Gaussian 09 GINC-KIMIK2035 CBGUSER 000298236 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 306.1629999999998 0 1 AuxInfo=1/0/N:18,23,21,22,19,20,13,14,15,17,11,12,9,10,16,8,6,3,4,1,2,7,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.3,17.1,22.1/rA:44OOOOOO1O1NCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s6s8;s5s7;s16;s15;s17;s17;s19;s20;s21s22;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s8;s3;s4;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31583.inp" -scrdir="/scratch/" chk=000298236.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 000298236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 9 32 10 33 11 35 12 36 14 16 15 16 13 15 34 10 11 24 12 25 13 26 14 27 28 29 30 31 18 17 19 20 37 38 39 21 40 22 41 23 42 23 43 44 1.4405 0.9835 1.4403 0.9867 1.4424 0.9757 1.4403 0.9807 1.46 1.3818 1.2235 1.2087 1.4768 1.3952 1.0123 1.5419 1.5469 1.1207 1.5458 1.1204 1.5425 1.1149 1.5337 1.1235 1.1186 1.1139 1.1045 1.1075 1.5017 1.4824 1.4039 1.4017 1.0999 1.1031 1.097 1.3963 1.0925 1.3976 1.0992 1.3999 1.0892 1.3989 1.0882 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 12 14 13 13 15 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 8 8 8 11 11 28 5 5 5 12 12 30 6 6 8 5 5 7 16 16 19 15 15 15 37 37 38 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 32 33 35 36 16 15 34 34 10 11 24 11 24 24 9 12 25 12 25 25 9 13 26 13 26 26 10 14 27 14 27 27 11 28 29 28 29 29 12 30 31 30 31 31 8 18 18 7 17 17 19 20 20 37 38 39 38 39 39 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 109.3692 109.2164 110.385 110.0951 117.4436 120.8567 117.0262 122.1058 103.2719 108.5234 109.1554 116.1972 109.7916 109.573 102.8486 108.6369 108.774 116.478 110.0045 109.6893 102.6812 109.2354 108.7496 111.235 112.1978 112.2524 102.3895 108.9662 108.9083 112.1693 112.8558 111.1033 111.889 109.8938 109.7205 109.4719 109.4466 106.2591 104.4779 106.3259 110.6178 113.7554 112.4378 108.971 120.8207 123.7146 115.4618 121.3161 109.837 128.8467 118.5061 120.7954 120.6692 111.3817 109.8049 113.6871 106.9278 107.9358 106.7837 119.5114 119.837 120.6499 119.3863 119.8236 120.7896 119.9992 119.921 120.0782 120.1387 119.8797 119.9774 120.2922 119.7768 119.9303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 33 33 33 35 35 35 36 36 36 16 16 16 14 14 15 15 15 34 34 34 13 13 34 34 1 1 1 11 11 11 24 24 24 1 1 1 10 10 10 24 24 24 2 2 2 9 9 9 25 25 25 3 3 3 9 9 9 26 26 26 4 4 4 10 10 10 27 27 27 6 6 6 8 8 8 5 5 7 7 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 19 19 42 42 20 20 43 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 13 13 13 13 13 13 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 11 24 9 12 25 9 13 26 10 14 27 12 30 31 7 17 11 28 29 11 28 29 6 18 6 18 2 12 25 2 12 25 2 12 25 3 13 26 3 13 26 3 13 26 4 14 27 4 14 27 4 14 27 8 28 29 8 28 29 8 28 29 5 30 31 5 30 31 5 30 31 37 38 39 37 38 39 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 159.5582 -76.5666 42.8006 172.2097 -63.7668 55.586 162.1445 -79.7097 43.1101 161.7185 -79.3336 42.009 -141.7869 97.6054 -20.5673 -5.9828 174.1725 85.2198 -36.6123 -153.1006 -95.9737 142.1941 25.7058 -3.0255 177.5721 178.2297 -1.1727 -103.4141 137.9137 12.3288 137.9118 19.2397 -106.3452 12.8929 -105.7793 128.6358 80.9866 -35.7392 -162.4197 -163.2487 80.0255 -46.655 -38.1184 -154.8442 78.4753 75.6875 -40.9812 -167.3991 -168.8342 74.4971 -51.9208 -43.0907 -159.7595 73.8227 82.2946 -155.6313 -39.5423 -165.0598 -42.9857 73.1032 -38.4094 83.6648 -160.2463 115.1303 -129.349 -4.8759 -132.2249 -16.7042 107.7689 -4.8646 110.6561 -124.8708 -100.0905 18.161 137.7077 79.2924 -162.456 -42.9093 148.6721 -33.2841 -31.1575 146.8863 178.4157 -1.1204 0.3694 -179.1667 -177.8667 1.8722 0.1347 179.8736 -0.5787 179.8823 178.9535 -0.5854 -0.4292 178.8228 179.8345 -0.9135 0.2882 -179.4134 179.8264 0.1248 0.221 179.9221 -179.0302 0.6709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 14228 LenP2D= 44380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.13D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00166 0.00200 0.00266 0.00363 0.00480 0.00553 0.00683 0.00779 0.00942 0.01084 0.01165 0.01395 0.01592 0.01750 0.01798 0.02071 0.02086 0.02099 0.02105 0.02109 0.02113 0.02119 0.02130 0.02406 0.03633 0.04054 0.04150 0.04329 0.04604 0.04880 0.05042 0.05268 0.05486 0.05532 0.05582 0.05674 0.06328 0.06969 0.07007 0.07599 0.07613 0.07694 0.08044 0.08570 0.09376 0.11161 0.12949 0.13443 0.14417 0.15853 0.15888 0.15930 0.15958 0.15999 0.16001 0.16012 0.16031 0.16113 0.16230 0.16243 0.16305 0.16790 0.17117 0.17351 0.17945 0.19412 0.20085 0.20639 0.21951 0.22000 0.22271 0.22979 0.23367 0.23761 0.24485 0.24873 0.25046 0.25446 0.25636 0.26621 0.28537 0.28932 0.29308 0.30292 0.31069 0.31306 0.31498 0.31550 0.31793 0.32154 0.32278 0.32613 0.32934 0.33313 0.33321 0.33538 0.33718 0.33923 0.34044 0.34529 0.34675 0.34825 0.34921 0.35049 0.36000 0.37615 0.38957 0.39452 0.39991 0.40572 0.41582 0.41839 0.45325 0.45547 0.45631 0.45858 0.46142 0.46937 0.50110 0.50471 0.51244 0.51918 0.53040 0.82125 0.97625 RFO step: Lambda=-1.32649767D-08. 1 2 0.00086809 0.00000025 0.00000015 0.00000001 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 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 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 2.77673 1.87669 2.76895 1.87983 2.79807 1.87049 2.79646 1.87394 2.82037 2.65347 2.40200 2.37047 2.79078 2.62589 1.92857 2.90052 2.91823 2.09782 2.93184 2.09838 2.91965 2.09134 2.89729 2.09408 2.08821 2.08348 2.08653 2.08540 2.87946 2.81652 2.68268 2.68231 2.08501 2.08601 2.08579 2.66358 2.06936 2.66598 2.06649 2.67514 2.06966 2.67449 2.06983 2.07071 1.85435 1.84254 1.89726 1.87739 2.02425 2.09768 2.08350 2.08626 1.86525 1.89495 1.91956 2.00206 1.89935 1.88221 1.86439 1.89629 1.91803 2.01484 1.90068 1.86895 1.81014 1.92500 1.91325 1.97516 1.93618 1.90226 1.79659 1.91299 1.91460 1.97130 1.94943 1.91529 1.94847 1.88895 1.90924 1.91661 1.90308 1.89680 1.82978 1.89786 1.90520 1.97223 1.94877 1.90723 2.11374 2.13959 2.02985 2.13175 1.95960 2.19183 2.05540 2.13525 2.09253 1.90664 1.90285 1.98236 1.86852 1.90111 1.89899 2.09521 2.07017 2.11781 2.09163 2.08582 2.10563 2.09466 2.09288 2.09565 2.09743 2.09130 2.09445 2.09489 2.09445 2.09384 3.10346 -1.01126 1.04444 -3.08842 -0.90416 