Gaussian 09 GINC-KIMIK2027 CBGUSER 000213938 EM64L-G09RevD.01 25-Nov-2017 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 238.17669999999987 0 1 AuxInfo=1/0/N:17,18,19,15,16,9,13,5,6,12,14,4,11,7,8,10,3,2,1/E:(1,2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:44OONCCCC3C3C3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s1s7;s7;s3;s2;s3s11;s8;s1s11;s9;s13s15;s10;s10;s10;s4;s5;s5;s6;s6;s9;s11;s12;s12;s14;s14;s3;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14715.inp" -scrdir="/scratch/" chk=000213938.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 000213938 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 (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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 8 14 11 44 10 12 31 5 6 7 20 6 21 22 23 24 8 9 13 15 25 17 18 19 12 14 26 27 28 16 32 29 30 16 33 43 34 35 36 37 38 39 40 41 42 1.3765 1.4607 1.4307 0.9861 1.5035 1.4869 1.0249 1.5255 1.5219 1.486 1.1007 1.5123 1.088 1.0867 1.0866 1.0971 1.4185 1.398 1.4 1.4009 1.0908 1.5449 1.5376 1.5432 1.5466 1.5381 1.1148 1.1098 1.1212 1.3989 1.0849 1.1048 1.1018 1.3949 1.087 1.0896 1.0942 1.0949 1.0934 1.0982 1.0963 1.0935 1.0971 1.0945 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 10 10 12 5 5 6 6 7 4 4 6 6 21 4 4 5 5 23 4 4 8 1 1 7 7 7 15 3 3 3 17 17 18 2 2 2 12 12 14 3 3 3 11 11 27 8 8 16 1 1 1 11 11 29 9 9 16 13 13 15 10 10 10 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 44 12 31 31 7 20 7 20 20 21 22 21 22 22 23 24 23 24 24 8 9 9 7 13 13 15 25 25 17 18 19 18 19 19 12 14 26 14 26 26 11 27 28 27 28 28 16 32 32 11 29 30 29 30 30 16 33 33 15 43 43 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.6152 110.3178 115.8312 110.4172 109.487 119.6929 117.8458 122.0223 117.2592 111.5789 119.1867 119.4885 119.3966 119.8054 110.7161 119.2524 119.0157 119.816 119.8285 110.5897 122.9886 119.2801 117.7126 114.0049 124.2841 121.711 121.1935 119.2079 119.5986 112.2125 109.0041 106.4043 110.0396 109.2522 109.8534 108.802 110.1532 103.17 112.0994 111.7768 110.4604 107.4442 113.2932 111.9256 108.9609 108.8394 106.2907 118.9038 121.3487 119.7473 102.9888 110.1643 107.8738 111.2687 112.434 111.7003 119.9713 119.7781 120.2505 120.5062 119.4123 120.0815 111.9288 111.0625 111.9117 106.8588 107.6281 107.1778 112.176 111.0423 111.4334 106.5985 107.6019 107.7398 111.0559 110.9417 112.3219 107.3686 107.527 107.3975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 44 44 44 12 12 12 31 31 31 10 10 10 31 31 31 7 7 20 20 7 7 20 20 5 5 6 6 20 20 21 21 22 22 4 4 9 9 4 4 8 8 1 1 7 7 7 7 25 25 3 3 3 18 18 18 19 19 19 3 3 3 17 17 17 19 19 19 3 3 3 17 17 17 18 18 18 2 2 2 14 14 14 26 26 26 2 2 2 12 12 12 26 26 26 8 8 32 32 9 9 33 33 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 8 8 14 14 14 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 7 13 11 29 30 12 14 26 17 18 19 17 18 19 11 27 28 11 27 28 21 22 21 22 23 24 23 24 8 9 8 9 8 9 23 24 23 24 1 13 1 13 15 25 15 25 16 32 16 32 16 33 16 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 27 28 3 27 28 3 27 28 1 29 30 1 29 30 1 29 30 15 43 15 43 13 43 13 43 -177.4302 2.4936 169.0991 50.3302 -71.8304 73.5236 -49.7263 -167.6499 55.6362 -66.5121 175.0746 -69.5101 168.3416 49.9283 137.0202 -102.5759 17.5903 -97.358 23.0459 143.2121 -2.7539 138.6315 -144.0188 -2.6334 -142.261 -1.7645 1.8559 142.3524 109.7053 -71.904 39.1177 -142.4916 -106.805 71.5857 142.4414 -0.2903 0.1959 -142.5357 -2.0992 177.9748 179.4863 -0.4397 -178.3023 1.785 0.173 -179.7397 -179.5666 0.6215 0.3515 -179.4603 0.1741 -179.9581 -179.9135 -0.0457 -66.4194 174.2363 54.4985 55.138 -64.2063 176.0559 175.8224 56.4782 -63.2597 57.8705 -61.2948 178.5897 -65.5807 175.254 55.1385 174.0973 54.932 -65.1835 52.8149 172.1445 -67.6431 174.1639 -66.5065 53.7059 -65.0381 54.2915 174.5039 164.6763 41.5671 -73.9396 -73.2468 163.6439 48.1373 51.398 -71.7113 172.7821 59.4954 177.4913 -56.3537 -61.8073 56.1885 -177.6564 172.822 -69.1822 56.9729 0.0097 -179.9595 179.8246 -0.1446 -0.2691 179.6999 179.8637 -0.1673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 264 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 44 44 44 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= 67635 LenC2= 12450 LenP2D= 39813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.57D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00171 0.00228 0.00236 0.00304 0.00411 0.00525 0.00630 0.00833 0.01280 0.01595 0.01720 0.01852 0.01942 0.02080 0.02097 0.02099 0.02119 0.02130 0.02137 0.02231 0.02324 0.02553 0.02953 0.03030 0.03316 0.03848 0.04438 0.04465 0.04866 0.04883 0.05322 0.05416 0.05442 0.05446 0.05479 0.05491 0.05557 0.05634 0.05795 0.05917 0.06588 0.07445 0.08849 0.09242 0.10224 0.10398 0.11048 0.12337 0.12737 0.13310 0.15063 0.15194 0.15512 0.15551 0.15787 0.15970 0.15998 0.16000 0.16000 0.16001 0.16005 0.16013 0.16024 0.16048 0.16078 0.16128 0.16276 0.16385 0.17148 0.17369 0.20138 0.21965 0.22099 0.22866 0.23818 0.24233 0.24450 0.25552 0.25821 0.26471 0.27458 0.27958 0.28053 0.28348 0.28841 0.29361 0.30033 0.31837 0.32261 0.32590 0.32947 0.33127 0.33405 0.33505 0.33656 0.33866 0.34009 0.34071 0.34127 0.34264 0.34311 0.34330 0.34388 0.34424 0.34615 0.34721 0.34816 0.34994 0.35081 0.35172 0.35197 0.35246 0.35701 0.37116 0.39243 0.41014 0.41919 0.43080 0.43565 0.45397 0.45965 0.47185 0.48334 0.50536 0.58024 RFO step: Lambda=-5.59766478D-08. 