Gaussian 09 GINC-KIMIK2026 CBGUSER 000299549 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.2032999999999 0 1 AuxInfo=1/0/N:16,13,12,10,9,5,7,3,19,6,1,17,18,8,2,14,15,4,11/E:(12,13)(16,17)/CRV:9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:49CCCC3CCCC3CCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4s6;s7;s5;s4;s9;s10;s11;s11;s12;s14;s15;s17s18;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28282.inp" -scrdir="/scratch/" chk=000299549.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 000299549 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 2 3 20 21 4 22 23 5 24 25 8 11 10 26 27 7 8 28 29 9 30 31 32 12 33 34 13 35 36 14 15 16 37 38 39 40 41 17 42 18 43 44 45 46 19 47 19 48 49 1.537 1.5337 1.1081 1.1076 1.5059 1.109 1.1095 1.5345 1.1072 1.1069 1.3409 1.4855 1.5352 1.1071 1.1069 1.537 1.4981 1.1103 1.111 1.5343 1.1072 1.1072 1.0927 1.5347 1.1068 1.1079 1.5271 1.1076 1.1075 1.4034 1.4034 1.5272 1.1075 1.1076 1.096 1.0959 1.0956 1.3974 1.0883 1.3972 1.088 1.0959 1.0959 1.0956 1.3986 1.0885 1.3988 1.0885 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 3 3 20 1 1 1 4 4 22 1 1 1 5 5 24 2 2 8 3 3 3 10 10 26 7 7 7 8 8 28 6 6 6 9 9 30 4 4 6 7 7 7 12 12 33 5 5 5 13 13 35 4 4 14 9 9 9 16 16 37 10 10 10 39 39 40 11 11 17 11 11 18 12 12 12 44 44 45 14 14 19 15 15 19 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 8 11 11 10 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 6 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 38 37 38 38 39 40 41 40 41 41 17 42 42 18 43 43 44 45 46 45 46 46 19 47 47 19 48 48 18 49 49 111.4795 109.5401 109.5407 110.1005 110.1899 105.8318 110.7012 109.9976 109.9083 110.0156 110.4659 105.6342 111.34 109.8705 109.9638 109.8354 109.8673 105.8161 124.8361 114.9444 120.2175 111.5024 109.9215 109.9723 109.7802 109.8007 105.7009 112.0827 109.5999 109.4019 111.3198 108.707 105.5005 111.9393 109.917 109.1828 109.9336 109.8584 105.8237 125.4646 120.3203 114.2142 111.5993 109.9105 109.6278 109.9429 110.009 105.5763 111.713 109.8438 109.8714 109.6987 109.7108 105.8336 120.0167 120.2106 119.7722 111.6912 109.9085 109.8683 109.6909 109.6839 105.8295 111.5927 111.6143 111.1916 107.3624 107.4181 107.4333 119.9802 119.7628 120.2571 119.9589 119.8748 120.1658 111.5981 111.5823 111.1987 107.363 107.439 107.4328 120.198 119.8521 119.95 120.2208 119.8476 119.9316 119.8697 120.0726 120.0577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 20 20 20 21 21 21 2 2 2 20 20 20 21 21 21 1 1 22 22 23 23 1 1 1 24 24 24 25 25 25 2 2 11 11 2 2 8 8 3 3 3 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 7 7 28 28 29 29 6 6 6 30 30 30 31 31 31 7 7 7 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 4 4 15 15 4 4 14 14 9 9 9 37 37 37 38 38 38 11 11 42 42 11 11 43 43 14 14 47 47 15 15 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 8 11 8 11 8 11 10 26 27 10 26 27 10 26 27 6 32 6 32 14 15 14 15 13 35 36 13 35 36 13 35 36 9 30 31 9 30 31 9 30 31 4 32 4 32 4 32 12 33 34 12 33 34 12 33 34 16 37 38 16 37 38 16 37 38 39 40 41 39 40 41 39 40 41 17 42 17 42 18 43 18 43 44 45 46 44 45 46 44 45 46 19 47 19 47 19 48 19 48 18 49 18 49 17 49 17 49 179.7579 -58.4459 57.4548 -58.1324 63.6639 179.5645 57.5347 179.331 -64.7684 -179.8716 58.2203 -57.8591 58.3426 -63.5654 -179.6449 -58.0233 -179.9313 63.9892 -98.2208 81.2583 139.9935 -40.5274 23.7559 -156.765 179.9297 -58.0881 57.8863 -58.1419 63.8403 179.8148 57.8613 179.8435 -64.182 -0.8862 179.474 179.6604 0.0205 -105.5085 74.2329 73.9967 -106.2619 -179.9971 58.036 -57.9957 57.9391 -64.0277 179.9406 -57.8548 -179.8216 64.1467 -68.207 54.2643 169.9307 55.9146 178.3859 -65.9477 171.1396 -66.3892 49.2772 127.8894 -52.4515 4.7322 -175.6087 -111.0553 68.6038 179.5138 -58.2395 57.3794 57.052 179.2987 -65.0824 -59.0122 63.2345 178.8534 179.7952 57.8079 -58.2545 57.5671 -64.4202 179.5174 -58.2901 179.7227 63.6603 -60.0759 60.0582 -179.9919 61.9745 -177.8915 -57.9415 177.8304 -62.0355 57.9144 179.6177 -0.367 -0.1249 179.8905 -179.7473 0.5231 -0.0052 -179.7349 -60.1544 59.9621 179.8945 61.958 -177.9255 -57.9931 177.7891 -62.0944 57.8381 0.1314 -179.9082 -179.884 0.0764 0.1294 -179.8599 179.8582 -0.131 -0.0075 179.9593 -179.9678 -0.001 -0.1233 179.9099 179.866 -0.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 274 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75180 LenC2= 13299 LenP2D= 40851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.45D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00274 0.00287 0.00302 0.00307 0.00309 0.00315 0.00321 0.00404 0.00406 0.00409 0.00711 0.01648 0.01862 0.01994 0.02070 0.02082 0.02106 0.02109 0.02115 0.02118 0.02159 0.02257 0.03025 0.03403 0.03411 0.03437 0.03444 0.03472 0.03483 0.03502 0.04045 0.04205 0.04702 0.04769 0.04775 0.04785 0.04797 0.04804 0.04815 0.05414 0.05466 0.05479 0.05483 0.05560 0.05567 0.08320 0.08369 0.08388 0.08403 0.08410 0.08436 0.08449 0.09311 0.09392 0.12177 0.12236 0.12254 0.12261 0.12262 0.12286 0.12323 0.12686 0.12971 0.15034 0.15868 0.15989 0.15999 0.15999 0.16000 0.16002 0.16002 0.16007 0.16037 0.16048 0.16175 0.20302 0.21516 0.21711 0.21899 0.21907 0.21916 0.21936 0.21953 0.22007 0.22046 0.22120 0.22986 0.24009 0.24896 0.27366 0.28489 0.28858 0.28949 0.29007 0.29046 0.29082 0.29516 0.29694 0.29892 0.31548 0.32302 0.32470 0.32529 0.32611 0.32794 0.32797 0.32824 0.32850 0.32858 0.32862 0.32869 0.32885 0.32896 0.32907 0.32920 0.32926 0.32934 0.32939 0.33457 0.33905 0.34133 0.34138 0.34142 0.34163 0.34171 0.34486 0.34882 0.34964 0.34985 0.35085 0.35449 0.37323 0.38004 0.41721 0.42692 0.44963 0.45619 0.45857 0.47330 0.58558 RFO step: Lambda=-1.04432027D-08. 