1.13547 3.07286 -1.09031 1.00431 -2.91773 -0.81583 1.28819 3.11017 0.99635 -1.08300 0.01000 -3.13388 1.36571 -0.74561 -2.80954 -1.96646 2.20540 0.14148 -0.08089 3.06074 -3.03160 0.11003 -1.28156 2.89126 0.78908 2.90038 0.79001 -1.31217 0.79066 -1.31971 2.86130 1.05177 -1.03430 3.10443 3.13652 1.05045 -1.09400 -1.02755 -3.11361 1.02512 1.01429 -1.04709 3.06713 3.10728 1.04590 -1.12306 -1.05653 -3.11791 0.99632 1.17373 -3.01432 -0.93779 -3.09064 -0.99551 1.08102 -0.92750 1.16764 -3.03902 0.94124 3.00531 -1.11943 2.93328 -1.28583 0.87262 -1.16237 0.90170 3.06015 -0.97619 1.06029 -3.10228 2.16537 -2.08134 0.03927 -3.02311 0.12357 0.11610 -3.02041 3.13878 -0.00250 -0.00777 3.13413 3.14110 0.01496 0.00470 -3.12144 0.00427 -3.13752 -3.13765 0.00376 0.00186 -3.13708 3.12782 -0.01112 0.00230 3.14082 -3.13910 -0.00058 -0.00538 3.13929 3.13356 -0.00496 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 -0.00008 -0.00012 -0.00005 -0.00012 -0.00016 -0.00009 -0.00007 -0.00011 -0.00003 0.00000 -0.00001 0.00003 0.00004 0.00003 0.00007 -0.00001 -0.00002 0.00002 -0.00012 -0.00011 -0.00009 -0.00004 -0.00003 -0.00001 -0.00011 -0.00011 -0.00008 0.00024 0.00023 0.00027 0.00024 0.00023 0.00026 0.00021 0.00020 0.00024 0.00015 0.00009 0.00016 0.00012 0.00006 0.00013 0.00011 0.00004 0.00012 -0.00072 -0.00072 -0.00069 -0.00085 -0.00085 -0.00082 0.00002 0.00003 0.00005 0.00007 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 -0.00005 0.00000 0.00005 0.00005 0.00003 0.00001 -0.00001 -0.00005 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00013 0.00005 0.00008 -0.00001 0.00005 0.00005 0.00000 0.00004 -0.00006 0.00001 0.00003 0.00006 -0.00001 -0.00004 0.00006 -0.00002 0.00005 0.00002 -0.00006 -0.00004 0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00006 -0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00002 -0.00005 -0.00005 -0.00004 0.00006 0.00004 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00049 -0.00044 -0.00046 0.00011 0.00016 0.00012 -0.00121 -0.00122 -0.00123 0.00024 0.00022 0.00028 -0.00049 -0.00050 -0.00049 0.00002 -0.00009 -0.00021 -0.00024 -0.00026 0.00027 0.00024 0.00022 0.00015 0.00018 -0.00033 -0.00030 -0.00026 -0.00029 -0.00020 -0.00028 -0.00030 -0.00022 -0.00026 -0.00028 -0.00020 -0.00009 -0.00008 -0.00003 -0.00011 -0.00010 -0.00005 -0.00011 -0.00010 -0.00005 -0.00009 -0.00008 -0.00006 -0.00002 -0.00001 0.00001 -0.00011 -0.00011 -0.00009 0.00052 0.00052 0.00053 0.00052 0.00052 0.00053 0.00049 0.00049 0.00050 -0.00003 -0.00010 0.00003 -0.00008 -0.00014 -0.00002 -0.00012 -0.00019 -0.00006 -0.00045 -0.00044 -0.00047 -0.00049 -0.00047 -0.00050 0.00049 0.00050 0.00037 0.00038 -0.00002 -0.00004 -0.00003 -0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00003 0.00004 0.00006 0.00002 0.00000 0.00005 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 2.77671 1.87667 2.76893 1.87984 2.79803 1.87048 2.79641 1.87394 2.82042 2.65352 2.40203 2.37047 2.79078 2.62583 1.92857 2.90054 2.91826 2.09782 2.93184 2.09838 2.91969 2.09134 2.89729 2.09407 2.08820 2.08347 2.08651 2.08542 2.87947 2.81651 2.68268 2.68232 2.08501 2.08600 2.08579 2.66358 2.06936 2.66599 2.06649 2.67515 2.06966 2.67448 2.06983 2.07071 1.85449 1.84260 1.89734 1.87737 2.02430 2.09773 2.08349 2.08630 1.86519 1.89496 1.91959 2.00212 1.89934 1.88217 1.86444 1.89626 1.91808 2.01486 1.90062 1.86891 1.81014 1.92499 1.91330 1.97516 1.93617 1.90223 1.79655 1.91301 1.91466 1.97129 1.94939 1.91529 1.94847 1.88893 1.90925 1.91664 1.90303 1.89682 1.82973 1.89781 1.90516 1.97228 1.94881 1.90726 2.11376 2.13957 2.02986 2.13177 1.95954 2.19186 2.05541 2.13524 2.09253 1.90666 1.90282 1.98237 1.86854 1.90111 1.89898 2.09520 2.07017 2.11781 2.09163 2.08583 2.10562 2.09466 2.09288 2.09565 2.09743 2.09130 2.09446 2.09489 2.09444 2.09385 3.10297 -1.01170 1.04397 -3.08831 -0.90400 1.13559 3.07165 -1.09153 1.00308 -2.91749 -0.81562 1.28847 3.10968 0.99586 -1.08348 0.01002 -3.13398 1.36550 -0.74585 -2.80980 -1.96619 2.20565 0.14170 -0.08074 3.06092 -3.03193 0.10973 -1.28182 2.89097 0.78887 2.90010 0.78971 -1.31239 0.79040 -1.31999 2.86110 1.05168 -1.03438 3.10440 3.13641 1.05035 -1.09406 -1.02765 -3.11371 1.02506 1.01420 -1.04717 3.06707 3.10726 1.04589 -1.12305 -1.05664 -3.11802 0.99623 1.17425 -3.01380 -0.93726 -3.09012 -0.99499 1.08155 -0.92701 1.16812 -3.03853 0.94121 3.00521 -1.11940 2.93320 -1.28598 0.87260 -1.16249 0.90151 3.06009 -0.97664 1.05985 -3.10275 2.16488 -2.08181 0.03877 -3.02263 0.12407 0.11647 -3.02003 3.13876 -0.00254 -0.00780 3.13408 3.14110 0.01493 0.00471 -3.12146 0.00429 -3.13749 -3.13760 0.00381 0.00187 -3.13708 3.12786 -0.01109 0.00231 3.14083 -3.13911 -0.00058 -0.00540 3.13926 3.13355 -0.00497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.005534 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.717529e-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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 9 32 10 33 11 35 12 36 14 16 15 16 13 15 34 10 11 24 12 25 13 26 14 27 28 29 30 31 18 17 19 20 37 38 39 21 40 22 41 23 42 23 43 44 1.4694 0.9931 1.4653 0.9948 1.4807 0.9898 1.4798 0.9916 1.4925 1.4042 1.2711 1.2544 1.4768 1.3896 1.0206 1.5349 1.5443 1.1101 1.5515 1.1104 1.545 1.1067 1.5332 1.1081 1.105 1.1025 1.1041 1.1035 1.5237 1.4904 1.4196 1.4194 1.1033 1.1039 1.1038 1.4095 1.0951 1.4108 1.0935 1.4156 1.0952 1.4153 1.0953 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 12 14 13 13 15 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 8 8 8 11 11 28 5 5 5 12 12 30 6 6 8 5 5 7 16 16 19 15 15 15 37 37 38 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 32 33 35 36 16 15 34 34 10 11 24 11 24 24 9 12 25 12 25 25 9 13 26 13 26 26 10 14 27 14 27 27 11 28 29 28 29 29 12 30 31 30 31 31 8 18 18 7 17 17 19 20 20 37 38 39 38 39 39 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 106.2466 105.57 108.7048 107.5663 115.9811 120.188 119.3757 119.5342 106.8709 108.5724 109.9827 114.7093 108.8248 107.8426 106.8215 108.6493 109.8949 115.4419 108.9009 107.0827 103.7132 110.2945 109.6211 113.1684 110.9349 108.9916 102.9371 109.6064 109.6985 112.9471 111.6939 109.7378 111.6392 108.2288 109.3912 109.8138 109.0387 108.6789 104.8388 108.7395 109.16 113.0002 111.6561 109.2761 121.1085 122.5894 116.3021 122.1403 112.2767 125.5828 117.7657 122.3407 119.8929 109.2424 109.0254 113.581 107.0586 108.9255 108.8038 120.0466 118.6118 121.3416 119.8416 119.5086 120.6437 120.015 119.9133 120.0717 120.1738 119.8226 120.0034 120.0284 120.0031 119.