1 2 3 0.00197243 0.00000209 0.00000000 0.00000125 0.00000005 0.00000005 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 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 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 2.65677 2.79410 2.77936 1.87730 2.83695 2.79640 1.94763 2.89545 2.92147 2.83578 2.07306 2.90367 2.06707 2.06685 2.06774 2.06790 2.69968 2.67056 2.67167 2.67495 2.07023 2.94463 2.92865 2.92596 2.92857 2.89811 2.09001 2.10204 2.08633 2.67229 2.06658 2.09084 2.09259 2.66522 2.06939 2.07059 2.08912 2.09013 2.09174 2.08837 2.08667 2.08876 2.08717 2.08713 2.09377 2.07127 1.85960 2.07162 1.91969 1.93724 2.13863 2.01699 2.10984 1.98668 1.98535 2.07265 2.05762 2.04518 2.06410 1.99136 2.06057 2.04543 2.07231 2.04886 2.00465 2.08159 2.14776 2.05380 2.01358 2.15252 2.11708 2.12432 2.07006 2.08873 1.96173 1.90932 1.85449 1.91838 1.91254 1.90581 1.93235 1.93243 1.83053 1.95386 1.91439 1.89589 1.92610 1.99518 1.90436 1.87489 1.88473 1.87500 2.08674 2.10837 2.08808 1.83484 1.92962 1.90872 1.90935 1.93888 1.93984 2.08616 2.09650 2.10050 2.09824 2.08459 2.10035 1.93769 1.93811 1.93318 1.88088 1.88638 1.88551 1.95471 1.92284 1.92325 1.88496 1.87801 1.89850 1.92519 1.93292 1.93728 1.89700 1.88975 1.88029 -3.11626 0.02300 3.07270 1.01392 -1.12749 1.36428 -0.81337 -2.85525 0.95497 -1.18117 3.04676 -1.30224 2.84481 0.78955 2.71450 -1.45323 0.64628 -1.31955 0.79590 2.89542 -0.04808 2.47951 -2.60658 -0.07899 -2.42983 0.08424 0.03121 2.54528 2.77991 -0.37070 1.52623 -1.62438 -0.93529 2.19728 2.49932 -0.03997 0.00595 -2.53333 -0.00629 3.13758 -3.13935 0.00452 -3.14135 -0.01329 -0.00864 3.11942 -3.13738 0.00406 0.00175 -3.13999 0.00643 3.14018 -3.12149 0.01226 -1.04197 -3.13420 1.05392 1.08904 -1.00319 -3.09826 -3.09972 1.09124 -1.00383 1.13509 -0.96329 -3.05822 -1.02676 -3.12513 1.06312 -3.12527 1.05954 -1.03539 1.02027 3.12108 -1.07430 -3.13942 -1.03860 1.04920 -1.03732 1.06349 -3.13190 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0.00037 0.00029 0.00035 0.00002 0.00006 0.00003 0.00008 -0.00002 -0.00007 0.00005 0.00001 0.00009 0.00012 -0.00003 0.00001 0.00006 0.00007 0.00000 -0.00014 0.00007 0.00006 -0.00001 -0.00011 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00003 -0.00003 -0.00003 -0.00004 0.00002 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00012 -0.00008 0.00005 0.00000 0.00005 0.00007 0.00010 0.00011 0.00017 -0.00026 0.00013 0.00005 0.00017 0.00008 -0.00029 0.00004 0.00008 0.00007 0.00008 -0.00015 0.00004 -0.00004 0.00000 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00001 0.00004 -0.00004 0.00007 -0.00005 -0.00005 0.00013 -0.00003 0.00000 0.00012 -0.00018 -0.00006 -0.00007 -0.00003 -0.00002 0.00005 0.00017 -0.00008 0.00008 0.00004 -0.00012 0.00007 -0.00012 0.00003 0.00008 -0.00002 -0.00004 -0.00004 -0.00004 0.00008 -0.00003 -0.00008 0.00010 0.00001 0.00001 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0.00002 -0.00009 -0.00007 -0.00009 -0.00012 -0.00010 -0.00012 2.65685 2.79422 2.77933 1.87731 2.83700 2.79646 1.94763 2.89531 2.92154 2.83584 2.07305 2.90356 2.06710 2.06688 2.06775 2.06790 2.69969 2.67056 2.67165 2.67496 2.07024 2.94467 2.92868 2.92592 2.92854 2.89807 2.09003 2.10203 2.08629 2.67231 2.06659 2.09083 2.09259 2.66521 2.06938 2.07059 2.08912 2.09013 2.09175 2.08836 2.08667 2.08878 2.08718 2.08713 2.09379 2.07115 1.85952 2.07167 1.91969 1.93729 2.13870 2.01709 2.10995 1.98685 1.98509 2.07278 2.05767 2.04535 2.06418 1.99107 2.06061 2.04551 2.07238 2.04894 2.00450 2.08163 2.14772 2.05380 2.01363 2.15253 2.11702 2.12437 2.07007 2.08867 1.96174 1.90937 1.85446 1.91845 1.91250 1.90577 1.93249 1.93240 1.83052 1.95398 1.91420 1.89583 1.92604 1.99514 1.90433 1.87494 1.88490 1.87492 2.08681 2.10842 2.08796 1.83491 1.92950 1.90875 1.90943 1.93886 1.93980 2.08612 2.09646 2.10058 2.09821 2.08451 2.10045 1.93770 1.93812 1.93312 1.88089 1.88638 1.88553 1.95469 1.92283 1.92325 1.88497 1.87804 1.89847 1.92512 1.93294 1.93734 1.89699 1.88975 1.88028 -3.11739 0.02196 3.07432 1.01546 -1.12584 1.36468 -0.81320 -2.85500 0.95399 -1.18227 3.04571 -1.30333 2.84360 0.78839 2.71348 -1.45427 0.64511 -1.32048 0.79496 2.89434 -0.04799 2.47931 -2.60624 -0.07894 -2.42975 0.08423 0.03123 2.54521 2.78144 -0.36912 1.52771 -1.62285 -0.93389 2.19873 2.49921 -0.04003 0.00600 -2.53324 -0.00625 3.13753 -3.13935 0.00443 -3.14140 -0.01333 -0.00865 3.11942 -3.13738 0.00415 0.00185 -3.13980 0.00652 3.14028 -3.12140 0.01235 -1.04287 -3.13514 1.05299 1.08825 -1.00402 -3.09908 -3.10055 1.09037 -1.00470 1.13357 -0.96481 -3.05971 -1.02836 -3.12674 1.06154 -3.12683 1.05797 -1.03693 1.01966 3.12044 -1.07491 -3.14005 -1.03927 1.04856 -1.03793 1.06284 -3.13251 2.98767 0.80217 -1.21531 -1.12993 2.96776 0.95028 0.97582 -1.20968 3.05603 0.97147 3.04385 -1.09135 -1.19417 0.87821 3.02620 2.97263 -1.23818 0.90981 -0.00415 3.14096 3.13750 -0.00057 0.00007 3.13811 -3.13367 0.00437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.007833 0.001973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.332141e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 8 14 11 44 10 12 31 5 6 7 20 6 21 22 23 24 8 9 13 15 25 17 18 19 12 14 26 27 28 16 32 29 30 16 33 43 34 35 36 37 38 39 40 41 42 1.4059 1.4786 1.4708 0.9934 1.5012 1.4798 1.0306 1.5322 1.546 1.5006 1.097 1.5366 1.0938 1.0937 1.0942 1.0943 1.4286 1.4132 1.4138 1.4155 1.0955 1.5582 1.5498 1.5483 1.5497 1.5336 1.106 1.1124 1.104 1.4141 1.0936 1.1064 1.1074 1.4104 1.0951 1.0957 1.1055 1.106 1.1069 1.1051 1.1042 1.1053 1.1045 1.1045 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 10 10 12 5 5 6 6 7 4 4 6 6 21 4 4 5 5 23 4 4 8 1 1 7 7 7 15 3 3 3 17 17 18 2 2 2 12 12 14 3 3 3 11 11 27 8 8 16 1 1 1 11 11 29 9 9 16 13 13 15 10 10 10 34 34 35 10 10 10 37 37 38 10 10 10 40 40 41 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 44 12 31 31 7 20 7 20 20 21 22 21 22 22 23 24 23 24 24 8 9 9 7 13 13 15 25 25 17 18 19 18 19 19 12 14 26 14 26 26 11 27 28 27 28 28 16 32 32 11 29 30 29 30 30 16 33 33 15 43 43 