1 2 0.00058706 0.00000011 0.00000007 0.00000004 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 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.93558 2.91947 2.09405 2.09528 2.88326 2.09504 2.08750 2.91985 2.09871 2.09896 2.59040 2.83646 2.92165 2.09778 2.09805 2.94427 2.86104 2.08959 2.09836 2.91972 2.09754 2.09627 2.08203 2.92027 2.09941 2.09575 2.91764 2.09635 2.09662 2.69409 2.69075 2.91837 2.09668 2.09658 2.09085 2.09098 2.08946 2.66539 2.07077 2.66852 2.07003 2.09107 2.09082 2.08943 2.67337 2.07159 2.67094 2.07141 2.07061 1.96988 1.90858 1.89948 1.91133 1.91347 1.85770 1.97054 1.88971 1.90070 1.92380 1.92968 1.84469 1.97450 1.90766 1.91016 1.90767 1.90637 1.85357 2.14659 2.04610 2.09028 1.97841 1.90857 1.90687 1.90651 1.90606 1.85325 1.96366 1.89937 1.88715 1.94780 1.90022 1.86193 1.98191 1.90645 1.89796 1.90863 1.90733 1.85744 2.24733 2.05184 1.98401 1.97529 1.90548 1.90874 1.90587 1.90995 1.85462 1.97229 1.90527 1.90493 1.91212 1.91147 1.85399 2.11145 2.12354 2.04818 1.96991 1.90752 1.90502 1.91183 1.91201 1.85393 1.93751 1.93649 1.94661 1.87765 1.88124 1.88155 2.11925 2.08046 2.08306 2.11816 2.09090 2.07389 1.93643 1.93635 1.94743 1.87765 1.88130 1.88190 2.10047 2.08873 2.09386 2.10150 2.08746 2.09422 2.07856 2.10220 2.10238 -3.09219 -0.95720 1.04060 -0.96007 1.17492 -3.11047 1.06264 -3.08556 -1.08776 -3.09106 1.06222 -0.96101 1.06155 -1.06836 -3.09159 -0.97060 -3.10051 1.15945 -1.87676 1.24279 2.29065 -0.87298 0.25748 -2.90616 -3.13206 -1.00031 1.02120 -1.00216 1.12959 -3.13209 1.01895 -3.13248 -1.11098 0.03051 -3.10802 -3.08851 0.05615 -2.53962 0.59442 0.58068 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0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00011 0.00011 0.00011 0.00009 0.00010 0.00010 0.00009 0.00009 0.00010 -0.00021 -0.00022 -0.00020 -0.00021 -0.00017 -0.00018 0.00011 0.00010 0.00010 0.00010 0.00009 0.00010 0.00010 0.00009 0.00009 -0.00004 -0.00004 -0.00003 -0.00003 -0.00023 -0.00018 -0.00024 -0.00019 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00007 0.00003 0.00005 0.00009 -0.00002 0.00001 0.00004 0.00027 0.00027 0.00029 0.00030 0.00028 0.00028 0.00015 0.00016 0.00014 0.00012 0.00013 0.00010 0.00006 0.00008 0.00005 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00006 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00007 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00008 0.00005 0.00007 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00006 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00005 -0.00001 0.00004 0.00003 -0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00009 0.00007 0.00005 0.00006 -0.00004 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0.00047 0.00043 0.00045 0.00009 0.00012 0.00002 0.00012 0.00015 0.00005 0.00000 0.00004 -0.00006 -0.00003 -0.00002 -0.00007 -0.00005 -0.00004 -0.00009 -0.00003 -0.00001 -0.00006 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 0.00009 0.00004 0.00010 -0.00005 -0.00003 -0.00006 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00002 -0.00004 0.00000 0.00003 0.00000 0.00005 0.00002 2.93561 2.91949 2.09405 2.09528 2.88320 2.09506 2.08750 2.91984 2.09871 2.09895 2.59042 2.83642 2.92166 2.09777 2.09805 2.94432 2.86102 2.08960 2.09836 2.91970 2.09753 2.09626 2.08202 2.92025 2.09942 2.09576 2.91765 2.09635 2.09661 2.69408 2.69076 2.91839 2.09668 2.09657 2.09084 2.09097 2.08946 2.66540 2.07077 2.66850 2.07003 2.09106 2.09081 2.08942 2.67335 2.07159 2.67095 2.07141 2.07060 1.96986 1.90855 1.89951 1.91135 1.91346 1.85771 1.97056 1.88966 1.90070 1.92384 1.92971 1.84464 1.97448 1.90765 1.91016 1.90768 1.90639 1.85358 2.14657 2.04611 2.09029 1.97842 1.90857 1.90687 1.90650 1.90605 1.85325 1.96361 1.89928 1.88722 1.94785 1.90029 1.86189 1.98169 1.90649 1.89797 1.90872 1.90740 1.85746 2.24732 2.05185 1.98400 1.97542 1.90543 1.90866 1.90585 1.90997 1.85459 1.97226 1.90528 1.90494 1.91212 1.91147 1.85401 2.11149 2.12352 2.04815 1.96982 1.90757 1.90507 1.91184 1.91200 1.85392 1.93749 1.93647 1.94662 1.87767 1.88125 1.88156 2.11926 2.08048 2.08303 2.11817 2.09088 2.07390 1.93641 1.93633 1.94745 1.87767 1.88131 1.88191 2.10048 2.08870 2.09388 2.10151 2.08748 2.09419 2.07854 2.10224 2.10236 -3.09205 -0.95702 1.04069 -0.95994 1.17509 -3.11039 1.06279 -3.08537 -1.08766 -3.09068 1.06261 -0.96062 1.06197 -1.06793 -3.09116 -0.97021 -3.10010 1.15985 -1.87731 1.24217 2.29012 -0.87358 0.25696 -2.90674 -3.13191 -1.00016 1.02135 -1.00203 1.12972 -3.13196 1.01911 -3.13233 -1.11082 0.03045 -3.10810 -3.08849 0.05614 -2.54001 0.59402 0.58021 -2.56894 -3.12633 1.02448 -0.99503 1.02396 -1.10842 -3.12793 -0.99595 -3.12832 1.13535 -1.17150 0.96383 2.98428 0.99643 3.13176 -1.13098 3.01244 -1.13542 0.88503 2.10039 -1.04414 -0.04045 3.09821 -2.09110 1.04755 -3.13880 -1.01220 1.01017 1.01029 3.13690 -1.12393 -1.01664 1.10996 3.13232 3.13766 1.00565 -1.01510 1.01130 -1.12071 -3.14147 -1.01204 3.13914 1.11839 -1.04762 1.03935 3.13731 1.08092 -3.11530 -1.01734 3.10793 -1.08828 1.00968 -3.12447 0.04818 0.02437 -3.08617 3.12604 0.00777 -0.02285 -3.14112 -1.04502 1.04115 3.14001 1.08459 -3.11243 -1.01356 3.11164 -1.08538 1.01349 -0.01141 -3.13607 3.09908 -0.02558 0.00840 -3.13013 3.12690 -0.01163 -0.00392 -3.13508 3.12068 -0.01048 0.00541 3.13656 -3.13926 -0.00811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.002622 0.000587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.268607e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 2 3 20 21 4 22 23 5 24 25 8 11 10 26 27 7 8 28 29 9 30 31 32 12 33 34 13 35 36 14 15 16 37 38 39 40 41 17 42 18 43 44 45 46 19 47 19 48 49 1.5534 1.5449 1.1081 1.1088 1.5258 1.1086 1.1047 1.5451 1.1106 1.1107 1.3708 1.501 1.5461 1.1101 1.1102 1.558 1.514 1.1058 1.1104 1.545 1.11 1.1093 1.1018 1.5453 1.111 1.109 1.5439 1.1093 1.1095 1.4257 1.4239 1.5443 1.1095 1.1095 1.1064 1.1065 1.1057 1.4105 1.0958 1.4121 1.0954 1.1065 1.1064 1.1057 1.4147 1.0962 1.4134 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 3 3 20 1 1 1 4 4 22 1 1 1 5 5 24 2 2 8 3 3 3 10 10 26 7 7 7 8 8 28 6 6 6 9 9 30 4 4 6 7 7 7 12 12 33 5 5 5 13 13 35 4 4 14 9 9 9 16 16 37 10 10 10 39 39 40 11 11 17 11 11 18 12 12 12 44 44 45 14 14 19 15 15 19 17 17 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 8 11 11 10 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 6 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 15 15 16 37 38 37 38 38 39 40 41 40 41 41 17 42 42 18 43 43 44 45 46 45 46 46 19 47 47 19 48 48 18 49 49 112.8659 109.3533 108.8323 109.5113 109.6337 106.4381 112.9035 108.2725 108.9023 110.2257 110.5623 105.6928 113.1305 109.3008 109.444 109.3013 109.2271 106.202 122.9906 117.2331 119.7644 113.3543 109.3527 109.2558 109.2352 109.2091 106.1834 112.5095 108.8256 108.1259 111.6006 108.8748 106.6809 113.555 109.2313 108.745 109.3565 109.2822 106.4233 128.7626 117.562 113.6752 113.1757 109.1759 109.3629 109.1984 109.4318 106.2618 113.0037 109.1639 109.1445 