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 33 33 33 35 35 35 36 36 36 16 16 16 14 14 15 15 15 34 34 34 13 13 34 34 1 1 1 11 11 11 24 24 24 1 1 1 10 10 10 24 24 24 2 2 2 9 9 9 25 25 25 3 3 3 9 9 9 26 26 26 4 4 4 10 10 10 27 27 27 6 6 6 8 8 8 5 5 7 7 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 19 19 42 42 20 20 43 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 16 13 13 13 13 13 13 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 11 24 9 12 25 9 13 26 10 14 27 12 30 31 7 17 11 28 29 11 28 29 6 18 6 18 2 12 25 2 12 25 2 12 25 3 13 26 3 13 26 3 13 26 4 14 27 4 14 27 4 14 27 8 28 29 8 28 29 8 28 29 5 30 31 5 30 31 5 30 31 37 38 39 37 38 39 19 20 19 20 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 177.8153 -57.9412 59.8417 -176.9534 -51.8045 65.0576 176.062 -62.4701 57.5425 -167.1735 -46.7437 73.808 178.1995 57.0869 -62.0511 0.573 -179.5583 78.2494 -42.7205 -160.9747 -112.6699 126.3602 8.106 -4.6345 175.3675 -173.6979 6.304 -73.4279 165.6567 45.2108 166.1797 45.2643 -75.1816 45.3015 -75.6139 163.9402 60.2617 -59.261 177.8706 179.7093 60.1866 -62.6818 -58.874 -178.3967 58.7349 58.1144 -59.9939 175.7339 178.0341 59.9258 -64.3464 -60.5348 -178.6431 57.0847 67.2497 -172.7079 -53.7317 -177.0807 -57.0383 61.9379 -53.1418 66.9006 -174.1232 53.9291 172.1916 -64.1384 168.0647 -73.6729 49.9972 -66.5988 51.6637 175.3337 -55.9315 60.7499 -177.7478 124.0665 -119.2521 2.2502 -173.2116 7.0802 6.6518 -173.0565 179.839 -0.1432 -0.4453 179.5725 179.9716 0.8571 0.2694 -178.8452 0.2445 -179.7665 -179.7739 0.2152 0.1063 -179.7416 179.2107 -0.6373 0.1319 179.9558 -179.8572 -0.0333 -0.3081 179.8679 179.5396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.1629999999998 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1.17437 0.81409 0.75587 0.50722 0.88054 0.93482 0.81176 0.06117 0.08883 0.18931 1.17440 0.81411 0.75766 0.51929 0.87559 0.94016 0.79858 0.07534 0.13578 0.16169 0.50503 0.21696 0.50564 0.21867 0.51300 0.21710 0.50049 0.19158 0.50304 0.23523 0.50501 0.25384 0.51225 0.23272 0.50417 0.22903 0.48931 0.15695 0.48556 0.15601 0.50144 0.19758 0.49518 0.16400 0.49001 0.15607 0.50590 0.23842 0.50507 0.24412 0.50951 0.25345 0.51386 0.22177 0.50467 0.18230 0.51840 0.24487 0.52029 0.25135 0.51871 0.24741 -0.8752 -6.9621 -2.1213 7.3305 -135.4291 -127.1139 -133.9989 5.4501 3.1499 5.8336 -3.2484 5.0667 -1.8183 5.4501 3.1499 5.8336 90.6047 -80.9014 -11.4106 32.0703 -79.6120 -57.8119 39.9804 2.1967 -1.1161 -0.0971 -5516.3446 -3491.4981 -877.1579 709.4899 90.4148 775.2390 -80.0202 146.0567 -111.4972 -1570.6892 -1094.6445 -773.6728 -8.1726 48.6802 282.8474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.1629999999998 AuxInfo=1/0/N:18,23,21,22,19,20,13,14,15,17,11,12,9,10,16,8,6,3,4,1,2,7,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.3,17.1,22.1/rA:44OOOOOO1O1NCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s6s8;s5s7;s16;s15;s17;s17;s19;s20;s21s22;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s8;s3;s4;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917076 0.000000 2.758007 4.769302 0.000000 4.765205 2.724133 5.814579 0.000000 5.937460 4.198083 5.873762 2.733861 0.000000 5.384357 5.789011 4.267041 4.628171 4.459217 0.000000 6.913499 5.316984 6.449065 4.798623 2.327928 6.011027 0.000000 4.338350 5.895476 3.019120 5.679951 6.066925 2.317677 7.401189 0.000000 1.469384 2.409266 2.379337 3.802552 4.542958 4.372858 5.519900 3.881685 0.000000 2.413304 1.465263 3.802705 2.371691 3.808887 4.388062 5.253031 4.471287 1.534886 0.000000 2.447296 3.813090 1.480675 4.417511 4.719143 3.224184 5.730518 2.500172 1.544258 2.592725 0.000000 3.829194 2.451104 4.417737 1.479823 2.397950 3.669902 4.229347 4.556757 2.609390 1.551462 3.044515 0.000000 2.966514 4.518879 2.483223 4.658624 5.460322 2.796850 6.873055 1.476817 2.578603 3.130067 1.545014 3.550992 0.000000 4.529831 2.968676 4.645455 2.462349 1.492476 4.268851 2.739625 5.341497 3.137099 2.571472 3.546431 1.533181 4.502791 0.000000 5.358351 6.373703 3.930906 5.600901 5.602028 1.271084 6.993564 1.389559 4.595655 4.925446 3.215450 4.553630 2.485084 5.207041 0.000000 6.954491 5.214197 6.621827 4.063954 1.404157 5.418268 1.254396 7.074478 5.530484 4.998647 5.668070 3.712222 6.581676 2.456678 6.531399 0.000000 8.291455 6.465093 7.912256 4.852535 2.404111 6.042799 2.443498 7.981642 6.867255 6.209386 6.894951 4.786429 7.634535 3.779264 7.234750 1.490439 0.000000 6.742958 7.893986 5.026386 7.023555 6.811316 2.454350 8.065301 2.475694 6.049184 6.448300 4.594928 6.021620 3.853916 6.570741 1.523743 7.603581 8.147105 0.000000 9.445044 7.592426 8.944414 6.186896 3.702966 7.283298 2.894311 9.201879 8.016264 7.454774 8.054782 6.100114 8.900578 4.942530 8.433295 2.491599 1.419611 9.252745 0.000000 8.616471 6.806924 8.334995 4.698331 2.788115 5.778055 3.712985 7.899419 7.232064 6.402435 7.166378 4.877483 7.632251 4.278529 7.029338 2.549432 1.419419 7.870395 2.457344 0.000000 10.720839 8.821062 10.203163 7.168396 4.852183 8.147601 4.302188 10.209157 9.290582 8.650956 9.267244 7.228378 9.998642 6.202118 9.321973 3.794305 2.450666 10.019217 1.409504 2.832801 0.000000 10.000744 8.157594 9.674078 5.935475 4.197306 6.836942 4.889124 9.054374 8.624901 7.765266 8.507794 6.233940 8.890498 5.688562 8.075370 3.831986 2.449064 8.759483 2.828946 1.410774 2.451982 0.000000 10.972019 9.071446 10.533123 7.062541 5.050795 7.953815 5.127046 10.145190 9.561305 8.788249 9.469690 7.286905 9.996292 6.515669 9.164223 4.318070 2.828448 9.797084 2.446818 2.449573 1.415623 1.415277 0.000000 2.122811 2.523322 2.571270 4.199791 4.431085 4.977110 4.940854 4.657278 1.110120 2.165146 2.160472 2.981089 3.513746 2.952633 5.267045 5.186105 6.618256 6.665816 7.634643 7.193949 8.973990 8.603398 9.404088 0.000000 2.527179 2.118341 4.206052 2.565183 4.544037 4.425883 6.230942 4.316111 2.166353 1.110413 2.961413 2.156891 2.933886 3.499126 4.858373 5.840008 6.926130 6.359688 8.239343 6.922141 9.357048 8.224313 9.352165 3.066642 0.000000 3.418021 4.104660 2.125482 4.211926 3.942552 2.631403 4.895472 2.693963 2.197905 2.890125 1.106691 2.760098 