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.6752 106.5474 118.6952 109.9899 110.9956 122.5347 115.5649 120.885 113.8285 113.7519 118.7541 117.893 117.1803 118.2645 114.0963 118.0621 117.1943 118.7345 117.3911 114.858 119.2662 123.0578 117.6741 115.3696 123.3303 121.2999 121.7147 118.6057 119.6751 112.3989 109.3962 106.2547 109.9151 109.5806 109.1951 110.7157 110.7202 104.8815 111.9478 109.6862 108.6262 110.3576 114.3152 109.1116 107.4233 107.9872 107.4296 119.5612 120.8009 119.6379 105.1284 110.559 109.3617 109.3979 111.0894 111.1446 119.5281 120.1204 120.3501 120.2202 119.4382 120.3412 111.0217 111.0454 110.7628 107.7663 108.0819 108.0317 111.9965 110.1703 110.1939 108.0 107.602 108.776 110.3054 110.7483 110.9981 108.6899 108.2745 107.7328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 44 44 44 12 12 12 31 31 31 10 10 10 31 31 31 7 7 20 20 7 7 20 20 5 5 6 6 20 20 21 21 22 22 4 4 9 9 4 4 8 8 1 1 7 7 7 7 25 25 3 3 3 18 18 18 19 19 19 3 3 3 17 17 17 19 19 19 3 3 3 17 17 17 18 18 18 2 2 2 14 14 14 26 26 26 2 2 2 12 12 12 26 26 26 8 8 32 32 9 9 33 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 8 8 14 14 14 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 7 13 11 29 30 12 14 26 17 18 19 17 18 19 11 27 28 11 27 28 21 22 21 22 23 24 23 24 8 9 8 9 8 9 23 24 23 24 1 13 1 13 15 25 15 25 16 32 16 32 16 33 16 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 27 28 3 27 28 3 27 28 1 29 30 1 29 30 1 29 30 15 43 15 43 13 43 13 -178.5487 1.318 176.053 58.0933 -64.6006 78.1674 -46.6028 -163.5938 54.7157 -67.6758 174.5664 -74.6127 162.9958 45.2379 155.5295 -83.2642 37.0292 -75.6047 45.6016 165.8951 -2.7548 142.0657 -149.346 -4.5255 -139.2191 4.8265 1.7881 145.8338 159.2773 -21.2394 87.4464 -93.0703 -53.5882 125.8951 143.2004 -2.2898 0.3409 -145.1493 -0.3603 179.7701 -179.8713 0.259 -179.986 -0.7614 -0.495 178.7296 -179.7587 0.2328 0.1004 -179.9081 0.3681 179.919 -178.8484 0.7025 -59.7005 -179.5764 60.3853 62.3971 -57.4787 -177.5171 -177.6008 62.5233 -57.515 65.0356 -55.1923 -175.2232 -58.829 -179.0569 60.9122 -179.0649 60.7072 -59.3237 58.457 178.8249 -61.5531 -179.8754 -59.5075 60.1145 -59.4343 60.9336 -179.4444 171.1965 45.9739 -69.6182 -64.7331 170.0443 54.4523 55.924 -69.2986 175.1094 55.6206 174.3625 -62.5663 -68.4473 50.2946 173.3657 170.2819 -70.9762 52.0949 -0.2376 179.9629 179.7708 -0.0287 0.0095 179.8072 -179.5403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 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5.132726 6.185166 4.936820 6.267052 6.944472 6.183252 5.393721 5.008726 4.509501 5.930641 4.801490 2.332233 2.394355 5.481710 0.000000 5.320367 7.969382 8.235296 4.741414 5.179436 5.650679 3.457290 3.916558 2.181426 8.468451 7.605914 8.027696 3.442899 6.219255 1.095072 2.179246 9.609244 7.247041 9.143363 5.468099 4.638119 6.035390 6.704814 5.444316 2.507452 8.376784 9.018823 7.391556 6.181845 6.242262 9.097268 4.341963 0.000000 5.120723 4.951042 2.816229 5.990850 6.566353 5.044711 6.503732 6.114382 7.698362 2.210463 4.324411 2.780800 7.016520 5.136653 8.440729 8.133246 1.105515 2.821068 3.510043 6.064800 7.226447 7.039238 4.460597 4.801119 8.222392 4.846402 2.596718 2.600398 5.019029 6.196146 3.296977 7.052282 9.418065 0.000000 6.263438 6.500095 3.499382 7.129501 7.590948 6.069910 7.448185 7.042603 8.468126 2.211164 5.619419 4.104435 7.732734 6.194174 9.056726 8.717326 1.106047 2.781780 2.815383 7.409226 8.057490 8.185977 5.668925 5.535193 8.991475 6.022409 4.136170 3.979250 5.778807 7.267998 3.853635 7.718440 9.947252 1.786536 0.000000 6.134312 5.687953 2.818131 7.505553 8.223982 6.694717 7.808578 7.168553 8.983643 2.208212 4.827971 3.399908 7.837180 5.734023 9.535067 9.010653 1.106901 3.514377 2.770578 7.550937 8.849522 8.753016 6.189433 6.370849 9.626481 4.967450 3.137818 3.738351 5.422436 6.710028 2.746783 7.638391 10.516523 1.790811 1.790672 0.000000 3.549665 4.842834 2.809459 4.202268 4.834361 3.357963 4.351078 4.061487 5.350329 2.214961 4.005147 2.892089 4.868090 3.970769 5.991152 5.777116 2.804404 1.105118 3.507003 4.659670 5.250050 5.620276 3.358466 2.743921 5.913168 4.826926 3.589310 2.124355 3.669554 5.059872 3.795873 5.112986 6.909149 2.629821 3.120511 3.836257 0.000000 3.735742 5.393714 2.702653 5.031486 5.864863 4.577159 4.622311 3.966163 5.395625 2.191174 4.201260 3.435083 4.241132 3.746100 5.606679 5.082272 3.509317 1.104219 2.771473 5.565188 6.091101 6.800204 4.862773 3.837769 6.153672 4.790800 4.380241 3.098823 2.989872 4.718332 3.569031 4.243769 6.470624 3.826019 3.805232 4.366850 1.787392 0.000000 5.075803 6.397398 3.451590 5.776718 6.244082 4.851794 5.725631 5.390938 6.477238 2.192304 5.347739 4.157316 5.874731 5.250800 6.888897 6.609433 2.794061 1.105327 2.760820 6.360898 6.446187 7.088385 4.930392 3.999816 7.023816 5.958477 4.793186 3.694431 4.633283 6.304211 4.226384 5.998936 7.677036 3.188709 2.574811 3.798464 1.783764 1.796314 0.000000 5.465353 6.287432 2.668205 7.362138 8.318200 6.959795 6.915578 5.956428 7.723363 2.191841 4.866723 4.107692 5.935988 4.784147 7.715973 6.876090 3.505878 2.762704 1.104481 7.705424 8.619521 9.195249 7.047793 6.306645 8.579202 4.902853 4.807733 4.425463 3.834163 5.586442 2.780583 5.487865 8.558479 4.367370 3.825549 3.792070 3.791230 2.549186 3.101482 0.000000 6.457005 7.154558 3.418946 7.894778 8.596219 7.148995 7.705552 6.993801 8.527192 2.197467 5.875379 4.718388 7.205480 6.033639 8.708354 8.085854 2.782786 2.781815 1.104460 8.298327 8.884505 9.413878 7.095636 6.417128 9.236547 6.036574 5.171027 4.855878 5.221022 6.975231 3.574052 6.944629 9.521564 3.812255 2.605952 3.105110 3.799961 3.141588 2.558011 1.794855 0.000000 6.285265 6.380722 2.706082 8.182828 9.106997 7.637487 