Gaussian 09 GINC-KIMIK2020 CBGUSER 000200669 EM64L-G09RevD.01 4-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 286.2194999999998 0 1 AuxInfo=1/0/N:19,23,22,13,20,21,17,18,9,7,6,15,11,8,12,4,16,5,10,14,3,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s1s10;s8;s2s14s15;s11;s12;s13;s17;s18s20;s1;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1145.inp" -scrdir="/scratch/" chk=000200669.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 000200669 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 15 17 17 18 18 19 19 19 20 20 21 22 22 22 23 23 23 14 22 16 23 4 7 13 5 6 24 8 10 11 25 26 9 27 28 9 15 29 30 12 14 12 17 18 19 31 32 16 16 33 20 34 21 35 36 37 38 21 39 40 41 42 43 44 45 46 1.3965 1.4565 1.3727 1.4506 1.5051 1.4984 1.5041 1.5193 1.5495 1.1267 1.4042 1.4137 1.5005 1.1079 1.1119 1.5341 1.1121 1.1119 1.5005 1.3979 1.1147 1.1075 1.4778 1.4087 1.4167 1.3981 1.4015 1.5288 1.1114 1.1156 1.4139 1.4034 1.0882 1.3991 1.0878 1.3983 1.0949 1.0993 1.0955 1.0946 1.3964 1.0886 1.0879 1.0928 1.0943 1.0946 1.0929 1.0959 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 4 4 7 3 3 3 5 5 6 4 4 8 4 4 4 11 11 25 3 3 3 9 9 27 5 5 9 7 7 7 8 8 29 5 5 12 6 6 12 10 10 11 3 3 3 19 19 31 1 1 10 8 8 16 2 2 14 11 11 20 12 12 21 13 13 13 36 36 37 17 17 21 18 18 20 1 1 1 41 41 42 2 2 2 44 44 45 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 7 13 13 5 6 24 6 24 24 8 10 10 11 25 26 25 26 26 9 27 28 27 28 28 9 15 15 8 29 30 29 30 30 12 14 14 12 17 17 11 18 18 19 31 32 31 32 32 10 16 16 16 33 33 14 15 15 20 34 34 21 35 35 36 37 38 37 38 38 21 39 39 20 40 40 41 42 43 42 43 43 44 45 46 45 46 46 112.8391 118.7482 110.5748 110.9922 110.5729 112.7535 108.9454 111.0616 108.1239 107.1122 108.7277 121.8309 117.6605 120.5084 108.823 110.4916 109.6 112.0182 110.5469 105.316 108.9421 108.3834 112.9189 109.4725 110.0659 106.9888 120.3865 120.3643 119.2223 112.1029 109.3408 109.7567 107.9403 111.3427 106.1486 118.6509 118.8513 122.4719 118.7411 121.1541 120.085 118.5917 122.3685 119.0327 109.8329 112.8342 108.3191 110.2898 108.918 106.5098 121.2079 118.503 120.2421 119.7235 121.4581 118.815 127.6557 112.2007 120.1405 120.0997 120.1218 119.7764 120.5122 119.4716 120.0158 110.7736 112.1379 111.0547 106.8856 107.9198 107.8684 120.0655 119.8143 120.1167 120.1036 119.7594 120.137 110.0015 102.2604 110.1297 111.8113 111.0739 111.2352 109.2247 101.7827 111.0276 111.84 110.7803 111.8485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 14 14 14 23 23 16 16 16 7 7 7 13 13 13 4 4 4 13 13 13 4 4 4 7 7 7 3 3 6 6 24 24 3 3 3 5 5 5 24 24 24 4 4 10 10 4 4 8 8 4 4 25 25 26 26 3 3 3 27 27 27 28 28 28 5 5 5 15 15 15 5 5 9 9 5 5 14 14 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 3 3 3 31 31 31 32 32 32 1 1 10 10 8 8 33 33 11 11 34 34 12 12 35 35 17 17 39 39 1 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 14 14 22 22 22 16 16 23 23 23 4 4 4 4 4 4 7 7 7 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 10 16 41 42 43 14 15 44 45 46 5 6 24 5 6 24 9 27 28 9 27 28 19 31 32 19 31 32 8 10 8 10 8 10 11 25 26 11 25 26 11 25 26 9 15 9 15 12 14 12 14 12 17 12 17 12 17 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 16 33 16 33 11 18 11 18 1 16 1 16 10 18 10 18 20 34 20 34 21 35 21 35 36 37 38 36 37 38 36 37 38 2 15 2 15 2 14 2 14 21 39 21 39 20 40 20 40 18 40 18 40 -80.4945 101.9939 -60.9738 -179.903 61.7757 11.5666 -169.0768 -77.954 163.6731 44.4984 46.6406 166.681 -73.5865 169.7374 -70.2221 49.5103 -65.9143 175.0437 56.6973 170.7458 51.7039 -66.6425 161.5538 -74.9525 42.7069 -75.3482 48.1454 165.8048 -16.2373 163.6227 -136.7496 43.1104 106.2337 -73.9063 177.5451 54.1623 -61.4579 -59.5927 177.0245 61.4043 56.3759 -67.0069 177.3728 4.7725 -177.1286 -175.0836 3.0154 -1.5112 -179.7049 178.3507 0.157 37.6194 -140.7618 160.0851 -18.2961 -82.7949 98.8239 52.8983 -66.764 177.179 171.2582 51.5959 -64.4612 -71.4133 168.9244 52.8674 -23.084 97.3942 -146.4778 158.7955 -80.7263 35.4017 -2.7006 177.9725 175.4203 -3.9065 -24.4772 154.5457 153.6475 -27.3296 178.9283 -3.603 0.8073 178.2759 4.4001 -174.656 -177.2009 3.7429 176.3664 -3.1037 -1.9932 178.5367 178.09 -1.6813 -2.8912 177.3375 -48.9005 70.4208 -168.8113 -173.8721 -54.5507 66.2172 69.5772 -171.1014 -50.3335 0.7878 -178.5234 -176.7486 3.9402 179.8303 -0.7586 -0.825 178.586 -0.6531 -179.9758 178.8188 -0.5038 0.2827 -179.7931 -179.9472 -0.0231 1.5198 -178.404 -179.1596 0.9165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 15125 LenP2D= 47966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.11D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00387 0.00497 0.00528 0.00746 0.00796 0.00938 0.00958 0.00965 0.01237 0.01385 0.01481 0.01574 0.01749 0.01878 0.01941 0.01999 0.02030 0.02089 0.02100 0.02111 0.02113 0.02123 0.02135 0.02147 0.02569 0.02895 0.03251 0.03894 0.04330 0.04443 0.04506 0.05166 0.05390 0.05474 0.05510 0.05665 0.05858 0.06124 0.06650 0.08647 0.08785 0.08947 0.09140 0.09208 0.09333 0.10098 0.10163 0.10626 0.11169 0.11509 0.12851 0.15120 0.15707 0.15847 0.15928 0.15960 0.15997 0.15999 0.16000 0.16002 0.16027 0.16052 0.16078 0.16120 0.16212 0.16641 0.16870 0.18390 0.20141 0.21070 0.21986 0.22562 0.23037 0.23330 0.23904 0.24644 0.24770 0.24812 0.25641 0.26257 0.26929 0.27110 0.28076 0.28666 0.29377 0.29707 0.30886 0.31326 0.31693 0.32028 0.32083 0.32194 0.32372 0.32402 0.32431 0.32685 0.32867 0.32966 0.33665 0.33706 0.33795 0.34141 0.34225 0.34245 0.34310 0.34327 0.34347 0.34482 0.34816 0.34982 0.34999 0.35060 0.35065 0.35228 0.36479 0.38078 0.38105 0.39136 0.41029 0.41605 0.42447 0.43929 0.44400 0.45403 0.45777 0.45820 0.46027 0.46610 0.48970 0.49815 0.61005 RFO step: Lambda=-4.00309201D-08. 1 2 0.00093917 0.00000066 0.00000044 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 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.68193 2.80182 2.67654 2.79828 2.81799 2.80671 2.81740 2.90179 2.92804 2.12688 2.67382 2.71494 2.86880 2.08533 2.09509 2.89667 2.08556 2.11869 2.86868 2.67235 2.09318 2.09169 2.82038 2.69351 2.70397 2.66828 2.68848 2.91113 2.11730 2.08557 2.68942 2.65246 2.06980 2.67051 2.07292 2.66669 2.06222 2.08596 2.08768 2.08994 2.67082 2.07095 2.07091 2.08783 2.08055 2.08997 2.08695 2.08041 2.09192 1.98592 2.00556 1.94885 1.95718 1.93575 1.97865 1.95642 1.91826 1.86419 1.86990 1.87111 2.12534 2.04965 2.10806 1.89685 1.94780 1.88256 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-0.00046 -0.00058 -0.00053 0.00000 -0.00008 0.00005 -0.00002 0.00016 0.00016 0.00019 0.00019 0.00012 -0.00008 0.00008 -0.00011 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00006 0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00033 0.00012 0.00052 0.00031 -0.00048 -0.00027 -0.00040 -0.00020 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 2.68186 2.80183 2.67663 2.79837 2.81788 2.80668 2.81735 2.90176 2.92803 2.12688 2.67384 2.71493 2.86883 2.08535 2.09508 2.89671 2.08556 2.11871 2.86871 2.67233 2.09318 2.09168 2.82038 2.69353 2.70401 2.66828 2.68849 2.91114 2.11731 2.08560 2.68945 2.65247 2.06981 2.67051 2.07293 2.66669 2.06221 2.08596 2.08768 2.08995 