2.173639 2.958806 2.910278 4.794474 5.966129 4.260383 7.099028 6.262010 8.288032 7.584309 8.502435 2.499786 3.431508 0.000000 4.141973 3.426634 4.242893 2.126812 2.686346 2.598445 4.630313 3.740125 2.934690 2.214955 2.796701 1.108138 2.987175 2.173972 3.548965 3.997088 4.908671 4.985895 6.267583 4.814007 7.309665 6.111926 7.245209 3.481995 2.496125 2.362757 0.000000 3.310639 4.200040 3.434216 3.856163 5.004879 2.585317 6.721089 2.103109 2.806561 2.765894 2.183023 2.987332 1.105034 4.201444 2.654889 6.253290 7.199941 4.095421 8.537672 7.043912 9.569743 8.267423 9.452314 3.817030 2.345221 2.553311 2.346193 0.000000 2.633441 4.736303 2.673996 5.281142 6.377493 3.846581 7.752144 2.116073 2.832132 3.503098 2.171169 4.286526 1.102530 5.305518 3.368348 7.519484 8.625519 4.567222 9.892652 8.639823 11.018254 9.911092 11.028697 3.815689 3.124219 3.079037 3.889443 1.793613 0.000000 4.442197 3.551141 3.954191 3.441085 2.122604 3.996059 2.669073 4.922050 2.986188 2.976579 3.075600 2.211941 4.246262 1.104143 4.798670 2.704687 4.087638 6.084906 5.125832 4.726898 6.430586 6.117779 6.852409 2.636460 3.944377 2.324323 2.505192 4.201038 5.090185 0.000000 4.610061 2.588704 5.101469 2.772517 2.127541 5.332139 2.734315 6.207389 3.366322 2.772690 4.150317 2.194818 5.222041 1.103548 6.211766 2.747074 4.121288 7.604162 5.120786 4.795509 6.427717 6.173107 6.876001 2.946814 3.785321 3.745880 3.103231 4.958150 5.886073 1.800399 0.000000 0.993103 3.756444 2.302604 5.633699 6.514888 5.694899 7.261976 4.383445 1.990442 3.266985 2.565874 4.564114 3.205552 5.082790 5.501358 7.425142 8.801292 6.775152 9.894237 9.208294 11.199451 10.600041 11.520030 2.349561 3.466932 3.575321 4.789935 3.824370 2.778747 4.795891 5.173670 0.000000 3.785742 0.994762 5.627058 2.209451 4.069728 6.047893 5.403150 6.411407 3.259690 1.979653 4.533289 2.510543 5.071025 3.123385 6.758922 5.133209 6.236627 8.275559 7.386987 6.456158 8.533001 7.744613 8.691477 3.443137 2.370086 4.713117 3.527042 4.555265 5.343707 3.945123 2.724262 4.680167 0.000000 4.767977 6.673265 3.352771 6.630172 7.077315 3.223823 8.338408 1.020556 4.564417 5.288553 3.213409 5.522598 2.168218 6.310480 2.090578 8.060586 8.974241 2.614736 10.172729 8.894467 11.175534 10.027441 11.111934 5.333202 5.061158 3.555804 4.741677 2.897606 2.352263 5.846823 7.137781 4.663595 7.235583 0.000000 3.677251 5.649657 0.989822 6.402767 6.253961 4.057273 6.797219 2.686211 3.258812 4.574308 2.027847 4.981501 2.677770 5.175700 3.515642 6.942091 8.144583 4.381251 9.148897 8.523352 10.355765 9.807864 10.655470 3.468175 4.916954 2.371574 4.615531 3.703961 2.964104 4.390190 5.758002 3.207094 6.461274 2.873300 0.000000 5.648672 3.545480 6.420904 0.991649 2.221676 4.764253 4.393032 6.164144 4.562209 3.238781 5.026304 2.014704 5.307441 2.523668 5.872287 3.480133 4.044970 7.205508 5.386703 3.778306 6.281686 4.975955 6.110954 4.844544 3.517611 4.623180 2.462921 4.502445 6.042146 3.538687 2.898530 6.471762 2.995385 7.152169 6.931227 0.000000 7.267844 8.271947 5.289540 7.361314 6.725080 2.756324 7.733858 3.218089 6.426612 6.872515 4.952164 6.298881 4.521661 6.601886 2.155757 7.332014 7.804465 1.103340 8.794763 7.604538 9.523315 8.436506 9.361934 6.888194 6.942321 4.417151 5.288868 4.805839 5.328967 6.009971 7.646403 7.253182 8.665674 3.435343 4.574783 7.435631 0.000000 7.411588 8.370334 5.963214 7.199473 7.127120 2.782000 8.572209 3.187133 6.724750 6.915936 5.362898 6.384748 4.455936 7.047072 2.153357 7.969127 8.356123 1.103868 9.491846 7.893946 10.140874 8.664754 9.765536 7.416162 6.712719 5.022786 5.296243 4.460418 5.148640 6.696743 8.110722 7.547269 8.641539 3.337345 5.392833 7.318465 1.774950 0.000000 6.877358 8.395047 5.056589 7.795451 7.714707 3.370068 8.890859 2.591984 6.380359 6.954450 4.890285 6.739000 4.067185 7.326575 2.210358 8.516392 9.145855 1.103752 10.240205 8.927776 11.049485 9.846290 10.871152 7.015865 6.814855 4.751947 5.755861 4.503373 4.556295 6.783646 8.310583 6.785977 8.855978 2.286860 4.314678 8.071560 1.795994 1.795060 0.000000 9.423833 7.623276 8.863082 6.592293 4.037424 7.708429 2.554192 9.461928 8.012350 7.592351 8.113425 6.367545 9.116005 5.038673 8.790983 2.662448 2.168712 9.639405 1.095057 3.440116 2.188952 3.923751 3.448370 7.488985 8.476193 7.179557 6.632690 8.859430 10.073616 5.096339 5.065437 9.800693 7.511136 10.410699 9.092545 5.892142 9.145790 9.989224 10.570488 0.000000 7.917137 6.198515 7.757019 3.878887 2.435136 4.979933 4.021158 7.096113 6.582434 5.669054 6.492342 4.127178 6.802725 3.839099 6.249342 2.772521 2.177073 7.154374 3.444951 1.093537 3.926216 2.181459 3.444399 6.692346 6.069671 5.653231 3.963476 6.131075 7.792338 4.379441 4.489207 8.556587 5.825838 8.093869 7.958442 2.975657 7.014880 7.125842 8.209278 4.335440 0.000000 11.618529 9.710675 11.037030 8.187001 5.826655 9.135112 4.964642 11.167459 10.187419 9.604186 10.175838 8.219742 10.973546 7.111519 10.281241 4.664716 3.443030 10.934224 2.173905 3.928016 1.095216 3.444640 2.181114 9.796931 10.353410 9.187204 8.333026 10.588507 11.991488 7.281249 7.260334 12.060748 9.442543 12.120568 11.177580 7.314564 10.378343 11.082033 11.949504 2.525300 5.021425 0.000000 10.418234 8.622656 10.156322 6.196310 4.842197 6.970672 5.850105 9.231997 9.090693 8.152930 8.921770 6.620535 9.125867 6.305084 8.197817 4.719723 3.441498 8.806239 3.924235 2.174145 3.444304 1.095305 2.180142 9.189029 8.478755 8.036317 6.397507 8.420741 10.133529 6.786544 6.858836 11.058722 8.150959 10.183277 10.262594 5.239431 8.546063 8.574637 9.906742 5.019024 2.512900 4.349461 0.000000 12.028490 10.112845 11.574896 8.023146 6.119788 8.827571 6.201588 11.064319 10.623638 9.823949 10.502296 8.311959 10.970649 7.593748 10.027115 5.413766 3.924221 10.571562 3.439184 3.441252 2.180839 2.180152 1.095774 10.489403 10.346640 9.529401 8.233478 10.400569 12.009449 7.935616 7.956881 12.586183 9.696775 12.017128 11.667560 7.054287 10.114907 10.467263 11.656202 4.356622 4.349696 2.512357 2.510351 0.000000 0.3495119 0.1203323 0.1019061 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= 265 265 265 265 265 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 13405 LenP2D= 41095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.05D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1163.57860704217 -1163.51470149983 