8.004640 7.074617 8.991034 2.203286 5.085929 4.087441 7.277678 5.521249 9.161287 8.362234 2.793027 3.502362 1.107974 8.369538 9.557515 9.855382 7.469050 7.106908 9.805625 4.955445 4.383108 4.621634 4.793570 6.352684 2.346655 6.821307 10.072340 3.801213 3.182229 2.565910 4.379162 3.789495 3.786505 1.793025 1.786861 0.000000 4.648523 7.127508 7.074470 5.449356 6.430632 6.383159 3.949345 3.434097 3.438639 7.537135 6.480894 7.116863 2.173331 4.954278 2.179679 1.095709 8.910887 6.621537 7.945590 5.961285 6.220098 7.359910 7.285681 6.103074 4.343674 6.988791 8.185409 6.799175 4.701412 4.775675 7.755604 2.493441 2.517193 8.920932 9.388550 9.654655 6.574175 5.642657 7.222772 7.165317 8.482846 8.742333 0.000000 2.255972 0.993425 4.130330 3.710383 5.023006 4.246238 4.095531 3.519795 5.466450 5.209508 1.995577 2.782197 4.590220 2.521991 6.221857 5.851562 5.661041 5.237697 6.504342 2.977058 5.945453 5.297001 3.992766 4.820943 6.128839 2.855636 3.033589 2.688768 3.530444 2.881433 4.651501 4.689383 7.293351 5.033727 6.602156 6.039810 4.584350 5.281679 6.263025 6.564708 7.367737 6.818736 6.725441 0.000000 0.4796682 0.2074514 0.2040709 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 67635 LenC2= 12201 LenP2D= 38430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.309066299726 -828.432740774419 -0.123674474693 -828.697489963379 -0.264749188959 -828.706039300883 -0.008549337505 -828.717807132154 -0.011767831271 -828.719091317714 -0.001284185561 -828.719120557236 -0.000029239521 -828.719126814811 -0.000006257575 -828.718999857790 0.000126957021 -828.719000133079 -0.000000275289 -828.719000249044 -0.000000115965 -828.719000482897 -0.000000233853 -828.719000493405 -0.000000010508 -828.719000493767 -0.000000000362 -828.719000493783 -0.000000000015 -828.719000493818 -0.000000000035 -828.719000494 16 8.252284795921e+02 -5.014690802167e+03 1.818310828951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.80101281e-01 1.52543868e-01 7.46316973e-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 8 8 7 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 1 0.006327302 -0.000771220 -0.009830873 -0.011296819 -0.016765188 -0.023300164 -0.006206952 -0.007181742 0.009233980 -0.004175929 0.000388579 -0.008477292 -0.002566022 -0.010071964 0.012752656 0.012022292 -0.000740298 -0.004762694 -0.000122559 0.003298125 0.001539055 -0.006321275 -0.009259675 0.003794709 -0.005064321 -0.001014932 0.004456580 0.006672372 0.003679565 -0.003655288 0.005409591 0.005462055 -0.000782631 0.001295540 0.010161197 0.000641942 0.002761162 0.003938910 -0.002062630 0.007997768 -0.000817322 0.000435395 -0.008534946 0.001169467 0.007239247 -0.001063710 0.011077527 0.000609053 -0.001199473 -0.000653668 0.003423133 -0.002188816 0.001348934 -0.002102642 -0.004047536 0.002861602 0.001207787 0.002879865 -0.004270585 0.002245379 0.002292276 0.006820035 0.001394768 -0.003069833 -0.006428808 -0.002749521 -0.003075635 -0.006854779 -0.002578705 -0.010131877 -0.003098978 0.006051944 -0.001354215 -0.003377672 0.001672276 -0.000976868 -0.000423850 0.009745360 -0.000416962 0.001354947 -0.002091499 0.012163387 0.007912231 -0.009231173 0.002236820 0.000960269 -0.002296982 0.002317720 0.003268348 -0.004183961 0.005058041 0.002236321 -0.000324942 0.003047676 0.003644198 -0.003234594 -0.004003520 0.002242611 0.003455081 -0.005779320 -0.004684989 -0.002217536 0.000607830 0.000853876 0.007745096 0.007474584 -0.001120503 -0.004765215 -0.001699191 -0.002806396 0.000405767 0.000553221 0.005735546 -0.001747340 0.001509317 -0.001172682 0.007431729 -0.002776357 0.003722706 -0.003263680 0.000098080 -0.000441304 0.007176077 0.007319133 -0.004332704 -0.003401633 -0.000658113 0.004162924 0.000461146 -0.003313730 -0.000010713 0.003942836 0.023300164 0.005541250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.740396363008 -828.740425662229 -0.000029299221 -828.740425457821 0.000000204407 -828.740425818174 -0.000000360353 -828.740425821055 -0.000000002880 -828.740425823726 -0.000000002672 -828.740425823903 -0.000000000177 -828.740425823863 0.000000000040 -828.740425824 8 8.244542727585e+02 -4.897543375894e+03 1.760200560323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792734 -18.750147 -13.977602 -9.961195 -9.949768 -9.948281 -9.938674 -9.912348 -9.912056 -9.910451 -9.904536 -9.903167 -9.901368 -9.898873 -9.898521 -9.897865 -9.882945 -9.880203 -9.877317 -0.968772 -0.918674 -0.821632 -0.788224 -0.762991 -0.717262 -0.691508 -0.676093 -0.655370 -0.621113 -0.614053 -0.604921 -0.570645 -0.552929 -0.536071 -0.518169 -0.510972 -0.494540 -0.477157 -0.447965 -0.442251 -0.432571 -0.428344 -0.418260 -0.412273 -0.405340 -0.398877 -0.390281 -0.385511 -0.376559 -0.370632 -0.354576 -0.344540 -0.339564 -0.332995 -0.330896 -0.322185 -0.319137 -0.316100 -0.312598 -0.311681 -0.310400 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13228 0.85942 0.93637 0.91551 1.08598 1.16403 1.18952 0.28236 0.37856 0.37178 1.13236 0.85946 0.94600 0.91467 1.13918 1.13812 1.15809 0.35297 0.37979 0.42879 1.15937 0.83100 0.82727 0.79425 1.04736 1.08722 0.90529 0.25223 0.33849 0.10284 1.17421 0.81422 0.72956 0.55169 0.90106 0.86342 0.89268 0.12700 0.05971 0.13559 1.17422 0.81438 0.73008 0.60539 0.86267 0.91111 0.90565 0.12130 0.20017 0.18714 1.17426 0.81438 0.73480 0.59359 0.84448 0.91825 0.90214 0.09451 0.20957 0.20627 1.17435 0.81392 0.75319 0.42713 0.87283 0.89440 0.83373 -0.05433 -0.12606 0.09069 1.17444 0.81384 0.77231 0.33755 0.78544 0.93899 0.80998 0.02200 -0.01230 0.11247 1.17439 0.81401 0.75156 0.56070 0.86345 0.92803 0.81966 0.16460 0.09871 0.22064 1.17448 0.81409 0.73828 0.44633 0.86422 0.86853 0.78071 0.04612 -0.00551 0.00415 1.17447 0.81392 