2.67082 2.07095 2.07091 2.08782 2.08055 2.08996 2.08693 2.08042 2.09189 1.98610 2.00533 1.94899 1.95706 1.93589 1.97874 1.95636 1.91828 1.86423 1.86983 1.87108 2.12535 2.04960 2.10811 1.89680 1.94776 1.88256 1.91775 1.94861 1.87061 1.92198 1.89411 1.94215 1.91553 1.91664 1.87258 2.09596 2.08975 2.09745 1.93564 1.89492 1.92236 1.91427 1.92432 1.87096 2.07290 2.06380 2.14539 2.06865 2.11974 2.09443 2.05755 2.15669 2.06892 1.96978 1.93357 1.89336 1.91830 1.88960 1.85492 2.10803 2.07159 2.10356 2.10332 2.11153 2.06833 2.12123 2.06399 2.09635 2.11084 2.07862 2.09370 2.10995 2.07864 2.09457 1.92049 1.95972 1.92495 1.88428 1.89724 1.87537 2.08250 2.09856 2.10201 2.09931 2.08738 2.09649 1.92608 1.84223 1.92121 1.92919 1.92517 1.91844 1.93510 1.83942 1.92054 1.93036 1.92001 1.91704 -1.91493 1.23070 -1.03393 -3.11866 1.09509 1.13861 -2.06385 -1.02828 -3.11755 1.09979 0.73141 2.84377 -1.36052 2.91644 -1.25439 0.82451 -1.14342 3.04267 0.98611 2.94305 0.84595 -1.21061 2.76347 -1.36015 0.66958 -1.32751 0.83206 2.86179 -0.17581 2.94874 -2.33929 0.78527 1.94351 -1.21512 3.02076 0.90325 -1.14703 -1.08523 3.08044 1.03016 0.91431 -1.20320 3.02970 0.01778 -3.11757 -3.10621 0.04163 -0.04560 -3.13847 3.07913 -0.01373 0.70441 -2.40814 2.84022 -0.27233 -1.36993 1.80070 0.94621 -1.15816 3.08133 3.03033 0.92596 -1.11774 -1.19836 2.98046 0.93676 -0.39618 1.69668 -2.53015 2.73915 -1.45118 0.60517 -0.02245 3.11511 3.12539 -0.02023 -0.41004 2.72593 2.68042 -0.46680 3.11248 -0.03323 0.02177 -3.12394 0.05130 -3.08496 -3.11890 0.02802 3.10293 -0.02990 -0.00919 3.14116 3.12325 -0.00932 -0.02400 3.12662 -0.99736 1.10186 -3.09032 3.11786 -1.06610 1.02490 1.09868 -3.08528 -0.99428 -0.01338 -3.09299 3.13224 0.05263 -3.10600 -0.02437 0.03952 3.12114 -0.01426 -3.14017 3.11850 -0.00741 0.00086 3.13908 3.13334 -0.01162 0.01844 -3.11976 -3.13887 0.00611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.004079 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.491212e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 15 17 17 18 18 19 19 19 20 20 21 22 22 22 23 23 23 14 22 16 23 4 7 13 5 6 24 8 10 11 25 26 9 27 28 9 15 29 30 12 14 12 17 18 19 31 32 16 16 33 20 34 21 35 36 37 38 21 39 40 41 42 43 44 45 46 1.4192 1.4827 1.4164 1.4808 1.4912 1.4852 1.4909 1.5356 1.5495 1.1255 1.4149 1.4367 1.5181 1.1035 1.1087 1.5329 1.1036 1.1212 1.518 1.4141 1.1077 1.1069 1.4925 1.4253 1.4309 1.412 1.4227 1.5405 1.1204 1.1036 1.4232 1.4036 1.0953 1.4132 1.0969 1.4112 1.0913 1.1038 1.1048 1.1059 1.4133 1.0959 1.0959 1.1048 1.101 1.106 1.1044 1.1009 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 4 4 7 3 3 3 5 5 6 4 4 8 4 4 4 11 11 25 3 3 3 9 9 27 5 5 9 7 7 7 8 8 29 5 5 12 6 6 12 10 10 11 3 3 3 19 19 31 1 1 10 8 8 16 2 2 14 11 11 20 12 12 21 13 13 13 36 36 37 17 17 21 18 18 20 1 1 1 41 41 42 2 2 2 44 44 45 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 7 13 13 5 6 24 6 24 24 8 10 10 11 25 26 25 26 26 9 27 28 27 28 28 9 15 15 8 29 30 29 30 30 12 14 14 12 17 17 11 18 18 19 31 32 31 32 32 10 16 16 16 33 33 14 15 15 20 34 34 21 35 35 36 37 38 37 38 38 21 39 39 20 40 40 41 42 43 42 43 43 44 45 46 45 46 46 113.785 114.9103 111.6608 112.1384 110.9101 113.3684 112.0944 109.908 106.8103 107.1371 107.2068 121.7733 117.4364 120.783 108.6813 111.601 107.8625 109.8748 111.6471 107.1776 110.1222 108.5264 111.2738 109.7507 109.8172 107.291 120.0927 119.7363 120.1701 110.9049 108.5754 110.1414 109.6807 110.2522 107.1966 118.7678 118.2477 122.9218 118.5238 121.4528 120.0025 117.8884 123.5695 118.5414 112.8568 110.7861 108.485 109.9087 108.2667 106.2797 120.7874 118.6847 120.5275 120.5113 120.9828 118.5055 121.5377 118.2588 120.1108 120.9409 119.0974 119.9599 120.8905 119.0978 120.0097 110.0374 112.2819 110.2935 107.9596 108.7032 107.4515 119.319 120.2391 120.4357 120.2814 119.5991 120.1193 110.3563 105.5516 110.0778 110.5311 110.3056 109.9202 110.8742 105.3927 110.0378 110.6022 110.0116 109.8324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 14 14 14 23 23 16 16 16 7 7 7 13 13 13 4 4 4 13 13 13 4 4 4 7 7 7 3 3 6 6 24 24 3 3 3 5 5 5 24 24 24 4 4 10 10 4 4 8 8 4 4 25 25 26 26 3 3 3 27 27 27 28 28 28 5 5 5 15 15 15 5 5 9 9 5 5 14 14 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 3 3 3 31 31 31 32 32 32 1 1 10 10 8 8 33 33 11 11 34 34 12 12 35 35 17 17 39 1 1 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 14 14 22 22 22 16 16 23 23 23 4 4 4 4 4 4 7 7 7 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 10 16 41 42 43 14 15 44 45 46 5 6 24 5 6 24 9 27 28 9 27 28 19 31 32 19 31 32 8 10 8 10 8 10 11 25 26 11 25 26 11 25 26 9 15 9 15 12 14 12 14 12 17 12 17 12 17 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 16 33 16 33 11 18 11 18 1 16 1 16 10 18 10 18 20 34 20 34 21 35 21 35 36 37 38 36 37 38 36 37 38 2 15 2 15 2 14 2 14 21 39 21 39 20 40 20 40 18 40 18 -109.6208 70.5998 -59.233 -178.6754 62.7527 65.2156 -118.2839 -58.8246 -178.5336 63.1086 41.9263 162.9516 -77.9329 167.1074 -71.8674 47.2482 -65.5268 174.318 56.4867 168.6135 48.4582 -69.3731 158.348 -77.9224 38.3763 -76.0592 47.6704 163.9691 -10.0811 168.9376 -134.0383 44.9805 111.3453 -69.6359 173.0841 51.7614 -65.7116 -62.1777 176.4996 59.0266 52.3917 -68.931 173.5959 1.0031 -178.6422 -177.9832 2.3715 -2.5983 -179.8048 176.4307 -0.7758 40.3655 -137.9713 162.7404 -15.5965 -78.4868 103.1764 54.2062 -66.37 176.5347 173.6191 53.0429 -64.0524 -68.6661 170.7577 53.6624 -22.6756 97.2432 -144.9396 156.9681 -83.1131 34.7041 -1.2865 178.4873 179.0685 -1.1577 -23.5027 156.1754 153.5656 -26.7564 178.3254 -1.8993 1.2427 -178.982 2.9384 -176.7562 -178.6999 1.6054 177.7855 -1.7133 -0.5271 179.9742 178.9491 -0.535 -1.3748 179.1411 -57.1457 63.1287 -177.065 178.6418 -61.0838 58.7225 62.9514 -176.7741 -56.9678 -0.7858 -177.2224 179.4342 2.9976 -177.9333 -1.3811 2.2874 178.8396 -0.8169 -179.9185 178.6776 -0.4241 0.049 179.8557 179.5284 -0.6649 1.0565 -178.7492 -179.8436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:19,23,22,13,20,21,17,18,9,7,6,15,11,8,12,4,16,5,10,14,3,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s1s10;s8;s2s14s15;s11;s12;s13;s17;s18s20;s1;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922321 0.000000 6.197113 6.414416 0.000000 4.954051 5.686877 1.505125 0.000000 3.720002 4.168303 2.518414 1.519268 0.000000 5.065436 6.374236 2.486076 1.549463 2.484667 0.000000 6.476705 6.070277 1.498424 2.468976 2.844798 3.813404 0.000000 4.202335 3.607488 2.871778 2.555456 1.404217 3.697153 2.517392 0.000000 5.699056 4.799990 2.468050 2.966440 2.520871 4.230027 1.534134 1.500469 0.000000 2.443995 3.751886 3.799264 2.510194 1.413749 2.847253 4.250698 2.446662 3.821005 0.000000 4.268257 6.196658 3.800683 2.480410 2.882174 1.500454 4.941389 4.266639 5.177316 2.488938 0.000000 2.926201 5.026626 4.292550 2.828240 2.487177 2.510522 5.095448 3.784224 5.004450 1.477803 1.416706 0.000000 7.427903 7.862357 1.504082 2.479850 3.838198 3.035493 2.468090 4.330319 3.807536 4.985617 4.351591 5.149804 0.000000 1.396453 2.500983 4.932854 3.806174 2.430050 4.192214 5.110120 2.806480 4.304154 1.408705 3.753619 2.530556 6.239914 