0.063905542338 -1163.90026150929 -0.385560009457 -1163.95432370769 -0.054062198400 -1164.05366644503 -0.099342737340 -1164.05723066648 -0.003564221459 -1164.05798942907 -0.000758762584 -1164.05818799265 -0.000198563583 -1164.05820293703 -0.000014944383 -1164.05816056129 0.000042375748 -1164.05816067798 -0.000000116694 -1164.05816091546 -0.000000237480 -1164.05816106794 -0.000000152477 -1164.05816107981 -0.000000011877 -1164.05816108051 -0.000000000697 -1164.05816108059 -0.000000000074 -1164.05816108059 -0.000000000006 -1164.05816108 17 1.159815897567e+03 -6.908949407670e+03 2.493938016655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44346019e-01 -2.73908617e+00 -8.34580126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025128461 0.003194820 0.003497956 0.003084240 0.025788335 -0.003744579 -0.011123924 0.002629727 -0.022341953 0.000039091 0.012665695 0.024741740 -0.004790745 -0.015319137 -0.000408095 0.026576490 0.042660455 0.044109090 0.046669938 0.054577375 0.001325158 -0.001263310 0.006531871 0.005331947 0.011042438 -0.001792130 0.005753555 0.000774386 -0.010503370 -0.003853512 0.004888632 0.009539685 0.007240421 -0.012824924 -0.006324307 -0.004100923 0.000124700 0.001065521 0.012912048 -0.005881065 0.001395213 -0.009234977 -0.036177473 -0.031941363 -0.042810744 -0.030537011 -0.045742844 -0.004229589 0.003090486 0.009193562 -0.001166968 0.008833385 -0.014918806 0.002941892 0.006170116 0.007070761 -0.002530303 -0.013472681 0.000651853 0.007436228 0.008768766 -0.000906684 -0.005793216 -0.003733427 -0.005902500 0.003706511 0.004591041 -0.011113420 -0.001362944 0.006170739 -0.006650551 0.007336662 0.005632861 -0.008242067 -0.006422404 -0.005411088 -0.000016323 0.005342822 0.000380459 0.010314772 -0.005772786 0.002001260 -0.005848413 -0.007466663 0.008392956 0.000016087 0.000147849 -0.001667733 0.003209740 0.002803320 -0.003078484 -0.001580155 -0.001118101 -0.003581857 -0.001127977 -0.004513619 0.001173392 0.001811648 0.003404929 -0.000486607 -0.008852442 -0.001724914 0.004153928 -0.008701837 -0.006306850 0.004504596 -0.002160557 0.004304313 0.001461540 0.000917894 -0.003667976 -0.000592937 0.002583894 0.000111674 -0.005424417 -0.001271778 -0.002025012 0.000335752 0.002084225 -0.000083213 0.003166406 -0.000462789 -0.001382429 0.003459184 -0.000823771 -0.002315307 -0.001913531 -0.003858462 0.002256876 0.001602894 -0.003841451 -0.000327913 0.054577375 0.013213132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.09146824415 -1164.09147514614 -0.000006901989 -1164.09147511805 0.000000028092 -1164.09147518887 -0.000000070825 -1164.09147520299 -0.000000014115 -1164.09147520821 -0.000000005226 -1164.09147520830 -0.000000000090 -1164.09147520832 -0.000000000023 -1164.09147521 8 1.158689717697e+03 -6.664097349787e+03 2.371894593388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813343 -18.777160 -18.766111 -18.763085 -18.751231 -18.747306 -18.745730 -14.048233 -10.033476 -10.018657 -9.964104 -9.958163 -9.956961 -9.955299 -9.953534 -9.947246 -9.933715 -9.923953 -9.922680 -9.920649 -9.920627 -9.920099 -9.917954 -1.011776 -0.962034 -0.950299 -0.945338 -0.930547 -0.919725 -0.906813 -0.858669 -0.792703 -0.732426 -0.714514 -0.700794 -0.689462 -0.680326 -0.650664 -0.616748 -0.587039 -0.568139 -0.557840 -0.549310 -0.518256 -0.502887 -0.489452 -0.486754 -0.479239 -0.462497 -0.453869 -0.452543 -0.442001 -0.435035 -0.428054 -0.417724 -0.415367 -0.405263 -0.399966 -0.395102 -0.387602 -0.386281 -0.383198 -0.365042 -0.362750 -0.359615 -0.354821 -0.350634 -0.344927 -0.330046 -0.329055 -0.327842 -0.320539 -0.309581 -0.301362 -0.293899 -0.280655 -0.269856 -0.264520 -0.251319 -0.241906 -0.240357 -0.233838 -0.232784 -0.228827 -0.218089 -0.216003 -0.206021 -0.090956 -0.050504 -0.040184 -0.002442 0.014123 0.023963 0.037188 0.058652 0.072085 0.076730 0.081918 0.090211 0.093456 0.097947 0.101766 0.106580 0.116746 0.118778 0.121342 0.124289 0.126646 0.132217 0.135724 0.137879 0.148759 0.151141 0.156539 0.157422 0.167488 0.173325 0.176729 0.182193 0.190934 0.194234 0.202083 0.203557 0.214763 0.221374 0.230021 0.236057 0.238773 0.246599 0.252627 0.253683 0.257775 0.262749 0.273536 0.277429 0.280832 0.284788 0.303751 0.306136 0.318230 0.323562 0.331805 0.335616 0.336725 0.343837 0.348015 0.354557 0.364023 0.369284 0.375745 0.381091 0.383888 0.386037 0.392049 0.393506 0.397638 0.402377 0.410667 0.418165 0.420124 0.434811 0.437191 0.454106 0.455825 0.463441 0.475700 0.482704 0.486187 0.493731 0.499194 0.513171 0.527224 0.532410 0.552063 0.564360 0.582244 0.583408 0.599592 0.603739 0.616567 0.628867 0.650642 0.653377 0.658086 0.675544 0.683923 0.698441 0.710752 0.717493 0.731211 0.748781 0.760698 0.770435 0.780809 0.784707 0.800174 0.814319 0.830652 0.836621 0.842700 0.854525 0.861227 0.881065 0.888660 0.900835 0.911749 0.913339 0.927699 0.932558 0.947010 0.949883 0.955473 0.964037 0.991408 0.998906 1.007183 1.018928 1.027302 1.037481 1.045487 1.066541 1.093534 1.112623 1.115235 1.127270 1.132545 1.144313 1.154311 1.174252 1.183468 1.186833 1.234056 1.245186 1.263467 1.270688 1.291768 1.305192 1.330759 1.379702 1.436287 1.474723 1.482537 1.658749 1.667190 1.688704 1.700711 1.765165 1.774145 1.812661 22.269471 22.376380 22.436985 22.472527 22.505580 22.541152 22.574277 22.585322 22.595360 22.612857 22.619893 22.648564 22.660573 22.668071 22.761885 31.453571 41.485876 41.501923 41.511338 41.539063 41.549861 41.555296 41.575100 29.115735 29.118452 29.118438 29.117011 29.117997 29.117679 29.117853 22.046239 15.956323 15.958995 15.958943 15.958124 15.957479 15.958351 15.958466 15.957562 15.953700 15.956217 15.954578 15.954452 15.955987 15.955831 15.955231 2.473813 2.411402 2.421774 2.492112 2.722933 2.618123 2.674636 2.154923 1.511694 1.674466 1.649157 1.609219 1.619028 1.681358 1.686070 1.674371 1.659594 1.603993 1.502749 1.620629 1.626108 1.613254 1.303388 1.255700 1.514697 1.613683 1.393313 1.493066 1.487589 1.524549 1.635547 1.251246 1.562517 1.385363 1.243844 1.915185 1.373954 1.303757 1.476899 1.454953 1.672491 1.488476 1.626804 1.851449 1.620888 1.364259 1.621727 1.479242 1.775740 1.726445 2.045185 2.148409 2.176868 2.069172 2.245346 2.179328 1.336652 1.195385 2.286623 2.257320 2.211507 2.250504 2.262052 2.342691 1.796742 1.390902 2.098159 