109.5567 109.5191 106.226 120.9772 121.6696 117.3519 112.8674 109.2929 109.1496 109.5401 109.5501 106.2222 111.0109 110.9528 111.5325 107.5815 107.787 107.8051 121.424 119.2017 119.3508 121.3616 119.7998 118.8254 110.9495 110.945 111.5797 107.5812 107.7905 107.8249 120.3481 119.6756 119.9692 120.4072 119.6029 119.9897 119.0926 120.4471 120.4576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 20 20 20 21 21 21 2 2 2 20 20 20 21 21 21 1 1 22 22 23 23 1 1 1 24 24 24 25 25 25 2 2 11 11 2 2 8 8 3 3 3 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 7 7 28 28 29 29 6 6 6 30 30 30 31 31 31 7 7 7 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 4 4 15 15 4 4 14 14 9 9 9 37 37 37 38 38 38 11 11 42 42 11 11 43 43 14 14 47 47 15 15 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 8 11 8 11 8 11 10 26 27 10 26 27 10 26 27 6 32 6 32 14 15 14 15 13 35 36 13 35 36 13 35 36 9 30 31 9 30 31 9 30 31 4 32 4 32 4 32 12 33 34 12 33 34 12 33 34 16 37 38 16 37 38 16 37 38 39 40 41 39 40 41 39 40 41 17 42 17 42 18 43 18 43 44 45 46 44 45 46 44 45 46 19 47 19 47 19 48 19 48 18 49 18 49 17 49 17 -177.1696 -54.8435 59.6217 -55.0079 67.3182 -178.2166 60.8846 -176.7893 -62.3241 -177.1049 60.8604 -55.0619 60.8222 -61.2124 -177.1348 -55.6115 -177.6461 66.4315 -107.5305 71.2066 131.2446 -50.0183 14.7522 -166.5106 -179.4538 -57.3135 58.5102 -57.4195 64.7208 -179.4555 58.3818 -179.4779 -63.6542 1.7482 -178.0766 -176.9583 3.2169 -145.5094 34.0579 33.2704 -147.1623 -179.1264 58.6966 -57.0114 58.6678 -63.5092 -179.2172 -57.0644 -179.2414 65.0506 -67.1211 55.2244 170.9842 57.0938 179.4393 -64.8009 172.6058 -65.0486 50.7111 120.3243 -59.8453 -2.3433 177.4871 -119.8357 59.9947 -179.8449 -58.0016 57.8769 57.8789 179.7222 -64.3993 -58.2494 63.5939 179.4724 179.7767 57.6205 -58.1571 57.946 -64.2102 -179.9878 -57.9837 179.8602 64.0826 -60.0255 59.5493 179.7536 61.9312 -178.494 -58.2897 178.0697 -62.3555 57.8488 -179.0209 2.7554 1.3938 -176.83 179.1118 0.4469 -1.3059 -179.9709 -59.8754 59.6535 179.9093 62.1418 -178.3293 -58.0735 178.2839 -62.1872 58.0686 -0.6547 -179.6834 177.5665 -1.4622 0.4801 -179.3434 179.1578 -0.6657 -0.2219 -179.6258 178.8039 -0.6 0.308 179.7119 -179.8691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:16,13,12,10,9,5,7,3,19,6,1,17,18,8,2,14,15,4,11/E:(12,13)(16,17)/CRV:9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:49CCCC3CCCC3CCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4s6;s7;s5;s4;s9;s10;s11;s11;s12;s14;s15;s17s18;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.536968 0.000000 1.533672 2.537851 0.000000 2.503245 1.505873 3.868232 0.000000 2.533748 3.901986 1.534550 5.036983 0.000000 3.846566 3.070448 4.927438 2.524607 6.003219 0.000000 4.622383 4.263966 5.716738 3.643744 6.499755 1.536974 0.000000 3.414103 2.524414 4.764009 1.340926 5.862994 1.498143 2.517544 0.000000 4.101381 4.276675 5.156680 3.853099 5.613550 2.545292 1.534300 3.103706 0.000000 3.900341 5.075301 2.537455 6.366107 1.535194 7.209484 7.746323 7.202310 6.907453 0.000000 3.232935 2.522134 4.591061 1.485490 5.619730 3.875253 4.838365 2.451485 4.934677 6.976474 0.000000 5.467465 5.789006 6.444705 5.308448 6.655377 3.909567 2.538295 4.488429 1.534693 7.896565 6.256679 0.000000 5.068244 6.397457 3.897753 7.571476 2.534501 8.373879 8.716548 8.363325 7.685280 1.527144 8.097768 8.459688 0.000000 3.658143 3.492233 5.076624 2.502430 5.776714 4.611305 5.207387 3.199448 4.993767 7.226093 1.403436 6.098419 8.138738 0.000000 4.182367 3.228912 5.307513 2.504873 6.453907 4.796747 5.945743 3.437690 6.229103 7.668550 1.403443 7.584492 8.869651 2.428034 0.000000 5.638962 6.328676 6.472539 6.015051 6.326707 5.079080 3.897972 5.464199 2.533808 7.518689 6.821913 1.527204 7.819068 6.440751 8.211186 0.000000 4.824158 4.691762 6.120031 3.784989 6.717882 5.950136 6.532158 4.495000 6.315472 8.110027 2.425318 7.316077 8.937493 1.397357 2.798592 7.565130 0.000000 5.232659 4.500300 6.313681 3.786296 7.308265 6.093764 7.132122 4.666164 7.328126 8.507243 2.424933 8.590048 9.607761 2.798070 1.397206 9.115417 2.420997 0.000000 5.503857 5.105452 6.672679 4.287606 7.427706 6.585361 7.387120 5.098561 7.368014 8.710664 2.802128 8.475967 9.640262 2.423753 2.424100 8.834489 1.398567 1.398798 0.000000 1.108059 2.174693 2.178991 2.733970 2.771250 4.540467 5.235900 3.791787 4.610467 4.200020 2.931758 5.877471 5.195244 3.029014 3.882879 5.903775 4.022479 4.698529 4.758791 0.000000 1.107608 2.174365 2.179794 2.729046 2.769912 3.436721 3.880132 3.238515 3.123724 4.198932 3.641783 4.416952 5.193295 3.865372 4.806287 4.545109 5.135507 5.875050 6.015055 1.767551 0.000000 2.181275 1.109000 2.775921 2.154240 4.202889 3.997750 5.297509 3.329294 5.380313 5.203234 2.660123 6.891433 6.588208 3.762136 2.885327 7.403413 4.733065 4.074033 4.863036 2.537819 3.095158 0.000000 2.180473 1.109458 2.766841 2.160296 4.195025 2.689967 3.974049 2.696666 4.187439 5.191775 3.437935 5.707245 6.577941 4.475132 4.051513 6.381759 5.720413 5.396770 6.107560 3.095166 2.543945 1.767469 0.000000 2.175432 2.770548 1.107237 4.167108 2.175753 5.554769 6.525327 5.238571 6.103063 2.769495 4.672998 7.450309 4.191105 5.270134 5.111482 7.525118 6.156522 6.023321 6.494699 2.539732 3.095899 2.546609 3.089911 0.000000 2.176374 2.768988 1.106901 4.164142 2.175909 4.696517 5.499521 4.853993 5.077860 2.767626 5.148683 6.365956 4.190004 5.793223 5.843081 6.518915 6.936791 6.979506 7.464932 3.096034 2.544858 3.099459 2.534944 1.766148 0.000000 2.766293 4.197511 2.176751 5.159723 1.107097 6.472836 6.951662 6.094650 5.996454 2.175505 5.456962 6.996255 2.766563 5.404754 6.269517 6.562458 6.172168 6.941570 6.899124 2.541443 3.093374 4.402186 4.737964 2.538671 3.093358 0.000000 2.765384 4.195871 2.177227 5.155684 1.106864 5.752393 5.997793 5.765812 4.946984 2.175594 5.867147 5.825476 2.766123 5.912593 6.877301 5.375862 6.947142 7.783641 7.816390 3.094545 2.539286 4.743314 4.396638 3.093619 2.541889 1.764664 0.000000 3.299621 2.628858 4.119581 2.681887 5.229498 1.110314 2.177152 2.164895 2.759474 6.315188 4.160780 4.194721 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7.289911 8.657433 7.571961 7.684227 6.451399 6.265179 6.940914 4.937851 4.937889 6.740311 3.818146 3.820773 9.531994 8.575455 2.530909 2.531009 9.050882 8.024201 9.742641 6.683202 9.524765 