0.000000 3.703061 2.304296 4.265376 3.835503 2.431126 4.821040 3.789519 1.397874 2.500684 2.829292 5.113303 4.306425 5.728004 2.441561 0.000000 2.415273 1.372741 5.122418 4.322752 2.804117 5.021546 4.922429 2.422582 3.790701 2.447408 4.909485 3.818822 6.550682 1.413880 1.403392 0.000000 5.167728 7.417623 4.909334 3.703901 4.271331 2.525175 6.152979 5.661636 6.527528 3.776537 1.398082 2.438738 5.139033 4.928078 6.488936 6.184488 0.000000 2.792870 5.413910 5.645297 4.153538 3.746631 3.792874 6.383566 4.940672 6.255381 2.523050 2.428680 1.401513 6.415864 3.036598 5.215435 4.426642 2.798882 0.000000 8.632467 8.796808 2.481925 3.800122 4.995314 4.209903 3.084599 5.215145 4.344044 6.225556 5.642992 6.490007 1.528840 7.394817 6.573123 7.547949 6.386638 7.806327 0.000000 5.075495 7.668210 6.132406 4.798794 5.105349 3.806237 7.260007 6.485814 7.526219 4.287216 2.423634 2.810265 6.419837 5.192100 7.113853 6.562895 1.399086 2.421559 7.730032 0.000000 4.045287 6.782616 6.437258 4.975298 4.893596 4.298440 7.354298 6.183388 7.407768 3.799974 2.799871 2.430918 6.964585 4.411249 6.570281 5.812154 2.421801 1.398271 8.351230 1.396447 0.000000 1.456489 3.716005 6.694232 5.509493 4.403534 5.255828 7.175676 4.945611 6.374552 3.156661 4.436735 3.343589 7.908460 2.377047 4.516085 3.315094 5.166876 3.204502 9.009717 5.051779 4.171769 0.000000 2.648376 1.450629 7.529739 6.604632 5.116450 7.119866 7.315152 4.838193 6.142563 4.344444 6.651354 5.341884 8.929673 2.947980 3.648942 2.429867 7.712205 5.357272 9.970792 7.704062 6.636165 3.386723 0.000000 5.217719 6.095116 2.180276 1.126668 2.141232 2.188886 2.859532 3.164863 3.583998 2.874958 2.686038 2.959197 2.675231 4.169022 4.356234 4.758361 3.712700 4.067051 4.166997 4.659124 4.797277 5.958819 6.909555 0.000000 6.129354 7.459853 2.694252 2.197778 3.458684 1.107916 4.151117 4.592143 4.873390 3.918517 2.173774 3.426610 2.655071 5.285471 5.810102 6.100093 2.667913 4.574282 3.746084 4.048123 4.822519 6.287854 8.219330 2.576063 0.000000 5.116541 6.257452 2.740848 2.189275 2.733214 1.111870 4.039154 3.716913 4.199607 3.093775 2.158399 2.986188 3.479714 4.245703 4.745922 4.966203 3.119375 4.280644 4.342621 4.368249 4.836719 5.065284 7.053509 3.112248 1.764796 0.000000 7.531471 6.947347 2.129096 3.423110 3.909121 4.606786 1.112078 3.465737 2.174337 5.321920 5.865739 6.140217 2.628321 6.154077 4.644388 5.872583 7.014219 7.453006 2.667039 8.192541 8.379381 8.173177 8.254231 3.812635 4.767742 4.730325 0.000000 6.575045 6.206639 2.186119 2.739176 3.105479 4.227351 1.111861 2.872141 2.181808 4.402657 5.151194 5.194574 2.817719 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0.74461 0.44638 0.90125 0.91940 0.80299 -0.05003 -0.01244 0.20485 1.17423 0.81404 0.72032 0.69369 0.89423 0.89365 0.90021 0.17093 0.23105 0.18233 1.17433 0.81416 0.72876 0.64433 0.92129 0.81139 0.89757 0.15064 0.05783 0.18452 1.17432 0.81375 0.75189 0.40105 0.92019 0.92330 0.77008 -0.11626 -0.28090 0.20622 1.17422 0.81412 0.72190 0.65696 0.87079 0.90178 0.92076 0.10612 0.19021 0.21963 1.17425 0.81363 0.74524 0.46976 0.92798 0.91437 0.79737 -0.16951 -0.07711 0.23892 1.17434 0.81370 0.75493 0.39559 0.88971 0.93236 0.78122 -0.12162 -0.13199 0.11196 1.17428 0.81370 0.74677 0.47818 0.91446 0.90696 0.81196 -0.00572 -0.04759 0.13364 1.17434 0.81419 0.73300 0.61999 0.81851 0.88865 0.91701 0.03602 0.13530 0.16003 1.17428 0.81377 0.75255 0.35266 0.80397 0.89893 0.88227 0.00080 0.11079 0.24590 1.17428 0.81393 0.74450 0.58102 0.91268 0.94280 0.79924 0.17325 0.22234 0.25343 1.17436 0.81379 0.76847 0.32404 0.84887 0.89503 0.82309 -0.05505 0.00381 0.20357 1.17434 0.81396 0.74964 0.55819 0.91070 0.92843 0.79866 0.19802 0.10141 0.24497 1.17434 0.81392 0.75156 0.55130 0.91314 0.93498 0.78421 0.19086 0.02383 0.22084 1.17422 0.81431 0.72753 0.67203 0.89331 0.91579 0.91297 0.17075 0.21455 0.21699 1.17438 0.81410 0.75479 0.52063 0.89241 0.94331 0.78643 0.01216 0.15282 0.19124 1.17436 0.81410 0.75197 0.52626 0.90301 0.93003 0.79553 0.13905 0.02617 0.22025 1.17435 0.81421 0.74926 0.68247 0.95497 0.94413 0.74410 0.20488 0.17985 0.08521 1.17434 0.81422 0.75322 0.67871 0.71247 0.96442 0.96760 0.07169 0.16928 0.19988 0.50784 0.27562 0.51524 0.26862 0.50600 0.24725 0.51526 0.27740 0.51426 0.28910 0.50757 0.25614 0.51284 0.27450 0.51487 0.29301 0.51558 0.29124 0.51506 0.21790 0.52089 0.23402 0.51147 0.18875 0.50981 0.25450 0.51687 0.26852 0.51427 0.27245 0.52016 0.25151 0.52033 0.24687 0.51910 0.26082 0.51724 0.25222 0.51557 0.23195 0.52129 0.25835 0.51775 0.25946 0.51342 0.24243 -0.0172 -0.8902 -0.4733 1.0083 -118.3229 -132.5573 -138.1379 1.1961 3.8797 2.1659 11.3498 -2.8846 -8.4652 1.1961 3.8797 2.1659 -76.3215 -72.3845 -28.5055 1.1848 -8.7813 -5.7677 -20.2299 -9.2938 -5.5878 7.1087 -5384.2065 -3782.7225 -397.2106 -66.8475 102.6074 98.6937 -26.3705 66.9763 -39.1296 -1530.1812 -1014.7089 -766.9978 6.2504 -23.7864 0.6929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:19,23,22,13,20,21,17,18,9,7,6,15,11,8,12,4,16,5,10,14,3,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s1s10;s8;s2s14s15;s11;s12;s13;s17;s18s20;s1;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845534 0.000000 6.264672 6.532765 0.000000 5.013675 5.779809 1.491216 0.000000 3.767180 4.244433 2.529461 1.535561 0.000000 5.102860 6.392522 2.522439 1.549455 2.476883 0.000000 6.501315 6.186316 1.485249 2.462665 2.830485 3.825186 0.000000 4.254080 3.724901 2.885697 2.578386 1.414925 3.684193 2.512900 0.000000 5.771361 4.960803 2.474280 2.984732 2.541729 4.231279 1.532853 1.518040 0.000000 2.473181 3.777495 3.834627 2.540669 1.436683 2.854768 4.252991 2.479272 3.868426 0.000000 4.317769 6.217313 3.829475 2.492449 2.899142 1.518102 4.949460 4.289309 5.209712 2.504545 0.000000 2.963245 5.041103 4.332315 2.863648 2.520998 2.535080 5.108447 3.827908 5.059268 1.492483 1.430880 0.000000 7.484245 7.964339 1.490901 2.474299 3.843974 3.111583 2.451402 4.334972 3.796945 5.011853 4.392703 5.186865 0.000000 1.419218 2.477949 4.978877 3.847325 2.456424 4.209818 5.114180 2.835749 4.353491 1.425345 3.789928 2.563487 6.274184 0.000000 3.732603 2.420479 4.297883 3.869394 2.446787 4.808586 3.804202 1.414149 2.542052 2.852093 5.134946 4.343246 5.748408 2.449465 0.000000 2.445116 1.416363 5.163457 4.363887 2.828792 5.025284 4.929315 2.446527 3.835193 2.473426 4.943477 3.860265 6.578332 1.423181 1.403619 0.000000 5.239633 7.447400 4.932472 3.714965 4.299816 2.556434 6.160660 5.696906 6.565346 3.807635 1.411995 2.462051 5.171900 4.985679 6.527780 6.239934 0.000000 2.851111 5.442948 5.701077 4.213885 3.814022 3.835381 6.419485 5.024797 6.345179 2.568992 2.452901 1.422683 6.461429 3.103168 5.296191 4.510616 2.817022 0.000000 8.748655 8.975983 2.525902 3.820594 5.049809 4.285306 3.138815 5.275609 4.391664 6.302695 5.697710 6.560329 1.540503 7.489892 6.656669 7.640138 6.418889 7.881337 0.000000 5.173429 7.716816 6.173432 4.839566 5.166468 3.856483 7.287203 6.558631 7.598163 4.345533 2.458183 2.854228 6.457923 5.280244 7.191508 6.655938 1.413174 2.449541 7.769334 0.000000 4.128520 6.821110 6.487706 5.030650 4.962517 