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13236 0.85943 0.94513 0.93085 1.01539 1.28145 1.13850 0.27983 0.48816 0.37569 1.13235 0.85943 0.94502 0.92901 1.21832 1.04084 1.17825 0.41049 0.34087 0.38887 1.13234 0.85949 0.94097 0.92524 1.23396 1.10002 1.10507 0.45349 0.35311 0.36692 1.13233 0.85950 0.93999 0.92741 1.06694 1.27023 1.10330 0.29578 0.49188 0.39635 1.13237 0.85932 0.94472 0.90541 1.01513 1.22075 1.18531 0.22539 0.43099 0.40132 1.13251 0.85922 0.97007 0.86651 1.05726 1.28765 1.03547 0.25458 0.43361 0.37973 1.13253 0.85915 0.97599 0.86084 1.26487 1.05335 1.05625 0.43739 0.34226 0.26303 1.15920 0.83115 0.82684 0.70174 0.98159 0.96507 1.15329 0.13874 0.13984 0.48173 1.17441 0.81400 0.73869 0.58830 0.78186 0.84910 0.92547 -0.00322 0.07348 0.16302 1.17442 0.81403 0.73973 0.57760 0.89024 0.73362 0.93151 0.07396 -0.00602 0.19344 1.17446 0.81404 0.74410 0.55961 0.86432 0.91766 0.75963 0.12342 0.10262 0.05750 1.17442 0.81397 0.73760 0.60489 0.86112 0.95257 0.74094 0.05365 0.22461 0.01576 1.17430 0.81423 0.73267 0.63693 0.95699 0.76786 0.91800 0.25818 0.03077 0.15074 1.17440 0.81411 0.74705 0.62474 0.73885 0.91518 0.93540 0.05618 0.16609 0.12436 1.17460 0.81421 0.79658 0.22961 0.83693 0.89667 0.73231 0.04651 0.06219 0.14977 1.17462 0.81386 0.80567 0.22670 0.84126 0.79618 0.81101 0.08509 0.13358 0.10559 1.17434 0.81391 0.75389 0.46777 0.88553 0.83592 0.89061 -0.05506 0.09285 -0.08212 1.17419 0.81433 0.72632 0.71347 0.92846 0.87514 0.93605 0.21027 0.15778 0.23686 1.17441 0.81402 0.75604 0.55975 0.89367 0.81651 0.89225 0.04845 0.19563 0.18944 1.17441 0.81400 0.75535 0.56260 0.93079 0.80405 0.86807 0.14470 0.14333 0.13737 1.17441 0.81415 0.75606 0.52302 0.91886 0.81193 0.87544 0.12744 0.13110 0.08733 1.17441 0.81414 0.75598 0.51991 0.89440 0.82356 0.88766 -0.02257 0.19797 0.17271 1.17445 0.81415 0.76001 0.52581 0.91548 0.81099 0.86565 0.11577 0.18256 0.05637 0.51258 0.22830 0.51321 0.23361 0.51659 0.23412 0.51205 0.21215 0.51031 0.23791 0.50858 0.23054 0.51236 0.25276 0.50684 0.22870 0.48093 0.16169 0.47749 0.16392 0.49570 0.19679 0.48548 0.16843 0.47810 0.15632 0.50352 0.23892 0.50306 0.23864 0.51032 0.27724 0.51035 0.21912 0.51282 0.22660 0.51512 0.25003 0.51517 0.25172 0.51523 0.25098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.446783 -0.443444 -0.470607 -0.483705 -0.320702 -0.276603 -0.245638 -0.379196 -0.105133 -0.122531 -0.117357 -0.179548 -0.440659 -0.296347 0.260624 0.206453 0.222346 -0.772872 -0.340172 -0.334666 -0.219739 -0.218174 -0.221247 0.259119 0.253174 0.249286 0.275799 0.251787 0.260883 0.234884 0.264459 0.357375 0.358594 0.307512 0.346089 0.365572 0.257564 0.258300 0.212438 0.270524 0.260579 0.234852 0.233117 0.233789 0.00000 -5.56083208e-01 -2.67946677e+00 -5.26254344e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4134 -6.8105 -0.1338 6.9569 -96.0901 -142.2174 -137.9176 19.3821 11.7190 1.4123 29.3183 -16.8090 -12.5092 19.3821 11.7190 1.4123 46.4907 -79.0584 11.8447 21.6462 -156.0096 -30.5706 19.6255 -14.2929 -0.9267 -10.5998 -8237.8994 -2961.8135 -995.7933 447.0894 -3.3698 608.5858 -45.1402 -12.2589 -14.6996 -2029.5574 -1758.0626 -616.5057 -67.8240 106.9620 85.1657 0 -1164.0914752 9.37E-9 1.071E-5 21.7974313,-12.497114,-9.3003173,14.4100917,8.712806,1.0500396 C01 [X(C15H21N1O7)] -0.5560832 -2.6794668 -0.0526254 @ 0.000012832 -0.000014316 -0.000007178 0.000007514 -0.000015262 0.000010609 0.000009952 0.000003164 0.000030051 -0.000009899 -0.000007634 -0.000009154 -0.000005088 -0.000009956 0.000018808 0.000019743 0.000007291 -0.000002369 0.000002037 0.000009852 -0.000012181 0.000009738 0.000000544 0.000001071 -0.000011408 0.000014801 0.000018706 -0.000004433 0.000028204 0.000004953 -0.000012735 0.000010257 -0.000044096 0.000027840 -0.000008439 0.000028956 -0.000005461 0.000000463 0.000025503 -0.000035461 0.000006858 -0.000010541 -0.000022331 0.000009998 -0.000003642 0.000022268 -0.000013729 -0.000012718 -0.000005036 0.000001028 -0.000001914 0.000000304 -0.000012067 -0.000010122 0.000001227 0.000000792 -0.000002722 -0.000005471 -0.000005792 -0.000004388 -0.000001160 -0.000003314 -0.000007163 0.000003165 -0.000009994 -0.000005891 -0.000001396 -0.000009716 -0.000002673 0.000002218 -0.000001756 0.000004471 0.000000087 -0.000007715 0.000003901 -0.000000264 -0.000001873 0.000003737 -0.000006035 0.000001275 -0.000000454 -0.000000459 -0.000001984 -0.000003246 0.000002373 0.000004502 -0.000002407 0.000007266 0.000002418 0.000006326 0.000007441 0.000003425 0.000006973 0.000003132 0.000015949 0.000017725 0.000010952 0.000002275 0.000010683 -0.000003376 0.000002565 -0.000002046 0.000000510 0.000009233 -0.000002531 0.000001327 -0.000002864 0.000000410 -0.000005901 0.000007031 -0.000008852 -0.000006497 0.000004850 -0.000005852 -0.000006955 0.000006876 -0.000006754 -0.000000740 -0.000001301 -0.000002844 0.000000745 -0.000005707 -0.000000663 -0.000000820 -0.000003681 -0.000006052 -0.000001491 -0.000009086 -0.000005943 -0.000000254 -0.000007461 -0.000008485 306.1629999999998 AuxInfo=1/0/N:18,23,21,22,19,20,13,14,15,17,11,12,9,10,16,8,6,3,4,1,2,7,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.3,17.1,22.1/rA:44OOOOOO1O1NCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s6s8;s5s7;s16;s15;s17;s17;s19;s20;s21s22;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s8;s3;s4;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000298236 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H21NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1629999999998 0 1 AuxInfo=1/0/N:18,23,21,22,19,20,13,14,15,17,11,12,9,10,16,8,6,3,4,1,2,7,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.3,17.1,22.1/rA:44OOOOOO1O1NCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s6s8;s5s7;s16;s15;s17;s17;s19;s20;s21s22;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s8;s3;s4;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30903.inp" -scrdir="/scratch/" chk=000298236-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 000298236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000382 0.000066 0.092979 0.026129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.715478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1969.4216394978 272 636 272 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.1629999999998 