0.74237 0.57326 0.87203 0.80185 0.86300 0.07331 0.09811 0.12550 1.17431 0.81420 0.72995 0.64811 0.88336 0.85669 0.89794 0.15903 0.13466 0.12935 1.17431 0.81412 0.74654 0.53147 0.88640 0.90536 0.84931 0.14179 0.10013 0.21587 1.17440 0.81410 0.74723 0.62456 0.83524 0.85644 0.89823 0.09864 0.11562 0.14346 1.17438 0.81417 0.75138 0.52410 0.87698 0.90933 0.82887 0.17665 -0.00460 0.20480 1.17441 0.81412 0.75297 0.54145 0.85547 0.93751 0.81085 0.07819 0.12703 0.14843 1.17428 0.81428 0.72564 0.69044 0.89904 0.88521 0.91537 0.19710 0.17055 0.22168 1.17426 0.81424 0.72568 0.69234 0.88589 0.92539 0.89299 0.15139 0.24215 0.18203 1.17427 0.81424 0.72552 0.70253 0.90144 0.88744 0.91392 0.19663 0.17552 0.23400 0.51508 0.24559 0.51428 0.25820 0.51390 0.25262 0.51412 0.24693 0.51231 0.25414 0.51650 0.25055 0.51731 0.27053 0.51355 0.25582 0.51434 0.25779 0.50728 0.25654 0.51330 0.25907 0.50752 0.25055 0.51678 0.23240 0.51608 0.25919 0.51247 0.26127 0.51019 0.27941 0.51083 0.28388 0.51328 0.26880 0.50945 0.26423 0.51043 0.28528 0.50944 0.25959 0.51050 0.27892 0.51115 0.28722 0.51617 0.25953 0.48152 0.16779 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 O O N 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 H -0.315814 -0.449437 -0.345304 -0.249153 -0.512113 -0.492242 0.320145 0.245278 -0.395747 0.268593 -0.137813 -0.427601 -0.365290 -0.307934 -0.256060 -0.240425 -0.693604 -0.686363 -0.725495 0.239328 0.227513 0.233481 0.238949 0.233554 0.232951 0.212159 0.230630 0.227870 0.236185 0.227632 0.241933 0.250822 0.224737 0.226253 0.210397 0.205289 0.217914 0.226320 0.204290 0.230965 0.210585 0.201634 0.224302 0.350685 0.00000 4.65626699e-01 3.45181319e-01 6.43138916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1835 0.8774 1.6347 2.2006 -108.1675 -110.4710 -125.1413 2.5630 -1.9410 -5.0657 6.4258 4.1223 -10.5480 2.5630 -1.9410 -5.0657 -37.7036 13.6034 66.9171 -43.6637 8.3853 22.3555 -29.0501 22.4223 -1.1187 -13.1432 -5278.9955 -1537.6547 -1733.6658 15.6253 -5.8118 -28.7021 67.3659 215.2614 -35.4414 -1158.7019 -1101.2119 -546.7642 15.7024 48.5418 39.8432 0 -828.7404258 8.446E-9 1.889E-5 4.7774029,3.0648073,-7.8422101,1.9054972,-1.4431127,-3.7662168 C01 [X(C16H25N1O2)] 0.4656267 0.3451813 0.6431389 @ 0.000027248 -0.000034682 0.000024011 0.000018169 0.000020001 -0.000013069 -0.000007261 0.000048601 -0.000009914 0.000028024 -0.000076305 0.000034171 0.000069928 0.000055751 -0.000032690 -0.000053315 0.000014422 0.000006999 -0.000018194 0.000034655 -0.000020425 -0.000029282 0.000019537 0.000007018 0.000003685 -0.000008953 -0.000010400 0.000011601 -0.000014914 0.000019459 -0.000004012 -0.000025616 0.000018278 -0.000031737 -0.000047037 -0.000044632 0.000015497 -0.000025900 0.000000464 0.000017537 0.000018565 -0.000043468 -0.000001381 0.000011879 -0.000004448 -0.000016436 0.000008743 0.000007339 0.000009075 -0.000014717 0.000013921 -0.000016462 0.000010180 0.000002550 -0.000001289 -0.000010360 0.000008099 -0.000017511 0.000031420 -0.000014738 -0.000027970 -0.000018512 0.000001344 -0.000019355 -0.000008218 0.000014662 -0.000000760 -0.000003960 0.000001992 0.000010107 -0.000007774 -0.000000328 -0.000000874 0.000001725 0.000000797 0.000015999 -0.000002162 -0.000001608 0.000001227 -0.000002655 0.000011025 0.000021290 0.000005671 -0.000001988 -0.000011684 -0.000002358 0.000002390 0.000002406 0.000008920 0.000003943 0.000011228 0.000003911 -0.000002610 -0.000001920 0.000009495 -0.000001813 0.000000237 -0.000003619 -0.000001073 -0.000000400 0.000001800 0.000004695 -0.000001358 0.000001724 0.000001813 -0.000004063 0.000003685 -0.000001929 0.000002364 0.000001241 0.000003911 0.000004968 0.000000126 0.000006946 -0.000002561 -0.000003065 0.000009961 -0.000006670 -0.000005008 -0.000001493 0.000000342 -0.000000614 0.000001348 0.000005228 -0.000003745 0.000001152 0.000009985 0.000003009 -0.000011580 -0.000011650 0.000005112 0.000009918 238.17669999999987 AuxInfo=1/0/N:17,18,19,15,16,9,13,5,6,12,14,4,11,7,8,10,3,2,1/E:(1,2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:44OONCCCC3C3C3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s1s7;s7;s3;s2;s3s11;s8;s1s11;s9;s13s15;s10;s10;s10;s4;s5;s5;s6;s6;s9;s11;s12;s12;s14;s14;s3;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000213938 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:17,18,19,15,16,9,13,5,6,12,14,4,11,7,8,10,3,2,1/E:(1,2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:44OONCCCC3C3C3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s1s7;s7;s3;s2;s3s11;s8;s1s11;s9;s13s15;s10;s10;s10;s4;s5;s5;s6;s6;s9;s11;s12;s12;s14;s14;s3;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16175.inp" -scrdir="/scratch/" chk=000213938-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 000213938 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 (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| 0.000243 0.000067 0.093274 0.026083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.348282e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.1481545717 240 556 240 72 72 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 44 44 44 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 0 238.17669999999987 AuxInfo=1/0/N:17,18,19,15,16,9,13,5,6,12,14,4,11,7,8,10,3,2,1/E:(1,2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:44OONCCCC3C3C3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s1s7;s7;s3;s2;s3s11;s8;s1s11;s9;s13s15;s10;s10;s10;s4;s5;s5;s6;s6;s9;s11;s12;s12;s14;s14;s3;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768598 0.000000 3.722011 3.777630 0.000000 2.764872 4.636767 5.776410 0.000000 4.248504 5.963034 6.877159 1.532207 0.000000 3.453879 5.076714 5.474433 1.545975 1.536555 0.000000 2.395534 