4.348567 7.388374 6.268675 7.494966 3.854818 2.831361 2.465117 7.006675 4.493330 6.657153 5.908120 2.439390 1.411152 8.408675 1.413339 0.000000 1.482657 3.113327 7.045404 5.890973 4.651779 5.743693 7.354195 5.007645 6.468345 3.464158 5.031991 3.876074 8.320283 2.430995 4.360442 3.092862 5.865216 3.784791 9.458568 5.795779 4.850516 0.000000 3.051499 1.480786 7.442654 6.566209 5.075613 7.236966 7.043817 4.708913 5.962505 4.430263 6.843836 5.520055 8.793862 3.108459 3.495820 2.442458 7.971105 5.609078 9.926067 8.027554 6.948583 3.575387 0.000000 5.241020 6.198072 2.152547 1.125496 2.154806 2.167792 2.878176 3.220138 3.639957 2.867902 2.635809 2.934650 2.641676 4.184566 4.419627 4.804066 3.652972 4.070107 4.158704 4.628431 4.788073 6.316469 6.759748 0.000000 6.157142 7.485370 2.745944 2.208498 3.461668 1.103509 4.196210 4.593912 4.889796 3.923904 2.159031 3.433362 2.779542 5.300690 5.810342 6.108472 2.652719 4.593130 3.832436 4.053626 4.839117 6.788420 8.317383 2.579417 0.000000 5.108530 6.192985 2.797809 2.164213 2.668979 1.108676 4.034905 3.629877 4.149908 3.056234 2.185300 2.989861 3.598922 4.208992 4.649991 4.895863 3.189795 4.304333 4.487498 4.444706 4.888552 5.485640 7.212594 3.076301 1.780320 0.000000 7.567003 7.083536 2.113205 3.405396 3.898454 4.622740 1.103632 3.465228 2.170482 5.330565 5.873938 6.154086 2.590221 6.168824 4.668031 5.890074 7.017423 7.484367 2.715581 8.210843 8.405283 8.362173 7.982015 3.803724 4.813660 4.755565 0.000000 6.515419 6.265619 2.161327 2.716427 3.042537 4.225170 1.121164 2.839080 2.184471 4.334274 5.117090 5.143815 2.807573 5.175919 4.008506 5.031212 6.279957 6.324573 3.719145 7.284561 7.292557 7.547951 6.906712 2.690344 4.594668 4.665383 1.791803 0.000000 6.206430 5.318631 2.759975 3.461602 3.109845 4.416872 2.158308 2.159615 1.107665 4.377390 5.539847 5.522374 4.048689 4.825175 3.007651 4.277488 6.870309 6.863425 4.340446 7.982800 7.972382 6.678778 6.497424 4.321346 5.020283 4.073850 2.443657 3.087876 0.000000 6.248612 4.996314 3.434873 3.954973 3.387280 5.286670 2.177904 2.166306 1.106873 4.600026 6.178755 5.887263 4.615893 4.856704 2.703260 4.079043 7.543582 7.084304 5.111721 8.508161 8.298578 6.978145 5.891361 4.442783 5.945215 5.243407 2.538567 2.481192 1.782429 0.000000 7.764550 8.226959 2.159572 2.899056 4.193869 3.780806 2.629552 4.659672 4.120115 5.325951 4.831709 5.495084 1.120424 6.566362 6.032772 6.855995 5.561600 6.660424 2.191803 6.727367 7.199625 8.753482 8.903520 2.642033 3.493635 4.452925 2.756801 2.528614 4.602676 4.758569 0.000000 7.446392 8.300269 2.117588 2.551467 4.067923 2.645450 3.381306 4.850232 4.586608 5.004626 3.837049 4.865555 1.103637 6.366806 6.242949 6.889211 4.379114 6.065602 2.157999 5.694142 6.414260 8.245406 9.108354 2.642866 1.985698 3.256178 3.657487 3.692005 4.796957 5.499393 1.779504 0.000000 4.596551 2.612886 4.943447 4.764029 3.446607 5.773088 4.194227 2.189560 2.766310 3.947153 6.202890 5.438465 6.377146 3.432612 1.095291 2.153418 7.602922 6.367982 7.122179 8.286295 7.739523 5.087192 3.676397 5.321715 6.731770 5.549482 4.879182 4.417325 3.105096 2.536319 6.637332 6.992879 0.000000 6.267241 8.354004 5.033934 4.059321 4.924732 2.758382 6.391352 6.282879 6.956649 4.672497 2.168741 3.451116 5.008162 5.920878 7.246216 7.101337 1.096943 3.913892 6.101017 2.179136 3.435416 6.823229 8.960101 4.035999 2.410955 3.346402 7.124066 6.584984 7.172052 7.980200 5.463449 4.063647 8.290689 0.000000 2.215831 4.887088 6.319073 4.853051 4.157382 4.705509 6.836095 5.169249 6.589632 2.793752 3.440958 2.173691 7.198753 2.827888 5.164648 4.172514 3.908302 1.091280 8.630059 3.437462 2.173168 3.289033 4.827160 4.698364 5.550467 5.101941 7.930918 6.669122 7.164832 7.200482 7.336360 6.919286 6.175173 5.005163 0.000000 8.725138 8.961058 2.766980 4.002923 5.144978 4.176780 3.563897 5.362516 4.535324 6.345365 5.664872 6.592972 2.181033 7.496780 6.698669 7.652277 6.374532 7.950257 1.103845 7.772220 8.462010 9.273383 10.027686 4.577027 3.721830 4.124319 3.199527 4.363540 4.233563 5.353494 3.108164 2.512752 7.162306 6.003002 8.730047 0.000000 9.070208 8.962878 2.847251 4.290609 5.310423 5.024223 2.909654 5.254364 4.116252 6.669746 6.436736 7.134935 2.210024 7.737602 6.568423 7.691788 7.287983 8.479100 1.104753 8.612114 9.133502 9.798052 9.914381 4.633260 4.740514 5.169753 2.138461 3.485634 4.056257 4.638327 2.567732 3.097923 6.876745 7.067041 9.134037 1.786335 0.000000 9.617677 9.992101 3.475023 4.620942 5.965419 4.951128 4.110173 6.296001 5.447105 7.151323 6.277333 7.251398 2.185880 8.402756 7.691917 8.635257 6.806815 8.504055 1.105949 8.136210 8.892450 10.365993 10.891520 4.782084 4.301453 5.258053 3.659013 4.520168 5.441124 6.126826 2.523277 2.478319 8.181885 6.353349 9.308349 1.795698 1.782255 0.000000 6.164786 8.774364 7.060616 5.795376 6.230967 4.735940 8.233606 7.630756 8.624888 5.441251 3.449366 3.950122 7.190376 6.355646 8.286033 7.740814 2.181270 3.444333 8.445009 1.095901 2.183521 6.711709 9.046017 5.538049 4.746117 5.311733 9.114654 8.222475 8.988431 9.549715 7.440595 6.332073 9.380577 2.512899 4.345244 8.438435 9.349039 8.702230 0.000000 4.550643 7.336583 7.546907 6.079119 5.929649 5.444069 8.393489 7.185152 8.464057 4.738419 3.927155 3.452938 8.054158 5.168482 7.450149 6.573405 3.435471 2.172547 9.474138 2.180114 1.095876 5.211093 7.284512 5.774309 5.914554 5.968650 9.425969 8.235073 8.974165 9.216648 8.189695 7.458688 8.510021 4.345415 2.498273 9.549061 10.193322 9.933664 2.518412 0.000000 2.135080 2.455867 7.267250 6.268775 4.899541 6.283077 7.402287 4.941205 6.327810 3.932058 5.784913 4.653956 8.636102 2.708082 4.049129 2.823802 6.747807 4.749458 9.681491 6.802408 5.894849 1.104832 3.110971 6.782785 7.358645 5.921882 8.355856 7.645016 6.468416 6.717005 9.086795 8.683530 4.573876 7.668974 4.234130 9.472564 9.913131 10.651305 7.749081 6.290030 0.000000 2.070199 3.870178 8.020978 6.792232 5.610401 6.567804 8.360800 6.038339 7.520275 4.323944 5.675014 4.495450 9.243356 3.330060 5.369287 4.038145 6.319859 4.060627 10.431805 6.009592 4.937208 1.100979 3.991814 7.119879 7.573312 6.373972 9.390103 8.490729 7.767644 8.008116 9.637761 9.105230 6.069805 7.309578 3.416813 10.261754 10.808434 11.305013 6.823033 5.066980 1.812739 0.000000 2.132433 3.828135 6.703404 5.576667 4.506271 5.181157 7.198348 4.999807 6.390118 3.383844 4.518478 3.599879 7.929328 2.730960 4.589859 3.529399 5.286625 3.673217 9.000461 5.325687 4.596808 1.105962 4.532861 6.115202 6.174929 4.796884 8.171089 7.517323 6.471408 7.042136 8.475565 7.765622 5.382624 6.158672 3.487663 8.715544 9.420381 9.886308 6.212600 5.074925 1.814351 1.806941 0.000000 2.377247 2.139567 7.539012 6.483737 5.064414 7.004834 7.320244 5.006236 6.388828 4.152891 6.392768 4.997749 8.824548 2.851998 3.985406 2.729058 7.393530 4.844187 10.059287 7.286969 6.115225 3.055558 1.104366 6.585929 8.072600 7.060357 8.329713 7.140648 6.962502 6.462781 8.922069 9.015776 4.413903 8.430974 3.955528 10.167870 10.158938 10.975869 8.261111 6.346915 2.903983 3.279712 4.083547 0.000000 3.848143 2.066432 8.425707 7.595908 6.084222 8.225989 7.986399 5.626596 