AuxInfo=1/0/N:18,23,21,22,19,20,13,14,15,17,11,12,9,10,16,8,6,3,4,1,2,7,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.3,17.1,22.1/rA:44OOOOOO1O1NCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s6s8;s5s7;s16;s15;s17;s17;s19;s20;s21s22;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s8;s3;s4;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917077 0.000000 2.758007 4.769303 0.000000 4.765205 2.724133 5.814579 0.000000 5.937459 4.198083 5.873762 2.733861 0.000000 5.384357 5.789011 4.267041 4.628171 4.459216 0.000000 6.913499 5.316984 6.449066 4.798623 2.327927 6.011027 0.000000 4.338350 5.895476 3.019120 5.679951 6.066925 2.317677 7.401190 0.000000 1.469383 2.409266 2.379337 3.802551 4.542957 4.372858 5.519901 3.881685 0.000000 2.413303 1.465263 3.802705 2.371691 3.808887 4.388062 5.253032 4.471287 1.534886 0.000000 2.447296 3.813091 1.480675 4.417512 4.719143 3.224184 5.730519 2.500171 1.544259 2.592726 0.000000 3.829194 2.451105 4.417738 1.479822 2.397949 3.669901 4.229347 4.556757 2.609390 1.551463 3.044516 0.000000 2.966513 4.518879 2.483222 4.658624 5.460322 2.796851 6.873055 1.476818 2.578602 3.130067 1.545013 3.550993 0.000000 4.529830 2.968675 4.645455 2.462348 1.492476 4.268852 2.739626 5.341497 3.137098 2.571472 3.546432 1.533180 4.502791 0.000000 5.358351 6.373703 3.930906 5.600902 5.602028 1.271084 6.993565 1.389559 4.595656 4.925447 3.215450 4.553631 2.485084 5.207041 0.000000 6.954490 5.214197 6.621828 4.063954 1.404157 5.418268 1.254397 7.074479 5.530484 4.998647 5.668071 3.712221 6.581676 2.456678 6.531399 0.000000 8.291454 6.465092 7.912256 4.852534 2.404111 6.042799 2.443497 7.981642 6.867254 6.209386 6.894952 4.786428 7.634535 3.779264 7.234750 1.490438 0.000000 6.742958 7.893986 5.026386 7.023554 6.811315 2.454349 8.065301 2.475694 6.049184 6.448300 4.594927 6.021620 3.853916 6.570741 1.523742 7.603581 8.147105 0.000000 9.445043 7.592426 8.944414 6.186895 3.702965 7.283297 2.894310 9.201878 8.016263 7.454773 8.054782 6.100113 8.900577 4.942529 8.433295 2.491598 1.419610 9.252744 0.000000 8.616471 6.806924 8.334995 4.698332 2.788115 5.778055 3.712985 7.899419 7.232063 6.402435 7.166378 4.877482 7.632251 4.278529 7.029338 2.549431 1.419419 7.870394 2.457343 0.000000 10.720838 8.821062 10.203163 7.168396 4.852182 8.147601 4.302187 10.209156 9.290581 8.650955 9.267244 7.228377 9.998642 6.202117 9.321972 3.794304 2.450666 10.019216 1.409504 2.832800 0.000000 10.000744 8.157594 9.674078 5.935475 4.197306 6.836942 4.889124 9.054374 8.624900 7.765267 8.507794 6.233939 8.890499 5.688561 8.075370 3.831985 2.449064 8.759483 2.828945 1.410774 2.451981 0.000000 10.972018 9.071445 10.533123 7.062541 5.050796 7.953815 5.127046 10.145189 9.561304 8.788249 9.469691 7.286904 9.996292 6.515669 9.164223 4.318069 2.828448 9.797084 2.446818 2.449573 1.415623 1.415276 0.000000 2.122811 2.523323 2.571270 4.199791 4.431084 4.977110 4.940854 4.657278 1.110120 2.165146 2.160472 2.981090 3.513746 2.952634 5.267045 5.186105 6.618256 6.665816 7.634643 7.193949 8.973990 8.603398 9.404088 0.000000 2.527178 2.118341 4.206052 2.565183 4.544038 4.425883 6.230943 4.316111 2.166353 1.110414 2.961414 2.156892 2.933886 3.499126 4.858373 5.840008 6.926130 6.359687 8.239342 6.922142 9.357048 8.224313 9.352165 3.066642 0.000000 3.418020 4.104660 2.125482 4.211925 3.942552 2.631403 4.895473 2.693962 2.197906 2.890126 1.106691 2.760098 2.173638 2.958807 2.910278 4.794475 5.966129 4.260382 7.099028 6.262010 8.288032 7.584309 8.502435 2.499786 3.431509 0.000000 4.141973 3.426634 4.242893 2.126812 2.686346 2.598445 4.630313 3.740125 2.934690 2.214955 2.796702 1.108137 2.987176 2.173972 3.548966 3.997088 4.908671 4.985894 6.267582 4.814007 7.309664 6.111925 7.245209 3.481996 2.496125 2.362757 0.000000 3.310638 4.200040 3.434216 3.856162 5.004878 2.585317 6.721089 2.103109 2.806560 2.765894 2.183023 2.987332 1.105034 4.201444 2.654890 6.253290 7.199941 4.095421 8.537672 7.043912 9.569743 8.267423 9.452314 3.817030 2.345221 2.553311 2.346193 0.000000 2.633441 4.736303 2.673995 5.281142 6.377493 3.846581 7.752145 2.116073 2.832133 3.503099 2.171169 4.286526 1.102530 5.305518 3.368348 7.519484 8.625519 4.567222 9.892652 8.639823 11.018254 9.911092 11.028697 3.815689 3.124220 3.079037 3.889444 1.793613 0.000000 4.442197 3.551142 3.954191 3.441086 2.122604 3.996059 2.669073 4.922049 2.986188 2.976579 3.075600 2.211941 4.246262 1.104144 4.798670 2.704687 4.087638 6.084905 5.125831 4.726898 6.430585 6.117779 6.852409 2.636461 3.944378 2.324323 2.505193 4.201038 5.090185 0.000000 4.610060 2.588703 5.101469 2.772517 2.127541 5.332139 2.734316 6.207389 3.366321 2.772690 4.150317 2.194818 5.222041 1.103548 6.211767 2.747075 4.121288 7.604162 5.120787 4.795509 6.427717 6.173107 6.876002 2.946814 3.785321 3.745881 3.103230 4.958150 5.886073 1.800399 0.000000 0.993103 3.756445 2.302604 5.633699 6.514888 5.694899 7.261976 4.383445 1.990443 3.266985 2.565874 4.564114 3.205552 5.082790 5.501358 7.425143 8.801292 6.775152 9.894237 9.208295 11.199451 10.600041 11.520030 2.349561 3.466932 3.575321 4.789936 3.824370 2.778747 4.795892 5.173670 0.000000 3.785741 0.994761 5.627058 2.209451 4.069728 6.047893 5.403150 6.411406 3.259689 1.979652 4.533290 2.510543 5.071025 3.123385 6.758922 5.133209 6.236626 8.275558 7.386987 6.456159 8.533001 7.744613 8.691478 3.443137 2.370085 4.713117 3.527042 4.555264 5.343707 3.945123 2.724262 4.680167 0.000000 4.767976 6.673266 3.352770 6.630172 7.077315 3.223824 8.338409 1.020557 4.564418 5.288554 3.213409 5.522599 2.168218 6.310480 2.090578 8.060587 8.974241 2.614737 10.172729 8.894467 11.175534 10.027441 11.111935 5.333202 5.061158 3.555804 4.741677 2.897606 2.352262 5.846823 7.137781 4.663594 7.235583 0.000000 3.677251 5.649658 0.989822 6.402767 6.253961 4.057273 6.797220 2.686211 3.258812 4.574308 2.027847 4.981501 2.677770 5.175700 3.515642 6.942092 8.144583 4.381251 9.148897 8.523352 10.355766 9.807864 10.655470 3.468175 4.916955 2.371574 4.615531 3.703960 2.964103 4.390190 5.758002 3.207094 6.461274 2.873299 0.000000 5.648671 3.545480 6.420904 0.991649 2.221676 4.764253 4.393032 6.164144 4.562209 3.238781 5.026305 2.014703 5.307441 2.523668 5.872287 3.480133 4.044970 7.205507 5.386702 3.778306 6.281685 4.975955 6.110954 4.844545 3.517611 4.623181 2.462920 4.502446 