4.897096 5.691083 1.500633 2.659457 2.650221 0.000000 1.405900 4.113357 4.738322 2.527630 3.920734 3.481640 1.428611 0.000000 3.685303 6.255761 6.858681 2.561765 3.130781 3.567387 1.413198 2.431747 0.000000 4.555504 5.028058 1.501249 6.092215 6.936015 5.448579 6.076225 5.350184 7.126951 0.000000 2.392016 1.470771 2.487367 4.809506 6.181906 5.096647 4.769417 3.725159 6.074779 3.851523 0.000000 2.973159 2.485428 1.479788 4.886718 6.027086 4.686173 5.065342 4.242548 6.384139 2.564538 1.549730 0.000000 2.481860 5.000963 5.221798 3.837545 5.115097 4.765400 2.477562 1.413787 2.819788 5.851738 4.388615 5.043730 0.000000 1.478573 2.472088 3.036619 4.240782 5.712868 4.801081 3.759814 2.481464 4.912261 4.210262 1.533615 2.555438 2.894676 0.000000 4.225615 6.885097 7.212112 3.862218 4.535227 4.829330 2.470633 2.821512 1.415522 7.519288 6.515954 6.953843 2.448788 5.146361 0.000000 3.754944 6.346137 6.485720 4.353767 5.357780 5.316322 2.853648 2.443602 2.441458 6.942761 5.794306 6.374092 1.414114 4.308381 1.410373 0.000000 5.489725 5.477212 2.542562 6.638843 7.282190 5.745905 6.943192 6.411892 8.067727 1.558231 4.593329 3.077511 7.125860 5.298715 8.654157 8.225765 0.000000 4.077479 5.336563 2.490154 5.129842 5.827886 4.398454 5.041041 4.539045 5.940926 1.549774 4.252529 3.132702 5.070320 4.166737 6.361936 5.968987 2.544611 0.000000 5.681656 6.214738 2.439755 7.406089 8.269546 6.821865 7.180383 6.331247 8.093733 1.548349 4.889794 3.838363 6.536478 5.099696 8.263616 7.539085 2.538229 2.525289 0.000000 2.689404 3.959673 5.806572 1.097017 2.236469 2.227963 2.186656 2.837265 3.341855 6.331289 4.439474 4.704598 4.191520 4.076046 4.553362 4.887061 6.795240 5.601629 7.706493 0.000000 4.859277 6.867853 7.474295 2.270824 1.093847 2.256770 2.882256 4.250723 2.854889 7.415535 6.950996 6.781503 5.241233 6.311536 4.182190 5.207308 7.850101 6.154205 8.643297 3.153058 0.000000 4.946508 6.262484 7.563853 2.260947 1.093732 2.269120 3.548516 4.769431 4.022341 7.670099 6.702720 6.570982 6.012592 6.394654 5.436825 6.284530 7.860931 6.667436 9.073718 2.518567 1.835658 0.000000 3.762826 4.770322 5.300347 2.275716 2.274832 1.094203 3.533937 4.153863 4.589808 5.280846 4.933167 4.363006 5.504395 4.974819 5.843306 6.220851 5.309692 4.461343 6.754765 2.504390 3.150825 2.580534 0.000000 3.641029 5.545733 5.200256 2.265783 2.259554 1.094284 2.835449 3.526307 3.574740 4.943734 5.274875 4.699386 4.626935 4.866087 4.663520 5.100730 5.342420 3.692731 6.200630 3.125246 2.539952 3.154548 1.844293 0.000000 4.556097 6.991539 7.688858 2.772160 2.785193 3.632382 2.163278 3.424203 1.095520 7.853120 6.932363 7.145801 3.915187 5.877387 2.177004 3.433083 8.667030 6.592977 8.879294 3.597950 2.229399 3.565496 4.672176 3.715792 0.000000 3.354096 2.054723 2.707330 5.886687 7.280159 6.197558 5.749383 4.591367 6.999833 4.200001 1.105985 2.186239 5.021694 2.158392 7.303441 6.433172 4.954840 4.881560 4.973306 5.489567 8.036388 7.794939 6.017699 6.336350 7.907647 0.000000 3.861092 2.600804 2.186925 5.508783 6.544408 5.203643 5.907020 5.194577 7.271586 3.084945 2.161327 1.112354 6.080099 3.486499 7.940055 7.416979 3.068708 3.884054 4.341416 5.189789 7.389298 6.942212 4.661761 5.333469 7.963018 2.552670 0.000000 2.567354 2.793114 2.116242 3.969292 5.001044 3.611566 4.298311 3.723503 5.619900 2.682028 2.162700 1.104039 4.722122 2.731281 6.335634 5.952570 3.116156 2.713241 4.143113 3.902960 5.748000 5.565664 3.297271 3.626485 6.288933 3.080311 1.786599 0.000000 2.135261 3.420872 2.621574 4.755951 6.144383 5.132415 4.101628 2.775662 5.104742 3.652540 2.168703 2.718566 2.844504 1.106425 5.154625 4.188535 4.962387 3.590632 4.302398 4.811530 6.614763 6.944067 5.386126 4.957157 6.112766 2.560570 3.771442 2.940029 0.000000 2.120859 2.768509 3.991465 4.754211 6.278828 5.571365 4.125557 2.803461 5.143932 5.242112 2.190970 3.520023 2.902391 1.107354 5.212421 4.255352 6.349421 5.231746 6.006225 4.478451 6.855238 6.912743 5.800855 5.722726 6.142021 2.461310 4.331721 3.780458 1.826014 0.000000 4.512375 4.099279 1.030643 6.717154 7.855582 6.461425 6.615249 5.576642 7.787306 2.091372 2.836397 2.084441 5.954331 3.584094 8.073961 7.247581 2.874477 3.375132 2.519982 6.662927 8.481306 8.505996 6.229283 6.222804 8.650056 2.647169 2.431296 2.974489 3.178899 4.374856 0.000000 2.756326 4.886138 4.894503 4.712760 6.068991 5.560418 3.470179 2.185890 3.913355 5.673818 4.093594 4.884401 1.093589 2.566662 3.436067 2.173743 7.044190 5.132727 6.185167 4.936820 6.267053 6.944473 6.183252 5.393722 5.008726 4.509502 5.930641 4.801491 2.332233 2.394356 5.481710 0.000000 5.320367 7.969381 8.235295 4.741414 5.179437 5.650679 3.457289 3.916558 2.181426 8.468451 7.605914 8.027695 3.442899 6.219254 1.095072 2.179245 9.609243 7.247040 9.143363 5.468099 4.638119 6.035390 6.704814 5.444317 2.507452 8.376783 9.018823 7.391555 6.181844 6.242261 9.097268 4.341962 0.000000 5.120723 4.951042 2.816229 5.990850 6.566352 5.044710 6.503732 6.114381 7.698362 2.210463 4.324411 2.780800 7.016520 5.136652 8.440729 8.133246 1.105515 2.821068 3.510042 6.064800 7.226446 7.039239 4.460597 4.801118 8.222392 4.846402 2.596718 2.600397 5.019029 6.196146 3.296976 7.052282 9.418064 0.000000 6.263438 6.500095 3.499383 7.129501 7.590947 6.069910 7.448185 7.042602 8.468126 2.211164 5.619418 4.104435 7.732734 6.194174 9.056726 8.717326 1.106046 2.781780 2.815383 7.409226 8.057490 8.185977 5.668925 5.535193 8.991476 6.022409 4.136169 3.979249 5.778807 7.267999 3.853635 7.718440 9.947251 1.786536 0.000000 6.134312 5.687953 2.818131 7.505553 8.223982 6.694718 7.808579 7.168553 8.983644 2.208213 4.827971 3.399908 7.837180 5.734024 9.535068 9.010654 1.106902 3.514378 2.770578 7.550937 8.849523 8.753017 