6.812000 5.441262 7.834220 6.509913 9.808178 4.068887 4.319908 3.334330 8.940905 6.537544 10.888904 8.953624 7.838860 4.041907 1.100906 7.836934 9.317309 8.123975 8.881084 7.890325 7.261557 6.668664 9.945663 10.139457 4.307465 9.934351 5.709252 10.948945 10.841753 11.878573 9.951014 8.105643 3.388335 4.304848 5.040605 1.813076 0.000000 3.722818 2.131077 7.300467 6.512365 5.084658 7.386200 6.732566 4.614286 5.729439 4.641569 7.076891 5.788462 8.595194 3.514193 3.474828 2.749256 8.239252 5.945324 9.730834 8.347143 7.297643 4.507476 1.106994 6.589857 8.427084 7.473507 7.635843 6.454847 6.398424 5.507860 8.581040 8.997533 3.548758 9.207449 5.196695 9.943597 9.639735 10.671620 9.376187 7.659834 4.127766 4.962144 5.410168 1.811569 1.806755 0.000000 0.3246885 0.2268650 0.1404651 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 15062 LenP2D= 47539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.12D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.440311149378 -979.555379866104 -0.115068716725 -979.739630906583 -0.184251040479 -979.756161776327 -0.016530869744 -979.779475000340 -0.023313224013 -979.780430268914 -0.000955268574 -979.780489698814 -0.000059429900 -979.780507434638 -0.000017735825 -979.780418189589 0.000089245050 -979.780417935165 0.000000254424 -979.780418746310 -0.000000811146 -979.780418902915 -0.000000156605 -979.780418946212 -0.000000043297 -979.780418949105 -0.000000002894 -979.780418949284 -0.000000000179 -979.780418949257 0.000000000027 -979.780418949 16 9.757124681870e+02 -6.222744617884e+03 2.296653652911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.75988244e-03 -3.50233016e-01 -1.86206263e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006888899 -0.003820626 0.004543291 -0.005761346 0.006752252 -0.001520246 -0.000818535 -0.003196910 0.016413229 0.010084971 0.000545689 -0.008963107 0.005753527 -0.001641308 -0.001791087 0.004699796 0.003426087 -0.003613556 0.004407586 0.001901631 -0.011706288 0.002683035 0.005304713 0.001076592 0.010168322 0.006854502 -0.003952990 0.004894845 -0.002393162 0.000487623 0.006578612 -0.000819463 -0.001863856 0.002223484 0.007175665 0.000102198 -0.006135866 -0.002240325 -0.010824858 0.003891117 0.009667722 0.006844631 0.003452130 -0.007118639 -0.000687506 0.013124422 0.005060441 -0.000449524 0.001456699 -0.002639542 -0.000294788 -0.013532433 -0.001137149 0.007594154 0.002679240 -0.000071931 -0.002741788 0.001003729 -0.013009841 -0.002268906 -0.007643532 -0.001959501 0.004170058 -0.007434291 -0.004834473 0.006483436 -0.005472241 0.010950092 0.004297125 0.002105187 -0.001195088 -0.002334154 -0.005780547 -0.001897940 0.001403674 0.000379703 0.004196464 0.002914269 -0.004423010 -0.002283367 0.000955162 -0.001169318 -0.002986665 0.004090645 0.002268041 -0.001503701 0.003821503 -0.001237578 -0.000544777 0.000745930 -0.001407020 0.001161635 0.004364747 0.002281737 0.007956047 0.002285202 -0.000621945 0.003812730 -0.000045760 0.005340968 -0.001820453 -0.001680972 0.001980106 -0.001299548 -0.000782532 -0.002710447 -0.001350262 -0.002606877 0.002816107 0.004741755 0.002814606 0.006273660 -0.003900855 0.001580246 -0.000198068 -0.005330393 -0.000003964 -0.004066283 -0.002773764 0.002206216 -0.001350010 0.005160435 -0.008196832 -0.005017474 -0.003981472 -0.007851712 0.002140965 -0.005059489 -0.005111856 -0.008399635 -0.002818753 -0.002612353 -0.008576426 0.000153314 0.000477957 -0.004043082 -0.001191778 0.002233016 0.016413229 0.005040515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.795615410319 -979.795626220402 -0.000010810082 -979.795625846657 0.000000373745 -979.795626328260 -0.000000481602 -979.795626344115 -0.000000015856 -979.795626346800 -0.000000002685 -979.795626347093 -0.000000000293 -979.795626347143 -0.000000000050 -979.795626347114 0.000000000029 -979.795626347 9 9.748188221573e+02 -6.172460718590e+03 2.272102921895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776123 -18.775065 -13.986910 -9.953829 -9.952598 -9.935822 -9.934816 -9.930727 -9.916912 -9.915861 -9.915533 -9.909480 -9.909150 -9.908839 -9.907969 -9.899788 -9.897309 -9.897291 -9.896464 -9.894818 -9.894024 -9.892020 -9.881929 -0.958919 -0.937095 -0.843654 -0.788704 -0.766933 -0.724335 -0.709954 -0.690297 -0.669174 -0.666397 -0.654450 -0.631298 -0.623644 -0.602654 -0.568816 -0.562530 -0.556239 -0.534208 -0.521494 -0.500077 -0.484975 -0.463666 -0.454851 -0.445055 -0.433115 -0.421646 -0.415653 -0.407125 -0.403655 -0.397236 -0.393540 -0.389836 -0.388078 -0.386638 -0.375263 -0.371508 -0.366925 -0.357394 -0.348660 -0.344445 -0.338081 -0.331301 -0.325043 -0.319482 -0.317281 -0.312008 -0.306607 -0.302978 -0.292645 -0.289065 -0.278403 -0.272820 -0.269978 -0.243401 -0.235788 -0.213612 -0.208922 -0.192806 -0.189465 -0.162804 -0.059358 -0.031108 -0.023467 -0.000677 0.036783 0.060782 0.080229 0.086136 0.091688 0.096895 0.102559 0.106605 0.113810 0.116674 0.121807 0.127441 0.129597 0.132969 0.137819 0.140254 0.142248 0.150412 0.151909 0.161905 0.164508 0.164865 0.168237 0.174052 0.176755 0.179601 0.181115 0.183551 0.186175 0.186439 0.193405 0.196861 0.201406 0.213629 0.219352 0.220207 0.225243 0.233373 0.237645 0.241820 0.243097 0.247774 0.253471 0.260596 0.262717 0.272266 0.275172 0.283599 0.291330 0.294622 0.299985 0.305210 0.307275 0.312488 0.322100 0.325521 0.326535 0.329468 0.342623 0.346456 0.354311 0.363265 0.363807 0.366226 0.373198 0.376200 0.382438 0.384458 0.389647 0.394304 0.399603 0.400680 0.413597 0.418925 0.423617 0.434938 0.440657 0.442587 0.445360 0.455004 0.458230 0.469373 0.478461 0.485722 0.487223 0.499183 0.500191 0.519003 0.524511 0.538172 0.551849 0.554683 0.567904 0.584108 0.594415 0.603276 0.611600 0.621224 0.626383 0.634561 0.640352 0.643156 0.665655 0.671632 0.687485 0.695864 0.729806 0.749016 0.754739 0.776817 0.800478 0.830614 0.840477 0.856966 0.875674 0.880586 0.886535 0.895514 0.896342 0.907775 0.924940 0.935597 0.940628 0.954364 0.967605 0.975919 0.980008 0.992431 0.998646 1.007399 1.016446 1.022780 1.040232 1.051016 1.069778 1.075776 1.093845 1.104391 1.116282 1.123885 1.127019 1.135947 1.140421 1.149167 1.160997 1.163164 1.180252 1.186577 1.196093 1.212697 1.225727 1.247019 1.262206 1.266518 1.278600 1.298006 1.346847 1.366823 1.390994 1.403275 1.455206 1.475334 1.501075 1.656269 1.746211 1.772331 22.304709 22.464631 22.526376 22.537138 22.542690 22.559988 22.576990 22.594831 22.624682 22.642820 22.648567 22.660820 22.681055 22.700414 22.712601 22.731907 22.745181 22.767370 22.804101 22.848415 31.585648 41.562557 41.577346 29.117429 29.117524 22.048807 15.954404 15.954846 15.958431 15.958528 15.957932 15.958543 15.952797 15.957692 15.953333 15.952686 15.953453 15.953542 15.955701 15.954218 15.952728 15.955580 15.955735 15.955141 15.953883 15.956983 2.425090 2.619601 1.653388 1.525808 1.519983 1.467103 1.559029 1.582727 1.545323 1.608312 1.647708 1.591749 1.606273 1.641830 1.464354 1.543203 1.542955 1.438912 1.513555 1.513853 1.525252 1.422361 1.245532 1.264330 1.395108 1.225119 1.254318 1.289271 1.169057 1.266664 1.325223 1.182227 1.191454 1.366473 1.232559 1.270236 