.469570 14.505421 14.396806 2.615275 3.168414 15.650273 15.497434 3.108329 2.547565 17.732268 16.964321 0.000000 19.668494 17.979505 9.944980 8.674187 11.251294 7.362864 12.527520 6.100921 13.829300 4.781751 15.110801 3.540890 16.404238 2.204985 17.704300 1.105696 18.945287 10.015973 10.026793 8.798496 8.786774 11.335670 11.349056 7.461451 7.469776 12.593453 12.583953 6.272031 6.264357 13.896281 13.910093 4.940738 4.937214 15.156842 15.161774 3.818732 3.821068 16.491700 16.447340 2.530446 2.530643 18.578202 17.757973 1.787364 0.000000 18.763752 17.220790 9.249924 7.868312 10.432920 6.729389 11.797866 5.321548 13.003286 4.286340 14.358571 2.844433 15.571654 2.198442 16.935946 1.106569 18.114905 9.501616 9.345755 7.796170 7.983029 10.516497 10.380469 7.074492 6.856384 11.874737 11.995978 5.209296 5.495222 13.067834 12.962716 4.477898 4.814809 14.414145 14.525382 3.162689 2.619315 15.558758 15.609386 2.548989 3.108497 17.757429 17.085806 1.785424 1.787208 0.000000 3.233016 1.021728 7.684599 9.134513 6.721434 10.198087 5.241260 11.622285 4.504300 12.740208 3.043479 14.145514 2.965503 15.296539 2.162971 16.682148 2.072463 7.750696 7.483250 9.275119 9.491403 7.202325 6.907753 10.244212 10.050571 4.937814 5.341297 11.737204 11.901581 5.197407 4.773568 12.626175 12.772225 2.485066 3.221465 14.374191 14.246472 3.328791 3.951006 15.201702 15.316980 2.991187 2.464350 16.911775 17.497353 16.807223 0.000000 2.090055 2.077785 9.423853 10.788464 8.400367 11.887956 7.048581 13.252310 6.174461 14.395812 4.892617 15.756913 4.365707 16.928004 3.455190 18.279131 1.115120 9.662374 9.118380 10.744762 11.209313 8.937018 8.340520 12.074062 11.650060 6.632818 7.367752 13.221028 13.594228 6.887868 6.088313 14.203320 14.544868 4.277670 5.348795 16.044199 15.737178 4.205787 5.332244 16.764438 17.048602 3.643493 4.113637 18.563523 19.107480 18.301676 2.292335 0.000000 C15H31NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:16,14,12,10,8,6,4,3,5,7,9,11,13,15,17,2,1/CRV:15.3,17.1/rA:48O1NCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s2;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5831883 0.0572591 0.0570014 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= 13530 NPrTT= 66153 LenC2= 9424 LenP2D= 29097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.11D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 205 206 207 208 209 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -718.689777359794 -718.673576460552 0.016200899242 -718.981725312143 -0.308148851591 -717.930971529115 1.050753783028 -719.108653178826 -1.177681649712 -719.189382307132 -0.080729128306 -719.192618091596 -0.003235784464 -719.193946487826 -0.001328396229 -719.193954819207 -0.000008331382 -719.193935387140 0.000019432067 -719.193935143312 0.000000243828 -719.193935483010 -0.000000339699 -719.193935499354 -0.000000016344 -719.193935504962 -0.000000005608 -719.193935505171 -0.000000000209 -719.193935505184 -0.000000000013 -719.193935505 16 7.152260390183e+02 -3.828425950434e+03 1.314960838599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777756. IVT= 183298 IEndB= 183298 NGot= 939524096 MDV= 574070893 LenX= 574070893 LenY= 574016628 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371608465. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.67D+02 5.63D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 5.53D+01 2.95D+00. 144 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.05D-01 6.18D-02. 142 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 5.31D-05 5.60D-04. 53 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.88D-09 4.05D-06. 3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 6.69D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 630 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.725 -2.369 149.538 -8.637 -2.418 145.789 272.706 0.185 256.239 -29.664 -3.387 262.