6.189433 6.370849 9.626482 4.967450 3.137817 3.738351 5.422437 6.710029 2.746784 7.638392 10.516523 1.790812 1.790673 0.000000 3.549665 4.842834 2.809459 4.202268 4.834360 3.357964 4.351078 4.061487 5.350329 2.214961 4.005146 2.892088 4.868091 3.970769 5.991152 5.777117 2.804404 1.105118 3.507003 4.659670 5.250050 5.620277 3.358466 2.743921 5.913169 4.826926 3.589310 2.124355 3.669555 5.059872 3.795873 5.112987 6.909149 2.629820 3.120510 3.836257 0.000000 3.735742 5.393714 2.702653 5.031486 5.864863 4.577159 4.622311 3.966163 5.395625 2.191174 4.201259 3.435083 4.241132 3.746100 5.606680 5.082272 3.509316 1.104219 2.771473 5.565188 6.091101 6.800205 4.862773 3.837769 6.153673 4.790800 4.380241 3.098823 2.989872 4.718333 3.569030 4.243770 6.470624 3.826018 3.805232 4.366850 1.787392 0.000000 5.075803 6.397398 3.451590 5.776718 6.244082 4.851794 5.725631 5.390938 6.477239 2.192304 5.347738 4.157315 5.874731 5.250800 6.888896 6.609433 2.794061 1.105326 2.760820 6.360898 6.446187 7.088386 4.930392 3.999816 7.023817 5.958477 4.793186 3.694431 4.633283 6.304211 4.226384 5.998936 7.677035 3.188709 2.574811 3.798465 1.783764 1.796313 0.000000 5.465353 6.287432 2.668205 7.362138 8.318200 6.959796 6.915577 5.956428 7.723362 2.191841 4.866722 4.107691 5.935988 4.784147 7.715972 6.876090 3.505879 2.762704 1.104482 7.705424 8.619521 9.195250 7.047793 6.306645 8.579203 4.902853 4.807732 4.425462 3.834163 5.586443 2.780583 5.487865 8.558479 4.367370 3.825549 3.792071 3.791230 2.549186 3.101482 0.000000 6.457004 7.154558 3.418946 7.894778 8.596219 7.148995 7.705552 6.993801 8.527192 2.197467 5.875379 4.718388 7.205479 6.033639 8.708354 8.085854 2.782786 2.781815 1.104459 8.298327 8.884505 9.413879 7.095636 6.417128 9.236547 6.036574 5.171026 4.855878 5.221022 6.975232 3.574052 6.944629 9.521563 3.812255 2.605952 3.105110 3.799961 3.141588 2.558011 1.794855 0.000000 6.285264 6.380722 2.706082 8.182828 9.106997 7.637488 8.004640 7.074617 8.991035 2.203285 5.085929 4.087441 7.277678 5.521249 9.161287 8.362234 2.793028 3.502362 1.107974 8.369538 9.557515 9.855382 7.469050 7.106908 9.805626 4.955446 4.383108 4.621634 4.793570 6.352685 2.346656 6.821308 10.072340 3.801213 3.182228 2.565910 4.379162 3.789495 3.786505 1.793026 1.786860 0.000000 4.648522 7.127508 7.074470 5.449355 6.430632 6.383159 3.949345 3.434097 3.438639 7.537135 6.480894 7.116862 2.173331 4.954278 2.179678 1.095708 8.910886 6.621537 7.945590 5.961285 6.220098 7.359910 7.285680 6.103074 4.343673 6.988791 8.185408 6.799175 4.701412 4.775675 7.755604 2.493440 2.517192 8.920931 9.388550 9.654655 6.574175 5.642657 7.222772 7.165317 8.482846 8.742333 0.000000 2.255972 0.993425 4.130329 3.710383 5.023006 4.246238 4.095531 3.519794 5.466450 5.209508 1.995578 2.782197 4.590220 2.521991 6.221856 5.851562 5.661041 5.237697 6.504342 2.977057 5.945453 5.297001 3.992766 4.820943 6.128839 2.855636 3.033590 2.688768 3.530444 2.881433 4.651501 4.689383 7.293350 5.033728 6.602156 6.039811 4.584350 5.281680 6.263025 6.564708 7.367737 6.818736 6.725440 0.000000 C16H25NO2 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 0 238.17669999999987 AuxInfo=1/0/N:17,18,19,15,16,9,13,5,6,12,14,4,11,7,8,10,3,2,1/E:(1,2,3)(8,9)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:44OONCCCC3C3C3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s1s7;s7;s3;s2;s3s11;s8;s1s11;s9;s13s15;s10;s10;s10;s4;s5;s5;s6;s6;s9;s11;s12;s12;s14;s14;s3;s13;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4796682 0.2074514 0.2040709 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= 67635 LenC2= 12201 LenP2D= 38430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.345378121203 -828.459043920705 -0.113665799501 -828.715291333952 -0.256247413248 -828.724075734539 -0.008784400587 -828.738871529384 -0.014795794845 -828.740377516922 -0.001505987538 -828.740417179406 -0.000039662484 -828.740425346968 -0.000008167563 -828.740407034516 0.000018312452 -828.740407606183 -0.000000571667 -828.740407675022 -0.000000068839 -828.740408079842 -0.000000404820 -828.740408091668 -0.000000011826 -828.740408091963 -0.000000000295 -828.740408092062 -0.000000000100 -828.740408092033 0.000000000030 -828.740408092 16 8.244542571678e+02 -4.897543545808e+03 1.760200725976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209082. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 2.52D+02 8.52D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 5.00D+01 1.52D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.81D-01 4.58D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.56D-05 6.16D-04. 64 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 5.86D-09 6.75D-06. 4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 5.23D-13 7.96D-08. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 4.12D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 598 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.700 -6.071 184.335 20.789 14.722 163.936 322.473 -23.666 323.334 53.596 37.176 283.