1.229630 1.225385 1.161319 1.270935 1.264047 1.243597 1.234927 1.303075 1.199652 1.292905 1.270662 1.554735 1.347523 1.518168 1.546455 1.681825 1.575302 1.617695 1.717555 1.375054 2.027287 1.681042 1.380334 1.664450 1.443193 1.520643 1.562722 1.521694 1.985084 1.930499 1.540886 1.140319 1.125996 1.275711 1.551635 1.384669 1.230981 1.390842 1.462201 1.246841 1.171428 1.444117 1.364939 1.234966 1.243683 1.364419 1.058627 1.148101 1.443603 1.234809 1.159654 1.167697 1.284430 1.249977 1.319681 1.186102 1.250766 1.186346 1.488143 1.365381 1.565416 1.804925 1.469957 1.656189 1.736484 1.351576 1.520911 1.514763 1.533660 1.522280 1.335732 1.425799 1.393701 1.332417 1.594481 1.545780 1.617089 1.580834 1.632330 1.574815 1.525615 1.956022 1.593778 1.765042 2.063509 1.512415 1.749146 1.775106 1.908165 2.140337 1.757197 1.607226 1.804771 1.581984 1.696477 2.163943 2.146913 2.132531 1.744154 2.105713 1.829925 1.854337 1.813314 1.831258 2.382276 2.278820 1.796909 2.097994 2.310868 1.832779 1.884433 2.119948 2.240117 1.835246 1.858450 1.954626 1.932235 1.989687 2.026354 2.060581 2.132073 1.923009 2.066269 2.680181 2.342110 2.815993 2.178541 2.208088 2.645943 2.261679 2.574161 2.414889 2.372346 2.105952 2.468112 2.323993 2.439134 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13232 0.85943 0.93684 0.92603 1.05509 1.30249 1.07133 0.26715 0.44833 0.31894 1.13233 0.85942 0.94004 0.91651 1.04543 1.26049 1.11983 0.23752 0.42767 0.36272 1.15943 0.83078 0.82836 0.80937 0.89109 0.90110 1.20639 0.06460 0.04801 0.39413 1.17435 0.81395 0.72399 0.63045 0.81918 0.86607 0.90767 0.01915 0.05176 0.15412 1.17434 0.81364 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35 36 37 38 39 40 41 42 43 44 45 46 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.317956 -0.301962 -0.133254 -0.160688 0.050081 -0.665788 -0.392653 0.420021 -0.565729 0.137908 0.379155 0.124347 -0.308969 0.009019 -0.623527 0.220652 -0.461893 -0.362989 -0.691511 -0.244215 -0.264606 -0.526450 -0.526862 0.211326 0.220069 0.245532 0.209959 0.192390 0.237638 0.211289 0.187285 0.202951 0.259726 0.235302 0.288175 0.229624 0.211046 0.208459 0.224811 0.225486 0.254560 0.225092 0.228386 0.254088 0.225998 0.218678 0.00000 1.72049606e-01 3.75723386e-02 2.44343467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4373 0.0955 0.6211 0.7656 -119.4912 -129.4943 -137.7202 -0.2485 0.7512 4.8261 9.4107 -0.5924 -8.8183 -0.2485 0.7512 4.8261 -72.5702 -41.2194 -5.4552 -2.4049 -2.5359 10.4490 -23.5059 0.2066 15.7609 -4.7429 -5456.8555 -3832.4509 -430.9183 -18.9740 34.2146 112.4320 29.7012 3.7136 16.5226 -1564.7437 -1031.1059 -794.8667 53.9585 -85.6787 13.6948 0 -979.7956263 3.752E-9 1.228E-5 6.9966392,-0.4404376,-6.5562016,-0.1847213,0.5585027,3.5880799 C01 [X(C20H23N1O2)] 0.1720496 0.0375723 0.2443435 @ 0.000047576 0.000001968 -0.000008972 -0.000038126 0.000025757 -0.000011670 -0.000008376 0.000001038 -0.000000919 0.000005985 -0.000012837 -0.000012557 0.000002761 0.000005900 0.000002650 0.000026852 0.000019794 -0.000009548 0.000003364 0.000001851 -0.000006968 -0.000020930 0.000006191 -0.000004760 0.000012604 0.000019515 -0.000001559 0.000004826 -0.000003205 0.000005259 -0.000008225 -0.000007857 0.000003627 -0.000012480 0.000022534 -0.000000370 0.000004320 -0.000006775 0.000001907 -0.000034269 -0.000032490 0.000005018 -0.000006709 -0.000003360 0.000008861 0.000049187 -0.000019862 0.000004984 -0.000017621 -0.000001464 0.000003533 -0.000010565 -0.000021813 0.000002066 0.000001516 0.000002720 -0.000017138 0.000001920 -0.000004147 -0.000002832 0.000001258 0.000014983 -0.000003020 -0.000003562 0.000003184 0.000006815 0.000026701 0.000023029 0.000039250 -0.000002560 -0.000001145 0.000002745 0.000004866 -0.000003219 0.000001502 -0.000006287 -0.000004097 0.000004764 -0.000000001 -0.000006741 0.000000546 -0.000000937 -0.000000557 0.000004177 0.000003812 -0.000009868 0.000004245 0.000002225 -0.000004029 -0.000000129 -0.000005205 -0.000006824 0.000005092 -0.000008122 -0.000012086 -0.000011215 0.000011564 0.000003819 -0.000007552 -0.000000424 0.000001712 -0.000001594 -0.000000501 0.000009058 -0.000000096 -0.000003998 -0.000008628 0.000003843 0.000006015 -0.000012696 -0.000002742 -0.000001358 -0.000006541 0.000001519 -0.000005415 0.000004130 -0.000000917 -0.000005691 0.000004565 0.000000606 0.000001523 0.000006601 0.000003778 -0.000001195 0.000003145 -0.000002490 -0.000005916 0.000005132 0.000005408 -0.000007308 0.000023404 -0.000001604 -0.000007803 0.000001318 -0.000008644 0.000004708 -0.000021107 -0.000004901 286.2194999999998 AuxInfo=1/0/N:19,23,22,13,20,21,17,18,9,7,6,15,11,8,12,4,16,5,10,14,3,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s1s10;s8;s2s14s15;s11;s12;s13;s17;s18s20;s1;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000200669 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:19,23,22,13,20,21,17,18,9,7,6,15,11,8,12,4,16,5,10,14,3,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s1s10;s8;s2s14s15;s11;s12;s13;s17;s18s20;s1;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18596.inp" -scrdir="/scratch/" chk=000200669-Freq.chk nprocshared=4 mem=3GB #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 000200669 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000365 0.000076 0.026415 0.005771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.784191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1945.7433248686 276 644 276 83 83 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 46 46 46 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 0 286.2194999999998 AuxInfo=1/0/N:19,23,22,13,20,21,17,18,9,7,6,15,11,8,12,4,16,5,10,14,3,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s1s10;s8;s2s14s15;s11;s12;s13;s17;s18s20;s1;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845535 0.000000 6.264671 6.532765 0.000000 5.013675 5.779809 1.491216 0.000000 3.767179 4.244433 2.529461 1.535561 0.000000 5.102860 6.392523 2.522440 1.549454 2.476883 0.000000 6.501315 6.186315 1.485249 2.462665 2.830485 3.825186 0.000000 4.254080 3.724901 2.885697 2.578386 1.414924 3.684193 2.512901 0.000000 5.771361 4.960803 2.474279 2.984732 2.541728 4.231279 1.532853 1.518040 0.000000 2.473180 3.777495 3.834627 2.540668 1.436683 2.854768 4.252991 2.479273 3.868426 0.000000 4.317769 6.217313 3.829475 2.492448 2.899142 1.518102 4.949459 4.289308 5.209711 2.504545 0.000000 2.963245 5.041104 4.332315 2.863647 2.520998 2.535080 5.108446 3.827909 5.059267 1.492483 1.430880 0.000000 7.484245 7.964340 1.490902 2.474300 3.843975 3.111583 2.451402 4.334973 3.796945 5.011854 4.392703 5.186865 0.000000 1.419218 2.477950 4.978876 3.847324 2.456424 4.209817 5.114179 2.835749 4.353491 1.425344 3.789928 2.563487 6.274184 0.000000 3.732603 2.420479 4.297883 3.869394 2.446787 4.808586 3.804202 1.414149 2.542052 2.852093 5.134946 4.343246 5.748408 2.449465 0.000000 2.445116 1.416363 5.163456 4.363886 2.828791 5.025284 4.929315 2.446527 3.835193 2.473426 4.943477 3.860266 6.578333 1.423181 1.403619 0.000000 5.239633 7.447400 4.932472 3.714965 4.299817 2.556434 6.160660 5.696906 6.565345 3.807635 