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2478.800S 2018-01-24T13:52:10.000+01:00 -18.73185 -14.02911 -9.99173 -9.93378 -9.89740 -9.89687 -9.89162 -9.88942 -9.88705 -9.88591 -9.88550 -9.88474 -9.88413 -9.88356 -9.88319 -9.88284 -9.87731 -0.93995 -0.84384 -0.73502 -0.72601 -0.71307 -0.69536 -0.67372 -0.64863 -0.62032 -0.58998 -0.56279 -0.54456 -0.52481 -0.51602 -0.51175 -0.50704 -0.50486 -0.48381 -0.43392 -0.42570 -0.41651 -0.40500 -0.39441 -0.38867 -0.38257 -0.37604 -0.37061 -0.36345 -0.35719 -0.34932 -0.34114 -0.34066 -0.33629 -0.32573 -0.31966 -0.31284 -0.30634 -0.30186 -0.29583 -0.28879 -0.28565 -0.28009 -0.27934 -0.27619 -0.27445 -0.27401 -0.27076 -0.26912 -0.24903 -0.21627 -0.20051 -0.02275 0.04831 0.07995 0.08536 0.08576 0.08953 0.09203 0.09588 0.10715 0.10885 0.11128 0.12395 0.12558 0.13270 0.14102 0.14333 0.14762 0.14913 0.15032 0.15571 0.15862 0.16027 0.17016 0.17176 0.17623 0.17886 0.18113 0.18284 0.18677 0.19205 0.19285 0.19469 0.19761 0.19806 0.20185 0.20653 0.21294 0.21840 0.22154 0.22783 0.23201 0.23645 0.24207 0.24706 0.24808 0.25310 0.26259 0.27079 0.27763 0.28098 0.29246 0.30011 0.30260 0.30667 0.30749 0.30984 0.31115 0.31779 0.32734 0.33047 0.33793 0.34916 0.35454 0.35947 0.36400 0.37293 0.37540 0.38654 0.39020 0.39092 0.40340 0.41417 0.42035 0.43750 0.44325 0.46132 0.46627 0.47395 0.48113 0.49351 0.49671 0.50574 0.51378 0.52073 0.52230 0.52281 0.54390 0.55214 0.55713 0.57459 0.59363 0.59523 0.63798 0.67103 0.68628 0.73754 0.75597 0.79625 0.81049 0.83123 0.83899 0.85807 0.87326 0.88161 0.91297 0.93802 0.94908 0.95537 0.96327 0.97152 0.97730 0.98652 0.99005 1.00248 1.00834 1.01332 1.02720 1.02802 1.05285 1.05764 1.08497 1.08566 1.10813 1.10933 1.11520 1.11552 1.13047 1.14806 1.15951 1.16472 1.17238 1.17506 1.18048 1.18329 1.18446 1.19274 1.21338 1.23486 1.25664 1.31216 1.34646 1.36073 1.37551 1.43923 1.50700 1.57221 1.63607 22.38592 22.47592 22.51528 22.55052 22.57258 22.59235 22.61242 22.63177 22.64826 22.66090 22.67211 22.68289 22.69058 22.69404 22.69546 31.42888 41.51962 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267564 -0.304894 -0.386109 -0.385827 -0.385305 -0.384643 -0.384086 -0.382092 -0.376936 -0.372566 -0.383957 -0.353466 -0.350992 -0.356469 -0.411033 -0.696675 -0.049621 0.193191 0.193612 0.194266 0.193563 0.194180 0.195113 0.192481 0.193126 0.192038 0.192524 0.192390 0.191717 0.193429 0.198349 0.189472 0.188860 0.190596 0.190496 0.187445 0.187930 0.221423 0.200272 0.194751 0.194469 0.261497 0.211705 0.209657 0.214990 0.209759 0.302780 0.166152 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 O N C C C C C C C C C C C C C C C -0.267564 -0.002114 0.000694 0.002002 0.003988 0.000963 0.000476 0.002015 0.014843 0.005767 -0.002865 0.021909 0.070703 0.032751 0.062170 -0.062269 0.116532 0.00000 1.35020107e+00 2.36441801e-01 -1.12335724e+00 2.31725215e+02 -2.36854132e+00 1.49538408e+02 -8.63748870e+00 -2.41765391e+00 1.45788586e+02 -25.0878 -13.1766 -4.3859 -0.0014 0.0002 0.0015 8.9782 14.9797 15.5764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.6682 12.1721 15.0844 25.0063 31.2001 45.4426 57.5936 66.6496 80.9669 92.0139 106.2209 120.5365 125.8259 136.5788 143.3509 144.0502 156.1390 195.1379 224.9548 234.3451 262.8426 293.3207 310.8171 356.9194 404.0083 429.6882 476.5761 495.6008 532.4769 569.3847 706.0995 717.7736 718.5907 721.4127 727.6429 740.2724 763.2135 790.3784 831.9246 870.4658 887.1576 896.8751 911.2347 953.4281 963.0316 977.2213 987.4660 994.8785 1009.2193 1022.7612 1029.5381 1046.9344 1050.8959 1070.6599 1074.9007 1079.1415 1081.3950 1082.9260 1096.3536 1123.4934 1134.4087 1180.0021 1185.7892 1197.6908 1199.3892 1219.7235 1223.0649 1241.3647 1246.2862 1260.9726 1266.7873 1275.5542 1278.0075 1281.1162 1283.3117 1287.6018 1290.8009 1294.1681 1294.7485 1301.5316 1320.5103 1337.9420 1348.2916 1351.2092 1352.4391 1355.3242 1355.7284 1361.9922 1368.6104 1387.5471 1455.1626 1456.0189 1458.0452 1458.5195 1460.7607 1461.5928 1463.1870 1465.4192 1469.7300 1474.4846 1477.1375 1478.6023 1480.1455 1483.4897 1486.5955 1488.4581 1642.6135 2925.1822 2945.2955 2947.6265 2947.7350 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