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4071.900S 2017-11-25T23:00:00.000+01:00 -18.79275 -18.75015 -13.97761 -9.96121 -9.94977 -9.94827 -9.93867 -9.91235 -9.91205 -9.91044 -9.90453 -9.90317 -9.90136 -9.89887 -9.89851 -9.89787 -9.88295 -9.88020 -9.87731 -0.96877 -0.91868 -0.82163 -0.78822 -0.76299 -0.71726 -0.69151 -0.67609 -0.65537 -0.62111 -0.61405 -0.60492 -0.57064 -0.55293 -0.53607 -0.51817 -0.51097 -0.49454 -0.47716 -0.44796 -0.44225 -0.43257 -0.42834 -0.41826 -0.41227 -0.40534 -0.39888 -0.39028 -0.38551 -0.37656 -0.37063 -0.35458 -0.34454 -0.33956 -0.33299 -0.33089 -0.32218 -0.31914 -0.31610 -0.31260 -0.31168 -0.31040 -0.28938 -0.28387 -0.28150 -0.27564 -0.26878 -0.26240 -0.25623 -0.21630 -0.21472 -0.18969 -0.16840 -0.03475 -0.02446 0.02774 0.05484 0.06644 0.08425 0.08804 0.09177 0.09404 0.10132 0.10639 0.10800 0.11492 0.11586 0.11815 0.12336 0.12511 0.13434 0.13796 0.14159 0.14574 0.15110 0.15554 0.16107 0.16412 0.16967 0.17190 0.18213 0.18667 0.19008 0.19326 0.20020 0.20544 0.21142 0.21628 0.21992 0.22139 0.22347 0.23539 0.23646 0.24721 0.25039 0.25917 0.26973 0.27377 0.27638 0.27938 0.28195 0.28631 0.29080 0.30120 0.30498 0.30976 0.31519 0.32201 0.32971 0.34115 0.34548 0.35806 0.36615 0.37138 0.37200 0.37497 0.37745 0.37972 0.38861 0.39259 0.39868 0.40761 0.40910 0.41621 0.42168 0.42751 0.43093 0.43730 0.44782 0.45504 0.46053 0.47777 0.48121 0.48475 0.49507 0.50598 0.51293 0.52267 0.52812 0.53365 0.57008 0.58185 0.58833 0.61255 0.62602 0.63969 0.66363 0.67494 0.69750 0.70900 0.72967 0.75348 0.77421 0.80102 0.81099 0.84550 0.86580 0.88828 0.89758 0.91071 0.92900 0.93269 0.94835 0.95313 0.96449 0.97478 0.98046 0.99440 1.00073 1.01452 1.02128 1.03138 1.05172 1.06962 1.07046 1.08728 1.09702 1.10230 1.11978 1.12176 1.13309 1.14000 1.15229 1.17044 1.17554 1.18355 1.19743 1.25090 1.26152 1.27551 1.28068 1.30338 1.31733 1.31934 1.32800 1.34918 1.37833 1.39174 1.48418 1.54397 1.73728 1.82453 22.30210 22.48193 22.51209 22.51945 22.55185 22.58694 22.60864 22.62752 22.63779 22.64966 22.65176 22.65497 22.66521 22.67748 22.70654 22.79082 31.52866 41.52359 41.57525 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 O O N 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 H -0.315715 -0.449419 -0.345292 -0.248882 -0.512133 -0.492254 0.320369 0.244617 -0.395969 0.268691 -0.137736 -0.427891 -0.364926 -0.307758 -0.255998 -0.240487 -0.693647 -0.686461 -0.725317 0.239216 0.227493 0.233494 0.238957 0.233524 0.232951 0.212125 0.230676 0.227971 0.236157 0.227597 0.241933 0.250812 0.224734 0.226227 0.210404 0.205258 0.217916 0.226363 0.204293 0.230946 0.210571 0.201594 0.224316 0.350679 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 O O N C C C C C C C C C C C C C C C C -0.315715 -0.098739 -0.103359 -0.009666 -0.051146 -0.019772 0.320369 0.244617 -0.163018 0.268691 0.074390 0.030757 -0.114114 0.155996 -0.031264 -0.016170 -0.051758 -0.037890 -0.082207 0.00000 4.14968449e-01 9.29168876e-02 -7.53898249e-01 2.06699669e+02 -6.07075546e+00 1.84335233e+02 2.07889611e+01 1.47221101e+01 1.63936133e+02 -16.1085 -7.2792 -0.0003 -0.0003 0.0002 6.1247 9.9168 20.7443 25.8522 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.6585 20.5127 25.7724 29.9854 53.3536 84.5288 92.7751 116.2805 131.4015 154.7720 171.5037 192.5116 221.8771 226.6032 232.1672 244.9617 256.0037 296.7389 327.0115 333.3824 344.6779 368.3628 403.4612 430.3994 433.9847 444.5309 469.1906 484.2272 502.5448 524.8068 552.8042 573.4649 630.7375 655.0214 717.6745 737.0082 739.8687 756.5659 791.3212 804.7535 822.8153 845.2371 851.1142 879.1506 880.7211 901.8964 907.1407 921.6373 923.9896 935.8268 940.5949 953.2692 973.8101 996.4599 1018.1135 1026.8936 1033.0192 1039.5691 1061.0842 1072.3941 1076.4959 1096.3646 1100.7097 1102.8641 1113.5232 1167.5472 1171.4355 1175.1562 1176.5151 1202.6376 1209.3659 1224.0486 1238.2689 1241.3449 1245.6710 1274.5795 1289.6217 1327.0656 1347.3365 1358.7634 1364.2510 1370.2175 1371.8460 1377.6122 1389.1532 1394.8786 1434.6374 1442.0318 1443.8073 1451.6963 1454.0830 1461.1310 1462.1370 1467.7321 1474.5668 1483.7847 1485.0938 1492.8461 1495.1425 1590.3032 1607.8471 2934.4389 2966.1853 2970.5542 2980.6351 2982.7022 3030.4500 3055.7268 3060.5197 3061.8648 3066.9949 3067.5067 3076.7784 3085.5132 3091.8897 3092.6886 3097.9435 3107.2595 3128.4315 3139.4343 3157.5319 3170.3213 3192.0826 3210.5280 3415.9901 3529.3062 3.4993 4.1011 3.4133 2.8612 3.5607 3.3455 3.2545 3.5613 3.8069 1.2431 3.6059 2.5962 2.0268 1.9511 1.2852 2.0568 1.8119 3.1043 4.0571 2.3648 3.2487 2.3808 1.9976 1.5796 1.9890 2.7144 2.6510 3.1350 3.1596 3.3393 4.2181 3.5316 3.3218 1.7426 3.7334 2.3657 3.0963 1.4159 1.2574 2.8361 1.3902 2.7989 1.6765 3.3257 2.0427 1.8745 3.2793 1.8925 1.9822 1.4307 1.2168 3.5782 1.3135 1.7705 1.3961 1.5250 2.1471 1.2168 1.4821 1.4094 1.9803 1.4096 2.1860 2.4137 1.9681 1.4080 1.3768 1.2685 1.4262 2.2723 2.4547 1.4890 1.6834 2.7074 1.4314 2.1380 1.4044 1.3207 1.3656 1.6024 1.7348 1.2225 1.2726 1.3690 4.3350 1.2091 2.1610 1.0945 1.1530 1.0778 1.1633 1.0499 1.0545 1.2878 1.0631 1.1036 1.0913 1.6918 1.3499 6.8946 6.5784 1.0691 1.0354 1.0366 1.0555 1.0357 1.0852 1.1077 1.0983 1.0934 1.0994 1.0979 1.0977 1.1004 1.0985 1.0549 1.0770 1.0701 1.0848 1.0902 1.0943 1.0986 1.1171 1.1150 1.0738 1.0651 0.0002 0.0010 0.0013 0.0015 0.0060 0.0141 0.0165 0.0284 0.0387 0.0175 0.0625 0.0567 0.0588 0.0590 0.0408 0.0727 0.0700 0.1611 0.2556 0.1549 0.2274 0.1903 0.1916 0.1724 0.2207 0.3160 0.3438 0.4331 0.4701 0.5419 0.7595 0.6843 0.7786 0.4405 1.1329 0.7571 0.9986 0.4775 0.4639 1.0822 0.5545 1.1781 0.7155 1.5145 0.9335 0.8984 1.5899 0.9471 0.9971 0.7382 0.6342 1.9158 0.7339 1.0358 0.8526 0.9475 1.3499 0.7748 0.9832 0.9550 1.3521 0.9983 1.5604 1.7297 1.4378 1.1309 1.1132 1.0321 1.1631 1.9364 2.1152 1.3144 1.5208 2.4581 1.3087 2.0464 1.3761 1.3704 1.4606 1.7430 1.9024 1.3523 1.4111 1.5308 4.9288 1.3861 2.6205 1.3410 1.4161 1.3383 1.4492 1.3206 1.3282 1.6345 1.3620 1.4316 1.4181 2.2214 1.7780 10.2736 10.0198 5.4241 5.3670 5.3893 5.5248 5.4287 5.8717 6.0940 6.0612 6.0394 6.0931 6.0868 6.1227 6.1723 6.1871 5.9445 6.0899 6.0871 6.2554 6.3310 6.4283 6.5059 6.7062 6.7714 7.3823 7.8167 0.1746 0.1025 0.0772 0.0556 0.0494 0.2160 1.8890 0.3970 2.2134 2.3969 3.6945 2.3668 1.1091 0.3328 0.7156 1.6472 2.9963 1.8130 1.0923 0.7116 0.9314 0.9692 10.5814 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