1.411996 2.462051 5.171900 4.985679 6.527780 6.239935 0.000000 2.851110 5.442948 5.701077 4.213885 3.814022 3.835382 6.419485 5.024797 6.345179 2.568992 2.452902 1.422684 6.461429 3.103168 5.296191 4.510617 2.817023 0.000000 8.748655 8.975983 2.525902 3.820595 5.049810 4.285307 3.138815 5.275609 4.391664 6.302696 5.697710 6.560329 1.540504 7.489891 6.656669 7.640138 6.418889 7.881338 0.000000 5.173428 7.716816 6.173432 4.839566 5.166468 3.856483 7.287202 6.558631 7.598162 4.345533 2.458184 2.854227 6.457923 5.280243 7.191508 6.655938 1.413174 2.449541 7.769334 0.000000 4.128519 6.821110 6.487706 5.030650 4.962517 4.348566 7.388374 6.268676 7.494966 3.854818 2.831361 2.465117 7.006675 4.493329 6.657153 5.908121 2.439391 1.411152 8.408675 1.413339 0.000000 1.482658 3.113328 7.045403 5.890973 4.651779 5.743693 7.354195 5.007644 6.468345 3.464157 5.031990 3.876074 8.320283 2.430996 4.360441 3.092863 5.865216 3.784791 9.458568 5.795778 4.850516 0.000000 3.051500 1.480786 7.442654 6.566209 5.075613 7.236966 7.043817 4.708914 5.962505 4.430263 6.843836 5.520056 8.793862 3.108460 3.495820 2.442458 7.971106 5.609078 9.926067 8.027554 6.948583 3.575388 0.000000 5.241019 6.198072 2.152547 1.125496 2.154806 2.167792 2.878175 3.220138 3.639956 2.867902 2.635809 2.934650 2.641676 4.184565 4.419626 4.804066 3.652973 4.070107 4.158705 4.628431 4.788074 6.316468 6.759748 0.000000 6.157142 7.485371 2.745944 2.208498 3.461669 1.103509 4.196210 4.593912 4.889796 3.923905 2.159031 3.433362 2.779542 5.300690 5.810343 6.108473 2.652719 4.593130 3.832436 4.053626 4.839117 6.788420 8.317384 2.579417 0.000000 5.108530 6.192985 2.797809 2.164213 2.668979 1.108677 4.034905 3.629877 4.149908 3.056235 2.185300 2.989861 3.598922 4.208991 4.649991 4.895863 3.189795 4.304334 4.487498 4.444706 4.888552 5.485639 7.212595 3.076301 1.780321 0.000000 7.567003 7.083535 2.113205 3.405397 3.898454 4.622741 1.103633 3.465228 2.170481 5.330566 5.873938 6.154086 2.590222 6.168824 4.668031 5.890074 7.017423 7.484367 2.715582 8.210843 8.405283 8.362173 7.982015 3.803724 4.813661 4.755565 0.000000 6.515419 6.265619 2.161327 2.716428 3.042537 4.225171 1.121164 2.839081 2.184471 4.334274 5.117090 5.143816 2.807574 5.175919 4.008507 5.031212 6.279958 6.324574 3.719146 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1.103637 6.366805 6.242949 6.889211 4.379113 6.065602 2.158000 5.694142 6.414260 8.245406 9.108354 2.642866 1.985697 3.256178 3.657487 3.692005 4.796957 5.499392 1.779504 0.000000 4.596551 2.612885 4.943447 4.764029 3.446607 5.773089 4.194228 2.189561 2.766311 3.947153 6.202890 5.438466 6.377147 3.432613 1.095292 2.153418 7.602923 6.367983 7.122179 8.286295 7.739524 5.087192 3.676397 5.321715 6.731771 5.549482 4.879182 4.417325 3.105097 2.536320 6.637332 6.992880 0.000000 6.267241 8.354004 5.033934 4.059320 4.924732 2.758382 6.391351 6.282879 6.956648 4.672497 2.168741 3.451115 5.008161 5.920878 7.246216 7.101337 1.096942 3.913892 6.101017 2.179137 3.435416 6.823228 8.960102 4.036000 2.410954 3.346401 7.124066 6.584985 7.172051 7.980199 5.463448 4.063646 8.290689 0.000000 2.215831 4.887089 6.319073 4.853050 4.157382 4.705509 6.836095 5.169249 6.589632 2.793752 3.440958 2.173691 7.198753 2.827887 5.164648 4.172514 3.908302 1.091280 8.630059 3.437461 2.173168 3.289032 4.827160 4.698364 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3.659014 4.520168 5.441124 6.126826 2.523278 2.478319 8.181885 6.353350 9.308349 1.795698 1.782255 0.000000 6.164785 8.774364 7.060615 5.795376 6.230967 4.735940 8.233606 7.630756 8.624888 5.441251 3.449366 3.950122 7.190376 6.355646 8.286033 7.740815 2.181270 3.444334 8.445010 1.095901 2.183521 6.711708 9.046017 5.538049 4.746117 5.311733 9.114654 8.222476 8.988431 9.549715 7.440595 6.332073 9.380578 2.512899 4.345244 8.438435 9.349040 8.702230 0.000000 4.550643 7.336583 7.546907 6.079119 5.929649 5.444069 8.393489 7.185153 8.464057 4.738419 3.927156 3.452938 8.054159 5.168482 7.450150 6.573406 3.435472 2.172547 9.474139 2.180114 1.095876 5.211093 7.284513 5.774310 5.914554 5.968650 9.425969 8.235074 8.974165 9.216648 8.189695 7.458688 8.510021 4.345415 2.498273 9.549062 10.193323 9.933665 2.518413 0.000000 2.135081 2.455868 7.267250 6.268775 4.899541 6.283077 7.402288 4.941205 6.327810 3.932058 5.784914 4.653957 8.636102 2.708083 4.049129 2.823803 6.747808 4.749459 9.681491 6.802408 5.894849 1.104833 3.110971 6.782786 7.358646 5.921882 8.355856 7.645017 6.468417 6.717005 9.086794 8.683530 4.573876 7.668975 4.234131 9.472564 9.913131 10.651306 7.749082 6.290031 0.000000 2.070200 3.870178 8.020978 6.792231 5.610401 6.567804 8.360800 6.038339 7.520275 4.323944 5.675014 4.495450 9.243356 3.330061 5.369287 4.038145 6.319860 4.060627 10.431805 6.009592 4.937208 1.100979 3.991815 7.119879 7.573313 6.373972 9.390103 8.490729 7.767644 8.008116 9.637760 9.105230 6.069805 7.309578 3.416812 10.261754 10.808435 11.305013 6.823033 5.066980 1.812740 0.000000 2.132434 3.828135 6.703404 5.576666 4.506272 5.181158 7.198348 4.999807 6.390118 3.383844 4.518479 3.599880 7.929328 2.730960 4.589859 3.529399 5.286626 3.673217 9.000461 5.325686 4.596808 1.105961 4.532861 6.115202 6.174929 4.796884 8.171090 7.517324 6.471409 7.042137 8.475565 7.765622 5.382624 6.158672 3.487663 8.715544 9.420382 9.886309 6.212600 5.074925 1.814351 1.806941 0.000000 2.377247 2.139567 7.539012 6.483738 5.064415 7.004835 7.320244 5.006236 6.388828 4.152892 6.392768 4.997750 8.824549 2.851999 3.985407 2.729058 7.393531 4.844188 10.059287 7.286968 6.115225 3.055559 1.104367 6.585929 8.072601 7.060357 8.329714 7.140649 6.962503 6.462781 8.922069 9.015777 4.413903 8.430974 3.955529 10.167870 10.158939 10.975870 8.261111 6.346915 2.903984 3.279712 4.083547 0.000000 3.848143 2.066432 8.425706 7.595907 6.084221 8.225989 7.986399 5.626597 6.812000 5.441262 7.834220 6.509913 9.808178 4.068887 4.319908 3.334330 8.940905 6.537544 10.888905 8.953623 7.838860 4.041908 1.100906 7.836934 9.317309 8.123975 8.881084 7.890325 7.261558 6.668665 9.945662 10.139456 4.307465 9.934351 5.709252 10.948945 10.841754 11.878573 9.951014 8.105643 3.388335 4.304848 5.040605 1.813076 0.000000 3.722817 2.131076 7.300466 6.512365 5.084658 7.386200 6.732566 4.614286 5.729439 4.641569 7.076890 5.788462 8.595194 3.514192 3.474828 2.749255 8.239252 5.945323 9.730834 8.347142 7.297643 4.507476 1.106993 6.589857 8.427085 7.473506 7.635843 6.454847 6.398424 5.507860 8.581039 8.997532 3.548758 9.207448 5.196695 9.943596 9.639735 10.671620 9.376187 7.659834 4.127766 4.962144 5.410167 1.811569 1.806755 0.000000 C20H23NO2 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 0 286.2194999999998 AuxInfo=1/0/N:19,23,22,13,20,21,17,18,9,7,6,15,11,8,12,4,16,5,10,14,3,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:46OONCC3CCC3CC3C3C3CC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s1s10;s8;s2s14s15;s11;s12;s13;s17;s18s20;s1;s2;s4;s6;s6;s7;s7;s9;s9;s13;s13;s15;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3246885 0.2268651 0.1404651 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= 17020 NPrTT= 86457 LenC2= 15062 LenP2D= 47539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.12D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.474767169128 -979.592557971031 -0.117790801903 -979.759554706033 -0.166996735002 -979.775361443303 -0.015806737270 -979.794271108181 -0.018909664878 -979.795400854688 -0.001129746507 -979.795455884738 -0.000055030051 -979.795470505284 -0.000014620546 -979.795634527395 -0.000164022111 -979.795642207296 -0.000007679901 -979.795638903188 0.000003304107 -979.795643043715 -0.000004140526 -979.795643133142 -0.000000089428 -979.795643134800 -0.000000001658 -979.795643134937 -0.000000000137 -979.795643134931 0.000000000005 -979.795643135 16 9.748187483856e+02 -6.172460731211e+03 2.272103014822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250942 IEndB= 250942 NGot= 402653184 MDV= 402495335 LenX= 402495335 LenY= 402418718 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 6.08D+02 1.65D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.62D+02 2.53D+00. 