1.787345 1.787630 0.000000 6.155445 5.946246 7.576617 4.719342 8.187707 6.467013 6.787819 5.046178 6.723867 9.652126 3.460582 7.496154 10.460151 2.173054 3.912161 7.872435 1.096237 3.434028 2.180014 5.452146 6.241889 6.209419 6.848194 7.726349 8.311806 7.674976 8.275360 7.139297 6.975992 6.357421 7.875010 4.453711 7.385162 5.734930 9.761056 10.236834 8.490884 7.103287 10.112181 10.568650 11.499818 2.490435 5.007412 8.472855 7.072014 8.604012 0.000000 5.437728 5.073978 6.241582 4.726677 7.080215 7.258087 8.306561 5.849517 8.319899 8.129403 3.459065 9.601367 9.167113 3.910723 2.173679 9.948388 3.434356 1.096141 2.178997 4.690218 6.242912 4.513257 6.081244 5.742015 7.054534 6.553753 7.733508 7.415263 7.692648 8.381504 9.301462 5.918613 8.464828 7.432598 7.745588 8.757517 10.475441 9.660920 8.810292 9.713010 9.975115 5.005854 2.481779 10.107859 9.255101 10.939141 4.344739 0.000000 6.546142 6.319929 7.681386 5.465202 8.325185 7.764567 8.464332 6.251919 8.416961 9.592575 3.964281 9.428497 10.443041 3.445224 3.446360 9.731779 2.184706 2.183657 1.095718 5.680745 7.020208 6.147223 7.351378 7.475236 8.540111 7.679412 8.727429 8.214920 8.228541 8.243599 9.543684 5.927271 8.844515 7.415876 9.418409 10.286036 10.407826 9.225225 9.981501 10.803519 11.376394 4.343219 4.338596 10.136386 8.909443 10.576584 2.517566 2.516737 0.000000 0.2587240 0.2170795 0.1407824 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= 242 242 242 242 242 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75180 LenC2= 13217 LenP2D= 40486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.79D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 243 243 243 243 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -740.463810597984 -740.631504433006 -0.167693835022 -740.947290605943 -0.315786172938 -740.947195535951 0.000095069992 -740.949558916067 -0.002363380116 -740.950270411549 -0.000711495481 -740.950284726659 -0.000014315110 -740.950287466165 -0.000002739506 -740.950484672910 -0.000197206745 -740.950485111810 -0.000000438900 -740.950485036304 0.000000075506 -740.950485155139 -0.000000118835 -740.950485158959 -0.000000003819 -740.950485159017 -0.000000000058 -740.950485159035 -0.000000000018 -740.950485159053 -0.000000000018 -740.950485159 16 7.374691874578e+02 -4.478769297560e+03 1.619814697124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326648. IVT= 209148 IEndB= 209148 NGot= 939524096 MDV= 447103949 LenX= 447103949 LenY= 447041008 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88636349e-01 4.25832161e-02 7.95305773e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000843439 -0.002767826 0.001236886 0.001071739 0.001980124 0.009889030 -0.001093689 0.001677051 -0.005144527 -0.006090239 -0.015849287 0.000319079 0.001464564 -0.002760913 0.004638091 0.002148385 0.001761187 0.012170829 0.002418438 0.001448311 0.003505883 0.002072239 0.015242776 0.004797489 -0.003069523 0.003969778 0.000002500 0.000735921 -0.000247021 -0.000655217 0.006032360 0.007265371 0.003033625 0.000397949 0.000035288 -0.000493881 0.005236429 -0.002971622 0.000202285 0.001395554 0.003058339 -0.003765160 0.000533506 -0.003718229 0.004028833 0.001990924 0.003953097 -0.003910081 -0.001877874 0.001009192 -0.010752007 -0.006152967 -0.006801525 0.005536422 -0.006689987 -0.004986775 -0.005983939 0.000126196 -0.001167799 0.000312129 0.000762630 0.000627713 0.001262599 0.000422416 -0.000567804 -0.002373540 0.001437570 -0.001898961 -0.002332965 -0.000955250 -0.001605031 -0.000546770 0.000974502 0.001812238 0.000896487 -0.000925302 -0.001712894 -0.000601066 0.001063463 0.001921527 0.000547072 -0.001924500 0.002592399 -0.001702424 -0.000522599 0.001655596 0.000221737 -0.001600161 -0.000135882 -0.001262001 0.001802596 0.000938462 -0.000025437 -0.005318870 -0.000122890 -0.003045644 0.002364473 0.000248658 0.001606992 -0.001118268 0.000532226 -0.000868506 -0.001320537 -0.000661461 -0.000143522 -0.000162591 0.001383615 0.000671983 0.000668409 0.000004770 0.001360771 -0.001423183 -0.000498108 0.000046714 -0.003458641 -0.003088984 -0.004941834 0.001640212 0.006497719 -0.001544147 0.006068792 -0.003624774 0.001165355 0.003407958 0.003493348 -0.001582637 0.000676132 -0.000186265 0.005487244 0.005653872 -0.003103705 0.002625245 -0.003850043 -0.004301791 -0.003748979 0.002097964 0.005414455 -0.004153478 -0.000570206 0.000502281 -0.005305151 -0.003500624 -0.003247268 0.002337671 -0.003883574 -0.002998703 -0.003020038 0.015849287 0.003735142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.960947844415 -740.960966474935 -0.000018630521 -740.960966450122 0.000000024813 -740.960966511842 -0.000000061720 -740.960966532323 -0.000000020480 -740.960966532997 -0.000000000674 -740.960966532991 0.000000000006 -740.960966533030 -0.000000000040 -740.960966533 8 7.366990543728e+02 -4.443567973571e+03 1.602623081211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326648. IVT= 209148 IEndB= 209148 NGot= 939524096 MDV= 447103949 LenX= 447103949 LenY= 447041008 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.910600 -9.903466 -9.901903 -9.901756 -9.900930 -9.899143 -9.898544 -9.892651 -9.891264 -9.890341 -9.889401 -9.885999 -9.885074 -9.883975 -9.883834 -9.882461 -9.882352 -9.877299 -9.876605 -0.774998 -0.738689 -0.721783 -0.711602 -0.685654 -0.677935 -0.668701 -0.648400 -0.628894 -0.599863 -0.570218 -0.548376 -0.537797 -0.523456 -0.516579 -0.508177 -0.506985 -0.471610 -0.454115 -0.423727 -0.415224 -0.408819 -0.400390 -0.391258 -0.385409 -0.380786 -0.376089 -0.372110 -0.367704 -0.356553 -0.353507 -0.345188 -0.340906 -0.335965 -0.331064 -0.319333 -0.313753 -0.307814 -0.301366 -0.299026 -0.294542 -0.291264 -0.282543 -0.278492 -0.276860 -0.275477 -0.273597 -0.270259 -0.268657 -0.261454 -0.237375 -0.220959 -0.186929 -0.049649 -0.032840 0.012114 0.075608 0.086272 0.088467 0.096851 0.097502 0.100166 0.102656 0.110346 0.117752 0.120081 0.123548 0.135783 0.137002 0.141185 0.143027 0.143871 0.151777 0.153922 0.158271 0.159042 0.164072 0.171630 0.173612 0.174849 0.179619 0.183138 0.184308 0.186296 0.191450 0.193702 0.198737 0.202228 0.208244 0.215025 0.216757 0.219993 0.224191 0.230638 0.232322 0.234392 0.238685 0.246810 0.254474 0.259763 0.268180 0.274023 0.277099 0.279302 0.280764 0.282079 0.287302 0.293104 0.297249 0.305962 