138 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 4.71D-01 5.86D-02. 138 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 2.05D-04 1.05D-03. 82 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.16D-08 1.02D-05. 6 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.79D-12 1.04D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.46D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 643 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.876 2.535 289.158 9.330 -3.200 135.163 476.433 10.758 540.058 31.799 -18.437 239.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8562.700S Sat Nov 4 23:32:35 2017 -18.77613 -18.77506 -13.98692 -9.95383 -9.95260 -9.93583 -9.93482 -9.93072 -9.91691 -9.91586 -9.91554 -9.90948 -9.90915 -9.90884 -9.90797 -9.89979 -9.89731 -9.89729 -9.89646 -9.89482 -9.89402 -9.89202 -9.88193 -0.95892 -0.93710 -0.84366 -0.78870 -0.76693 -0.72433 -0.70996 -0.69030 -0.66917 -0.66640 -0.65445 -0.63130 -0.62364 -0.60265 -0.56881 -0.56253 -0.55624 -0.53421 -0.52149 -0.50008 -0.48497 -0.46367 -0.45485 -0.44506 -0.43311 -0.42164 -0.41565 -0.40713 -0.40365 -0.39723 -0.39354 -0.38983 -0.38808 -0.38664 -0.37527 -0.37151 -0.36692 -0.35739 -0.34866 -0.34445 -0.33808 -0.33130 -0.32504 -0.31948 -0.31728 -0.31201 -0.30660 -0.30298 -0.29264 -0.28906 -0.27840 -0.27282 -0.26997 -0.24340 -0.23579 -0.21361 -0.20892 -0.19281 -0.18947 -0.16280 -0.05936 -0.03111 -0.02347 -0.00067 0.03679 0.06078 0.08023 0.08614 0.09168 0.09690 0.10256 0.10661 0.11381 0.11667 0.12181 0.12744 0.12960 0.13297 0.13782 0.14026 0.14226 0.15041 0.15191 0.16191 0.16451 0.16486 0.16823 0.17405 0.17676 0.17960 0.18112 0.18355 0.18618 0.18644 0.19341 0.19687 0.20141 0.21364 0.21936 0.22020 0.22524 0.23338 0.23765 0.24183 0.24310 0.24777 0.25348 0.26060 0.26273 0.27227 0.27518 0.28360 0.29133 0.29461 0.29999 0.30522 0.30728 0.31250 0.32208 0.32552 0.32654 0.32947 0.34263 0.34646 0.35431 0.36327 0.36380 0.36624 0.37319 0.37620 0.38244 0.38446 0.38964 0.39431 0.39962 0.40068 0.41363 0.41892 0.42363 0.43496 0.44065 0.44258 0.44536 0.45502 0.45823 0.46936 0.47844 0.48571 0.48721 0.49918 0.50020 0.51900 0.52450 0.53818 0.55187 0.55469 0.56791 0.58411 0.59441 0.60327 0.61160 0.62122 0.62641 0.63458 0.64034 0.64313 0.66564 0.67163 0.68749 0.69584 0.72980 0.74904 0.75471 0.77685 0.80048 0.83061 0.84049 0.85697 0.87567 0.88057 0.88653 0.89550 0.89633 0.90777 0.92493 0.93559 0.94063 0.95436 0.96761 0.97592 0.98000 0.99242 0.99864 1.00740 1.01644 1.02278 1.04023 1.05102 1.06978 1.07578 1.09385 1.10439 1.11628 1.12388 1.12702 1.13595 1.14042 1.14916 1.16100 1.16319 1.18024 1.18657 1.19609 1.21269 1.22572 1.24701 1.26217 1.26652 1.27860 1.29805 1.34685 1.36682 1.39100 1.40329 1.45523 1.47534 1.50107 1.65629 1.74621 1.77234 22.30471 22.46463 22.52637 22.53714 22.54269 22.55999 22.57699 22.59483 22.62468 22.64282 22.64857 22.66082 22.68106 22.70041 22.71260 22.73191 22.74518 22.76737 22.80410 22.84842 31.58564 41.56256 41.57735 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.318034 -0.302015 -0.133256 -0.160544 0.050213 -0.665518 -0.392709 0.419748 -0.565696 0.137577 0.378920 0.124628 -0.308973 0.009331 -0.623678 0.220981 -0.461967 -0.363118 -0.691504 -0.244187 -0.264639 -0.526482 -0.526913 0.211324 0.220028 0.245446 0.209957 0.192418 0.237646 0.211275 0.187313 0.202943 0.259687 0.235319 0.288208 0.229630 0.211051 0.208464 0.224793 0.225487 0.254562 0.225107 0.228381 0.254104 0.226011 0.218679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.318034 -0.302015 -0.133256 0.050780 0.050213 -0.200044 0.009666 0.419748 -0.116775 0.137577 0.378920 0.124628 0.081283 0.009331 -0.363991 0.220981 -0.226647 -0.074910 -0.042360 -0.019394 -0.039152 0.181568 0.171882 0.00000 1.67722036e-01 -5.37849296e-02 -2.43966459e-01 2.80876365e+02 2.53507149e+00 2.89157698e+02 9.33023355e+00 -3.20013367e+00 1.35163391e+02 -8.0631 -5.7442 -0.0007 -0.0004 0.0005 7.5060 35.7599 53.1872 56.4309 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6977 53.1748 56.4145 66.8044 79.3448 94.3888 113.4597 130.4436 151.6195 161.5782 168.5719 173.3615 200.0678 223.3325 237.7458 252.8539 272.9228 284.1628 303.7430 319.4442 335.8128 357.8268 374.9277 381.2064 417.0901 443.8251 449.8871 462.4261 508.5043 516.5154 536.7942 537.0471 592.7053 613.4838 640.1317 659.7122 684.4311 702.5857 738.9521 753.0596 760.9977 784.4043 791.2835 795.5649 822.3086 859.2265 880.3348 886.8712 903.6200 927.8270 945.4765 952.5395 964.5381 982.3992 988.6424 1002.0795 1033.6055 1042.1037 1069.2314 1074.2963 1084.8707 1096.9694 1107.3843 1109.8639 1111.8859 1123.8669 1149.5429 1151.9880 1155.9451 1160.4305 1175.3154 1179.0527 1192.4727 1214.8587 1218.9115 1221.0697 1253.4633 1264.6591 1291.2078 1294.9357 1299.7222 1311.9534 1322.0146 1342.7623 1359.3373 1366.1852 1375.3042 1384.7577 1388.0162 1402.0115 1411.7765 1431.6394 1440.1691 1445.5295 1453.1886 1455.1563 1457.4483 1460.1777 1465.6858 1473.0722 1477.2737 1478.1574 1485.6686 1487.2305 1490.3892 1577.3255 1578.4802 1597.0517 1611.9004 2791.5661 2844.1755 2857.3602 2970.2349 2973.9315 2980.0371 2980.4826 2985.6150 3035.6107 3044.6816 3050.2705 3057.3223 3069.1871 3073.6708 3078.9775 3093.0265 3115.8363 3117.4563 3118.6857 3130.8534 3144.4955 3153.4560 3189.2158 3.5446 3.1737 2.3735 3.0521 3.5892 2.8399 3.6959 2.8507 2.0204 1.2420 1.2832 1.7052 2.3788 2.5552 3.6123 2.7846 3.4412 3.7619 3.6710 3.2426 5.6765 3.4683 3.9526 5.0056 5.1612 3.1713 3.3025 3.7213 3.9312 3.4655 3.4308 3.8959 4.4443 4.2690 6.0066 4.5974 5.0192 3.7267 2.9140 2.5367 1.9197 3.3314 1.5255 3.2310 2.2003 3.4907 1.5951 1.5360 4.8831 2.5916 2.8192 1.4724 2.9485 2.6188 1.3280 3.2339 2.1728 2.3402 2.8485 2.9798 2.3616 3.1428 1.9750 1.2465 1.2436 2.0311 1.5385 1.4549 1.3360 1.7336 1.1181 1.5932 1.8360 2.0329 2.0395 1.8688 1.3781 1.5726 1.8448 1.3497 1.5462 1.6155 1.9311 1.9930 2.0917 2.3371 3.3804 1.5832 1.2491 2.5775 1.5979 1.7089 1.4987 1.2309 1.1229 1.9283 1.0971 1.1681 1.0556 1.0668 1.0571 1.0949 1.0553 2.6794 1.0720 6.5476 8.8312 7.4086 6.5939 1.0783 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