0.309681 0.313240 0.320772 0.325411 0.328561 0.339576 0.342185 0.350027 0.353871 0.358563 0.362472 0.370498 0.372025 0.379773 0.383189 0.385125 0.394625 0.400372 0.408713 0.412121 0.416114 0.425109 0.428334 0.437432 0.444551 0.452242 0.465373 0.469025 0.472147 0.475849 0.486559 0.494005 0.496813 0.498310 0.513181 0.519432 0.538244 0.551691 0.562210 0.572127 0.576536 0.589919 0.613569 0.631042 0.633770 0.647787 0.671019 0.688310 0.694393 0.705606 0.717461 0.765436 0.782566 0.821540 0.856675 0.861180 0.886143 0.902623 0.921244 0.926210 0.936563 0.950265 0.963018 0.970467 0.982140 0.992851 1.001008 1.006685 1.013383 1.017875 1.034275 1.041720 1.051838 1.072208 1.082994 1.086584 1.089390 1.093378 1.106593 1.110401 1.131353 1.139517 1.148551 1.155786 1.175206 1.182646 1.190385 1.194268 1.205276 1.215795 1.248224 1.274157 1.284451 1.297011 1.308228 1.312729 1.350439 1.425343 1.435029 1.457472 1.498808 1.560887 22.336325 22.490257 22.513456 22.527756 22.561701 22.589904 22.593682 22.611139 22.637145 22.644119 22.663296 22.673549 22.677764 22.680730 22.689575 22.698160 22.701961 22.766192 22.786125 15.954588 15.955336 15.955712 15.955609 15.956285 15.954499 15.954553 15.957363 15.955211 15.956528 15.958468 15.958881 15.958951 15.958272 15.957645 15.958229 15.958197 15.957746 15.957731 1.471382 1.406735 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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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.17431 0.81417 0.72356 0.63097 0.86740 0.90709 0.87591 0.08669 0.17334 0.12953 1.17425 0.81411 0.71820 0.70640 0.87237 0.91503 0.88703 0.12622 0.21895 0.16305 1.17431 0.81422 0.72395 0.61703 0.87240 0.90011 0.87936 0.07922 0.16048 0.13542 1.17442 0.81388 0.75219 0.40506 0.85318 0.91028 0.80820 -0.10025 -0.10709 0.10606 1.17432 0.81423 0.72473 0.61346 0.87093 0.90058 0.87812 0.07559 0.16684 0.13826 1.17427 0.81417 0.72106 0.67517 0.90554 0.87570 0.88868 0.15171 0.11535 0.14768 1.17433 0.81422 0.72511 0.62628 0.89766 0.86881 0.87672 0.16162 0.13581 0.09828 1.17443 0.81399 0.74702 0.56709 0.88215 0.90627 0.79495 0.17766 0.07482 0.22236 1.17431 0.81425 0.72542 0.60850 0.89354 0.88034 0.87885 0.14641 0.11566 0.09414 1.17431 0.81428 0.72456 0.60648 0.86735 0.90166 0.87944 0.08649 0.17231 0.12967 1.17440 0.81384 0.75427 0.47443 0.83036 0.90889 0.84763 0.05680 -0.16185 -0.01707 1.17431 0.81428 0.72389 0.61125 0.89559 0.87853 0.87527 0.14355 0.14391 0.09159 1.17426 0.81436 0.72501 0.68399 0.89566 0.91523 0.88774 0.19199 0.23080 0.17751 1.17439 0.81400 0.75187 0.55444 0.83654 0.92444 0.84909 0.15119 0.21845 0.13053 1.17438 0.81400 0.75037 0.55921 0.84647 0.90834 0.85813 0.17503 0.10601 0.22455 1.17426 0.81436 0.72492 0.68492 0.89790 0.91250 0.88823 0.19811 0.22319 0.17712 1.17442 0.81413 0.75433 0.52592 0.83777 0.90851 0.85763 0.16651 0.00694 0.19052 1.17442 0.81412 0.75439 0.52488 0.83402 0.92706 0.84300 0.11407 0.16070 0.09023 1.17442 0.81417 0.75456 0.53389 0.84411 0.90811 0.85079 0.19327 0.03214 0.14354 0.51360 0.26658 0.51448 0.27677 0.51453 0.28496 0.51625 0.27182 0.51348 0.30070 0.51389 0.29674 0.51346 0.29477 0.51347 0.29785 0.51556 0.28522 0.51089 0.28598 0.51377 0.29574 0.51413 0.28745 0.51699 0.25859 0.51301 0.31042 0.51279 0.28174 0.51416 0.29044 0.51422 0.29151 0.51397 0.29535 0.51395 0.29339 0.51095 0.27833 0.51096 0.27933 0.51143 0.27371 0.51706 0.24430 0.51823 0.25524 0.51093 0.28021 0.51072 0.27804 0.51143 0.27370 0.51649 0.26078 0.51653 0.26146 0.51610 0.25654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.382970 -0.595629 -0.356491 0.384088 -0.357073 -0.469336 -0.378855 -0.360733 -0.331446 -0.356548 0.318307 -0.352154 -0.696556 -0.404944 -0.416487 -0.695519 -0.236678 -0.236885 -0.248987 0.219819 0.208749 0.200505 0.211936 0.185823 0.189364 0.191768 0.188684 0.199227 0.203127 0.190486 0.198427 0.224424 0.176574 0.205464 0.195396 0.194270 0.190687 0.192653 0.210716 0.209715 0.214861 0.238640 0.226525 0.208860 0.211236 0.214863 0.222734 0.222003 0.227359 0.00000 2.08238351e-01 1.23241241e-01 5.11770662e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5293 0.3132 0.1301 0.6286 -120.4220 -112.7833 -119.4835 0.9831 5.8500 -0.2721 -2.8590 4.7796 -1.9206 0.9831 5.8500 -0.2721 -70.7708 -31.4120 6.2721 -41.1018 -7.4174 -18.9236 -29.8613 -1.8649 8.4997 -2.0856 -5793.7492 -4643.4300 -1161.6031 146.2246 197.7673 156.8772 -40.1047 70.6133 -32.0984 -1679.6898 -1121.5798 -968.1709 12.5365 27.3983 36.9467 0 -740.9609665 4.57E-9 6.418E-6 -2.1256247,3.5535162,-1.4278915,0.7309287,4.3492985,-0.2022652 C01 [X(C19H30)] 0.2082384 0.1232412 0.0511771 @ 0.000000811 -0.000000599 -0.000004839 -0.000010882 0.000016147 -0.000010582 0.000006222 -0.000002454 -0.000001528 -0.000002912 -0.000019773 0.000013537 -0.000001893 0.000002263 -0.000008754 -0.000003418 -0.000020644 0.000002034 -0.000001038 0.000017293 -0.000004143 -0.000002499 0.000001310 -0.000003414 0.000002534 0.000002782 0.000001112 -0.000000110 -0.000000183 -0.000006889 0.000009105 0.000012659 0.000001281 -0.000005220 -0.000003133 0.000008325 -0.000001512 0.000001724 -0.000017127 0.000002850 0.000001584 0.000016623 -0.000001433 -0.000005621 -0.000000803 -0.000001704 -0.000003558 -0.000002575 -0.000005766 -0.000012060 0.000007290 0.000006394 0.000002169 0.000012283 -0.000007410 0.000009343 0.000000455 -0.000004055 0.000000213 0.000000519 0.000000348 -0.000001555 -0.000003173 0.000008319 -0.000004352 0.000004438 0.000007477 -0.000005402 0.000002703 0.000002845 0.000000496 -0.000006770 0.000001188 -0.000001755 -0.000005896 -0.000001076 0.000001980 -0.000005772 -0.000000853 -0.000000025 -0.000006375 0.000010614 0.000004843 0.000002058 0.000010929 -0.000007049 0.000012914 0.000002407 -0.000000272 0.000009018 -0.000000092 -0.000004552 0.000003436 0.000008920 0.000001606 0.000003225 0.000000414 -0.000001631 0.000001762 -0.000005162 -0.000002851 0.000006340 0.000002655 0.000000762 -0.000011194 0.000001924 -0.000001007 -0.000011494 -0.000001223 0.000003227 0.000000358 0.000000921 0.000002710 0.000003262 -0.000002546 0.000002721 -0.000009604 -0.000002814 -0.000000203 -0.000010331 -0.000000845 0.000001837 -0.000016050 -0.000002290 -0.000001040 0.000006084 0.000003295 -0.000000037 0.000001722 -0.000006110 0.000003708 -0.000000807 -0.000006491 0.000004639 0.000002765 -0.000005290 0.000000372 0.000000876 -0.000003279 0.000003836 0.000009737 -0.000000943 -0.000000358 0.000002849 -0.000001304 -0.000000110 0.000011118 228.2032999999999 AuxInfo=1/0/N:16,13,12,10,9,5,7,3,19,6,1,17,18,8,2,14,15,4,11/E:(12,13)(16,17)/CRV:9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:49CCCC3CCCC3CCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4s6;s7;s5;s4;s9;s10;s11;s11;s12;s14;s15;s17s18;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000299549 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H30)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:16,13,12,10,9,5,7,3,19,6,1,17,18,8,2,14,15,4,11/E:(12,13)(16,17)/CRV:9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:49CCCC3CCCC3CCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4s6;s7;s5;s4;s9;s10;s11;s11;s12;s14;s15;s17s18;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29130.inp" -scrdir="/scratch/" chk=000299549-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 000299549 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000072 0.086616 0.024707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.323243e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1363.2848960485 250 576 250 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:16,13,12,10,9,5,7,3,19,6,1,17,18,8,2,14,15,4,11/E:(12,13)(16,17)/CRV:9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:49CCCC3CCCC3CCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4s6;s7;s5;s4;s9;s10;s11;s11;s12;s14;s15;s17s18;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553440 0.000000 1.544915 2.581676 0.000000 2.566310 1.525754 3.943002 0.000000 2.578672 3.965234 1.545115 5.144922 0.000000 4.080488 3.151248 5.177027 2.601917 6.310031 0.000000 4.797763 4.286550 5.914276 3.685231 6.766984 1.558038 0.000000 3.554752 2.546486 4.904621 1.370781 6.059369 1.513997 2.554563 0.000000 4.233655 4.251175 5.300612 3.877565 5.844699 2.595895 1.545048 3.164243 0.000000 3.963673 5.164296 2.582957 6.490610 1.546068 7.532587 8.033723 7.407145 7.148351 0.000000 3.245758 2.583969 4.630231 1.500992 5.671238 3.943417 4.859735 2.484930 4.941923 7.051599 0.000000 5.567406 5.759823 6.555318 5.339501 6.846883 3.977602 2.579642 4.572469 1.545338 8.101744 6.257922 0.000000 5.155429 6.505823 3.961276 7.721685 2.576776 8.730110 9.041825 8.604639 7.973321 1.543947 8.189443 8.711909 0.000000 4.238596 3.830184 5.716427 2.547205 6.547412 4.469346 5.026537 2.996110 5.044207 8.014407 1.425653 6.118439 9.000951 0.000000 3.641837 3.044397 4.720915 2.554330 5.771960 5.105160 6.172849 3.726548 6.234277 6.997667 1.423882 7.586922 8.165793 2.434189 0.000000 5.697671 6.279595 6.528848 6.045673 6.464262 5.170344 3.958077 5.567426 2.574460 7.662152 6.823438 1.544335 8.014463 6.650754 8.055770 0.000000 5.291070 5.001579 6.677608 3.848121 7.392808 5.862645 6.390162 4.378005 6.360994 8.824008 2.473592 7.323516 9.724349 1.410465 2.816053 7.738725 0.000000 4.825449 4.428436 5.846614 3.853610 6.714090 6.362651 7.328499 4.908709 7.342605 7.910044 2.472733 8.590635 8.954932 2.814615 1.412122 8.976881 2.437921 0.000000 5.547942 5.254086 6.744057 4.369489 7.476961 6.691676 7.431409 5.181262 7.407544 8.785930 2.868563 8.485738 9.711724 2.450935 2.451978 8.846419 1.414688 1.413399 0.000000 1.108125 2.186787 2.181345 2.775897 2.832533 4.758494 5.421225 3.926680 4.794606 4.265900 2.904540 6.037681 5.300800 3.756423 3.120600 6.051481 4.596320 4.091669 4.747992 0.000000 1.108774 2.180491 2.183408 2.813727 2.793946 3.747591 4.124845 3.439309 3.307509 4.246809 3.643293 4.542853 5.256638 4.365158 4.360588 4.597957 5.513462 5.509829 6.015846 1.775583 0.000000 2.173069 1.108648 2.768687 2.174078 4.232103 4.017893 5.291681 3.321523 5.353074 5.247183 2.796056 6.866472 6.665009 4.195591 2.720761 7.371882 5.174621 4.070108 5.134467 2.549026 3.085205 0.000000 2.178364 1.104657 2.814629 2.175346 4.236407 2.718384 3.918709 2.677317 4.041486 5.277241 3.506943 5.562832 6.666350 4.686869 4.049269 6.202961 5.943515 5.454972 6.273965 3.092118 2.514757 1.764048 0.000000 2.180457 2.831028 1.110592 4.229320 2.180640 5.766052 6.693381 5.348025 6.229027 2.808409 4.719206 7.551855 4.253172 5.924009 4.480093 7.586156 6.752733 5.527383 6.591760 2.518566 3.097710 2.561451 3.181352 0.000000 2.182409 2.787552 1.110722 4.230478 2.179774 4.934149 5.682305 4.976801 5.180580 2.814821 5.193671 6.439199 4.247849 6.327044 5.399554 6.522444 7.411273 6.636081 7.555891 3.097307 2.558169 3.044517 2.565166 1.776373 0.000000 2.803207 4.267075 2.180937 5.262482 1.110095 6.768661 7.210762 6.289313 6.239124 2.180247 5.496080 7.201906 2.809822 6.250857 5.482041 6.733818 6.919615 6.231791 6.919971 2.602884 3.097230 4.463037 4.782944 2.541018 3.096196 0.000000 2.811122 4.241474 2.179790 5.269759 1.110242 6.081573 6.292130 5.983993 5.204108 2.180019 5.915832 6.037764 2.796877 6.644038 6.260834 5.522749 7.573648 7.238863 7.851862 3.174605 2.568971 4.757027 4.398410 3.096005 2.531345 1.775377 0.000000 3.605112 2.742321 4.444028 2.779936 5.612221 1.105763 2.182216 2.178877 2.811279 6.709891 4.266168 4.253656 7.952696 5.038268 5.256351 5.274125 6.434931 6.608530 7.121737 4.475499 3.323854 3.599607 1.996383 5.055453 4.032016 6.208348 5.411644 0.000000 5.017969 3.884019 6.039434 3.290095 7.266997 1.110403 2.176450 2.147763 3.526914 8.420015 4.533337 4.750471 9.678707 5.053814 5.608185 6.071875 6.386113 6.835415 7.178355 5.694728 4.797407 4.567382 3.362130 6.523690 5.716739 7.755467 7.094675 1.777804 0.000000 5.497645 4.936534 6.752357 4.024462 7.592278 2.190609 1.109969 2.765642 2.180833 8.933102 4.952056 2.808704 9.911310 4.835769 6.332674 4.249235 6.107983 7.352972 7.266819 5.961193 4.852599 5.898202 4.729015 7.487897 6.630300 7.923201 7.127960 3.096434 2.535290 0.000000 5.567328 5.039585 6.507062 4.620348 7.345247 2.183771 1.109300 3.490353 2.179373 8.492333 5.881858 2.810176 9.491656 6.114606 7.149217 4.247303 7.480733 8.350140 8.504396 6.305639 4.878253 6.010785 4.469467 7.310275 6.105149 7.907434 6.816097 2.534096 2.433242 1.777309 0.000000 4.463054 3.527274 5.891234 2.119094 6.980170 2.201295 2.854461 1.101764 3.588687 8.380905 2.646669 4.779666 9.526618 2.667434 3.955360 5.847708 3.948707 4.913806 4.920657 4.649412 4.311065 4.199545 3.763839 6.305491 6.041091 7.104689 6.879408 3.119937 2.534538 2.613356 3.815112 0.000000 3.788821 3.963111 4.595296 4.006304 5.094432 2.822532 2.179227 3.536474 1.110959 6.283460 5.211925 2.179773 7.123491 5.565811 6.366031 2.800896 6.903454 7.565007 7.808375 4.526837 2.834951 5.050039 3.597448 5.583559 4.334606 5.639254 4.416153 2.583541 3.786722 3.095822 2.530140 4.220972 0.000000 3.670931 3.818692 4.922751 3.290781 5.431025 2.823741 2.180214 2.816790 1.109026 6.854754 4.124427 2.181360 7.661648 4.112790 5.422899 2.804097 5.379161 6.438300 6.430737 4.018761 2.774678 4.903675 3.904109 5.800744 5.034771 5.647649 4.870730 3.130521 3.851578 2.538864 3.094546 3.173228 1.776006 0.000000 4.251629 5.296754 2.816001 6.669031 2.178765 7.953976 8.626949 7.709796 7.862813 1.109343 7.107140 8.927399 2.181988 8.158149 6.833672 8.578715 8.873010 7.670416 8.661063 4.442517 4.780882 5.145027 5.488926 2.584915 3.148905 2.529176 3.093907 7.136769 8.780303 9.503285 9.127914 8.677495 7.041670 7.508903 0.000000 4.248332 5.262659 2.802573 6.663938 2.178617 7.366735 7.867854 7.452321 7.066276 1.109482 7.427649 8.017976 2.181607 8.457338 7.462795 7.669563 9.387334 8.500688 9.416584 4.794678 4.452066 5.386064 5.141423 3.116353 2.577171 3.093958 2.539153 6.442713 8.189285 8.844565 8.192568 8.484675 6.102330 6.941131 1.774662 0.000000 6.247843 6.343959 7.101368 6.024438 7.426290 4.261677 2.805578 5.153715 2.179925 8.564921 7.081693 1.109513 9.186403 7.038762 8.402017 2.182242 8.290977 9.478129 9.439361 6.847245 5.241591 7.438649 5.967832 8.110028 6.822369 7.906073 6.589625 4.446806 4.872296 3.127304 2.579214 5.406241 2.535198 3.095687 9.420337 8.345466 0.000000 6.176055 6.254614 7.316162 5.574789 7.659110 4.263611 2.807506 4.690309 2.178028 8.990302 6.324909 1.109464 9.607183 5.957384 7.712476 2.182334 7.073134 8.606157 8.336429 6.521492 5.207875 7.340054 6.157459 8.259946 7.286000 7.910072 6.900184 4.785811 4.924582 2.579429 3.135937 4.636398 3.093911 2.534648 9.772650 8.974994 1.774740 0.000000 5.317264 6.739053 4.290237 7.848038 2.845971 9.111219 9.421577 8.815126 8.308628 2.198395 8.117805 9.032506 1.106428 8.836902 8.010444 8.268894 9.418238 8.645241 9.336696 5.229640 5.469232 6.857344 7.068419 4.486455 4.818110 2.626967 3.158624 8.425770 10.094278 10.211577 9.973547 9.666316 7.562151 7.861080 2.547312 3.108318 9.614837 9.849138 0.000000 5.309649 6.707806 4.277799 7.838601 2.841395 8.595235 8.721994 8.584178 7.548419 2.197712 8.396222 8.122815 1.106499 9.109549 8.552017 7.308616 9.901243 9.389360 10.040297 5.528376 5.176716 7.037524 6.796609 4.811730 4.460511 3.172427 2.607843 7.838528 9.576878 9.591935 9.114834 9.486944 6.685015 7.310836 3.108172 2.548763 8.551870 9.046701 1.785533 0.000000 6.095969 7.360334 4.781062 8.651118 3.540239 9.606515 9.958938 9.540190 8.932393 2.204422 9.147434 9.667576 1.105696 10.019178 9.050500 8.975809 10.736743 9.836838 10.660461 6.285947 6.251139 7.436152 7.450300 4.940408 4.937316 3.825695 3.814201 8.768352 10.512866 10.867401 10.347597 10.494756 8.032227 8.679796 2.531383 2.528096 10.076322 10.597191 1.787226 1.787490 0.000000 4.479984 4.130006 6.018992 2.753249 6.783207 4.054044 4.310902 2.738229 4.314576 8.297120 2.181206 5.242210 9.228798 1.095804 3.430118 5.843609 2.169184 3.909783 3.438153 4.149027 4.336297 4.726814 4.826039 6.404819 6.531426 6.566481 6.701463 4.762852 4.672937 3.981568 5.406590 2.217642 4.999112 3.402371 8.575948 8.675067 6.172744 4.969636 9.119934 9.207462 10.276167 0.000000 3.462511 2.750533 4.252744 2.775656 5.433881 5.227852 6.450034 4.033556 6.544930 6.500489 2.185787 7.983787 7.771835 3.434532 1.095414 8.457233 3.911249 2.164632 3.434942 3.119315 4.369316 2.059888 3.673144 3.816747 4.861859 5.253287 6.057500 5.175518 5.684052 6.762685 7.336681 4.481238 6.508481 5.843027 6.222545 6.902171 8.718252 8.233702 7.691476 8.250371 8.573902 4.346962 0.000000 5.417297 6.131902 6.009973 6.170999 5.828297 5.326893 4.279607 5.827177 2.841213 6.892229 7.060880 2.198048 7.192199 7.089560 8.198063 1.106546 8.222859 9.197269 9.218902 5.881049 4.312981 7.198196 5.967032 7.105419 5.912753 6.213969 4.818916 5.197501 6.263317 4.812399 4.466596 6.292311 2.613961 3.166371 7.864769 6.821722 2.548025 3.108484 7.540385 6.431520 8.101677 6.398477 8.470561 0.000000 5.333151 6.038253 6.263150 5.729541 6.123254 5.328092 4.280629 5.418641 2.839353 7.416636 6.296144 2.197892 7.724922 6.009713 7.484674 1.106414 6.984545 8.289482 8.078062 5.495234 4.270983 7.095036 6.157269 7.276431 6.444654 6.218384 5.237340 5.491674 6.304038 4.473490 4.811463 5.640098 3.161340 2.616272 8.285347 7.582672 3.108286 2.548311 7.838098 7.079380 8.744181 5.239160 7.967237 1.785556 0.000000 6.791242 7.380614 7.590851 7.097862 7.436934 6.111062 4.778606 6.551926 3.538761 8.577868 7.829966 2.205343 8.808288 7.550125 9.083032 1.105677 8.574222 9.952639 9.733983 7.112059 5.690299 8.474430 7.289911 8.657433 7.571960 7.684227 6.451399 6.265178 6.940914 4.937851 4.937889 6.740310 3.818145 3.820773 9.531994 8.575454 2.530909 2.531008 9.050882 8.024201 9.742641 6.683201 9.524764 1.787345 1.787631 0.000000 6.155445 5.946246 7.576618 4.719342 8.187707 6.467014 6.787819 5.046179 6.723868 9.652126 3.460582 7.496155 10.460152 2.173055 3.912161 7.872435 1.096237 3.434028 2.180014 5.452146 6.241890 6.209419 6.848193 7.726349 8.311806 7.674976 8.275361 7.139297 6.975993 6.357421 7.875011 4.453711 7.385163 5.734930 9.761056 10.236834 8.490884 7.103287 10.112182 10.568651 11.499817 2.490436 5.007411 8.472855 7.072015 8.604012 0.000000 5.437728 5.073979 6.241583 4.726677 7.080216 7.258087 8.306561 5.849517 8.319899 8.129403 3.459065 9.601367 9.167114 3.910723 2.173679 9.948388 3.434356 1.096142 2.178997 4.690218 6.242912 4.513257 6.081244 5.742016 7.054535 6.553753 7.733508 7.415264 7.692648 8.381504 9.301462 5.918614 8.464828 7.432598 7.745588 8.757517 10.475441 9.660920 8.810292 9.713010 9.975115 5.005854 2.481780 10.107859 9.255101 10.939141 4.344739 0.000000 6.546142 6.319929 7.681386 5.465202 8.325184 7.764567 8.464332 6.251918 8.416961 9.592575 3.964281 9.428498 10.443041 3.445224 3.446360 9.731779 2.184706 2.183657 1.095718 5.680745 7.020208 6.147223 7.351378 7.475236 8.540111 7.679412 8.727430 8.214920 8.228541 8.243599 9.543684 5.927271 8.844515 7.415875 9.418408 10.286035 10.407827 9.225225 9.981501 10.803520 11.376394 4.343219 4.338595 10.136386 8.909443 10.576584 2.517566 2.516736 0.000000 C19H30 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:16,13,12,10,9,5,7,3,19,6,1,17,18,8,2,14,15,4,11/E:(12,13)(16,17)/CRV:9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3/rA:49CCCC3CCCC3CCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s6;s4s6;s7;s5;s4;s9;s10;s11;s11;s12;s14;s15;s17s18;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2587240 0.2170795 0.1407824 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75180 LenC2= 13217 LenP2D= 40486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.79D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 243 243 243 243 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -740.504012608907 -740.661375310862 -0.157362701955 -740.956406771288 -0.295031460426 -740.952771350860 0.003635420428 -740.960191698815 -0.007420347955 -740.960806431442 -0.000614732627 -740.960816220475 -0.000009789033 -740.960920551388 -0.000104330913 -740.960920047426 0.000000503963 -740.960921190687 -0.000001143262 -740.960921291954 -0.000000101266 -740.960921310870 -0.000000018917 -740.960921312783 -0.000000001913 -740.960921312968 -0.000000000185 -740.960921312978 -0.000000000011 -740.960921312958 0.000000000020 -740.960921313 16 7.366994059869e+02 -4.443568669836e+03 1.602623446488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327072. IVT= 209572 IEndB= 209572 NGot= 939524096 MDV= 447103525 LenX= 447103525 LenY= 447040584 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= 31375 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500131659. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.15D+02 1.26D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 8.98D+01 1.89D+00. 147 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.82D-01 4.39D-02. 146 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 3.50D-05 4.25D-04. 59 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 4.66D-09 4.81D-06. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.99D-13 3.94D-08. 1 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 3.05D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 650 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.571 -10.526 243.764 20.030 -14.972 177.364 301.154 -6.129 432.852 62.096 -32.095 310.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4412S 2018-04-19T20:29:17.000+02:00 -9.91060 -9.90349 -9.90190 -9.90175 -9.90093 -9.89914 -9.89854 -9.89265 -9.89129 -9.89034 -9.88939 -9.88599 -9.88506 -9.88396 -9.88382 -9.88244 -9.88233 -9.87729 -9.87660 -0.77500 -0.73869 -0.72177 -0.71159 -0.68565 -0.67793 -0.66870 -0.64840 -0.62889 -0.59986 -0.57021 -0.54838 -0.53780 -0.52346 -0.51657 -0.50817 -0.50698 -0.47161 -0.45411 -0.42372 -0.41522 -0.40882 -0.40039 -0.39126 -0.38540 -0.38078 -0.37608 -0.37210 -0.36770 -0.35655 -0.35349 -0.34519 -0.34090 -0.33596 -0.33106 -0.31933 -0.31375 -0.30781 -0.30136 -0.29902 -0.29454 -0.29126 -0.28254 -0.27849 -0.27686 -0.27547 -0.27360 -0.27026 -0.26865 -0.26145 -0.23738 -0.22096 -0.18694 -0.04965 -0.03285 0.01211 0.07562 0.08628 0.08847 0.09686 0.09751 0.10016 0.10266 0.11035 0.11776 0.12008 0.12355 0.13579 0.13701 0.14119 0.14304 0.14387 0.15177 0.15393 0.15827 0.15905 0.16407 0.17163 0.17361 0.17485 0.17962 0.18315 0.18431 0.18630 0.19145 0.19371 0.19875 0.20224 0.20825 0.21502 0.21676 0.22000 0.22420 0.23064 0.23232 0.23439 0.23869 0.24682 0.25448 0.25977 0.26819 0.27404 0.27711 0.27932 0.28078 0.28209 0.28735 0.29312 0.29727 0.30598 0.30970 0.31327 0.32077 0.32540 0.32855 0.33958 0.34219 0.35004 0.35386 0.35856 0.36247 0.37049 0.37202 0.37979 0.38318 0.38512 0.39462 0.40052 0.40871 0.41211 0.41610 0.42511 0.42832 0.43742 0.44455 0.45225 0.46538 0.46902 0.47217 0.47584 0.48656 0.49401 0.49682 0.49831 0.51317 0.51943 0.53826 0.55168 0.56222 0.57213 0.57652 0.58990 0.61355 0.63099 0.63375 0.64779 0.67103 0.68831 0.69441 0.70560 0.71746 0.76544 0.78255 0.82152 0.85668 0.86119 0.88617 0.90264 0.92124 0.92622 0.93658 0.95028 0.96302 0.97047 0.98214 0.99286 1.00101 1.00669 1.01339 1.01788 1.03428 1.04172 1.05184 1.07220 1.08300 1.08659 1.08939 1.09339 1.10660 1.11041 1.13137 1.13952 1.14854 1.15580 1.17521 1.18264 1.19039 1.19427 1.20528 1.21580 1.24822 1.27414 1.28446 1.29701 1.30823 1.31272 1.35043 1.42535 1.43503 1.45748 1.49880 1.56088 22.33632 22.49026 22.51347 22.52776 22.56171 22.58991 22.59369 22.61114 22.63716 22.64413 22.66330 22.67355 22.67777 22.68074 22.68958 22.69817 22.70196 22.76618 22.78612 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.382999 -0.595593 -0.356412 0.383782 -0.357057 -0.469137 -0.379087 -0.360575 -0.331172 -0.356364 0.318314 -0.352126 -0.696642 -0.405000 -0.416478 -0.695514 -0.236670 -0.236901 -0.249015 0.219808 0.208782 0.200530 0.211950 0.185806 0.189334 0.191746 0.188676 0.199174 0.203130 0.190525 0.198440 0.224387 0.176501 0.205422 0.195346 0.194215 0.190659 0.192627 0.210718 0.209721 0.214859 0.238675 0.226559 0.208846 0.211227 0.214857 0.222740 0.222018 0.227369 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 C C C C C C C C C C C C C C C C C C C 0.045592 -0.183113 0.018728 0.383782 0.023365 -0.066833 0.009878 -0.136188 0.050751 0.033197 0.318314 0.031160 -0.061344 -0.166325 -0.189919 -0.060584 -0.013930 -0.014884 -0.021646 0.00000 -1.74123541e-01 1.67357088e-01 -5.21115219e-02 2.05571463e+02 -1.05261347e+01 2.43764283e+02 2.00300860e+01 -1.49717985e+01 1.77364229e+02 -24.1407 -6.6679 -0.0002 0.0003 0.0006 7.8897 10.7787 14.6109 35.4353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.5335 10.4235 35.1521 37.6529 44.3746 60.8449 66.7637 74.9854 96.8677 103.9990 121.7532 133.0905 145.5497 163.2966 187.8559 221.7668 223.6583 235.4895 256.4179 290.1422 328.5187 352.1248 361.5985 389.2275 406.7910 411.3336 441.3144 490.6659 511.9481 593.4985 616.3889 625.3302 700.5863 723.2987 729.0138 729.2991 744.0314 769.8250 778.4947 790.0032 831.8599 849.7359 873.8855 883.0435 886.8385 892.2934 917.0203 924.2203 954.2319 974.0028 976.3137 987.8751 992.0020 994.3141 1009.0181 1014.4288 1028.3071 1037.5294 1055.8667 1066.8128 1079.8491 1080.6324 1084.7412 1104.3589 1113.8025 1118.1938 1147.8969 1172.3983 1191.0990 1193.4713 1196.5146 1213.3133 1225.2932 1239.7881 1262.3215 1273.2193 1276.1771 1278.1819 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