6.042146 3.538688 2.898529 6.471762 2.995385 7.152170 6.931227 0.000000 7.267843 8.271947 5.289539 7.361313 6.725080 2.756324 7.733858 3.218089 6.426612 6.872515 4.952163 6.298880 4.521661 6.601886 2.155756 7.332014 7.804464 1.103340 8.794763 7.604538 9.523315 8.436506 9.361933 6.888193 6.942321 4.417151 5.288868 4.805839 5.328967 6.009970 7.646403 7.253182 8.665674 3.435343 4.574783 7.435631 0.000000 7.411588 8.370334 5.963214 7.199473 7.127120 2.782000 8.572209 3.187133 6.724750 6.915936 5.362898 6.384748 4.455937 7.047072 2.153357 7.969127 8.356123 1.103868 9.491845 7.893946 10.140874 8.664755 9.765535 7.416163 6.712720 5.022785 5.296243 4.460419 5.148640 6.696743 8.110722 7.547269 8.641538 3.337346 5.392833 7.318465 1.774950 0.000000 6.877358 8.395047 5.056588 7.795451 7.714707 3.370068 8.890859 2.591984 6.380360 6.954450 4.890285 6.739000 4.067186 7.326575 2.210358 8.516392 9.145855 1.103752 10.240205 8.927776 11.049484 9.846290 10.871151 7.015864 6.814855 4.751947 5.755862 4.503373 4.556294 6.783646 8.310583 6.785977 8.855977 2.286860 4.314678 8.071560 1.795994 1.795061 0.000000 9.423833 7.623276 8.863082 6.592293 4.037424 7.708429 2.554192 9.461929 8.012350 7.592351 8.113426 6.367545 9.116005 5.038673 8.790983 2.662448 2.168712 9.639405 1.095057 3.440116 2.188951 3.923751 3.448369 7.488985 8.476194 7.179557 6.632690 8.859431 10.073616 5.096339 5.065438 9.800694 7.511137 10.410700 9.092546 5.892141 9.145790 9.989224 10.570488 0.000000 7.917136 6.198514 7.757018 3.878886 2.435136 4.979933 4.021158 7.096112 6.582433 5.669054 6.492342 4.127177 6.802725 3.839098 6.249341 2.772520 2.177073 7.154373 3.444950 1.093538 3.926216 2.181460 3.444399 6.692346 6.069671 5.653230 3.963475 6.131074 7.792337 4.379440 4.489207 8.556587 5.825838 8.093868 7.958442 2.975657 7.014880 7.125841 8.209278 4.335440 0.000000 11.618528 9.710675 11.037030 8.187001 5.826655 9.135112 4.964642 11.167459 10.187418 9.604186 10.175838 8.219741 10.973546 7.111519 10.281241 4.664716 3.443030 10.934224 2.173905 3.928016 1.095216 3.444640 2.181114 9.796931 10.353410 9.187204 8.333026 10.588507 11.991488 7.281249 7.260335 12.060748 9.442544 12.120568 11.177581 7.314564 10.378343 11.082032 11.949503 2.525300 5.021425 0.000000 10.418234 8.622656 10.156323 6.196311 4.842198 6.970672 5.850105 9.231997 9.090693 8.152930 8.921771 6.620535 9.125868 6.305084 8.197817 4.719723 3.441499 8.806238 3.924234 2.174146 3.444303 1.095305 2.180142 9.189030 8.478756 8.036318 6.397507 8.420741 10.133530 6.786544 6.858837 11.058723 8.150960 10.183278 10.262594 5.239432 8.546063 8.574637 9.906742 5.019024 2.512901 4.349461 0.000000 12.028490 10.112845 11.574896 8.023146 6.119789 8.827571 6.201588 11.064319 10.623638 9.823950 10.502297 8.311958 10.970650 7.593748 10.027115 5.413766 3.924221 10.571561 3.439184 3.441253 2.180839 2.180152 1.095774 10.489404 10.346641 9.529401 8.233478 10.400570 12.009450 7.935616 7.956882 12.586183 9.696776 12.017128 11.667561 7.054287 10.114907 10.467263 11.656202 4.356622 4.349697 2.512357 2.510351 0.000000 C15H21NO7 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 0 306.1629999999998 AuxInfo=1/0/N:18,23,21,22,19,20,13,14,15,17,11,12,9,10,16,8,6,3,4,1,2,7,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,15.3,17.1,22.1/rA:44OOOOOO1O1NCCCCCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s8s11;s5s12;s6s8;s5s7;s16;s15;s17;s17;s19;s20;s21s22;s9;s10;s11;s12;s13;s13;s14;s14;s1;s2;s8;s3;s4;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3495120 0.1203323 0.1019061 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= 16290 NPrTT= 83167 LenC2= 13405 LenP2D= 41095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.05D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1163.61298710262 -1163.43100582895 0.181981273666 -1163.90411337519 -0.473107546232 -1163.97635287429 -0.072239499109 -1164.08290939900 -0.106556524710 -1164.08932276587 -0.006413366862 -1164.09100099375 -0.001678227881 -1164.09127396581 -0.000272972059 -1164.09129963341 -0.000025667603 -1164.09139230626 -0.000092672849 -1164.09139218399 0.000000122266 -1164.09139273463 -0.000000550639 -1164.09139295251 -0.000000217879 -1164.09139299154 -0.000000039034 -1164.09139299752 -0.000000005976 -1164.09139299770 -0.000000000178 -1164.09139299773 -0.000000000033 -1164.09139299774 -0.000000000004 -1164.09139300 18 1.158690104286e+03 -6.664097834037e+03 2.371894697255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448849. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 3.58D+02 9.11D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.21D+02 1.72D+00. 132 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 3.92D-01 5.92D-02. 132 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.09D-04 8.17D-04. 93 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.96D-08 1.32D-05. 5 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.07D-12 9.13D-08. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 8.06D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 629 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.269 24.289 172.575 -5.114 -16.374 161.425 399.162 50.166 270.277 -10.536 -57.071 322.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4318.900S 2018-04-20T19:39:58.000+02:00 -18.81334 -18.77715 -18.76612 -18.76308 -18.75122 -18.74733 -18.74573 -14.04825 -10.03347 -10.01867 -9.96409 -9.95815 -9.95696 -9.95528 -9.95352 -9.94724 -9.93372 -9.92395 -9.92268 -9.92065 -9.92063 -9.92010 -9.91796 -1.01177 -0.96205 -0.95029 -0.94534 -0.93055 -0.91972 -0.90681 -0.85868 -0.79270 -0.73241 -0.71452 -0.70080 -0.68946 -0.68033 -0.65066 -0.61675 -0.58704 -0.56814 -0.55784 -0.54932 -0.51826 -0.50289 -0.48945 -0.48675 -0.47923 -0.46249 -0.45387 -0.45254 -0.44200 -0.43504 -0.42805 -0.41773 -0.41537 -0.40526 -0.39997 -0.39510 -0.38760 -0.38628 -0.38320 -0.36504 -0.36275 -0.35961 -0.35482 -0.35064 -0.34493 -0.33005 -0.32906 -0.32784 -0.32054 -0.30958 -0.30136 -0.29390 -0.28065 -0.26985 -0.26452 -0.25132 -0.24191 -0.24035 -0.23384 -0.23279 -0.22883 -0.21809 -0.21601 -0.20602 -0.09095 -0.05051 -0.04019 -0.00245 0.01415 0.02396 0.03719 0.05866 0.07209 0.07674 0.08193 0.09021 0.09346 0.09795 0.10177 0.10659 0.11676 0.11878 0.12134 0.12429 0.12665 0.13222 0.13572 0.13787 0.14875 0.15114 0.15654 0.15740 0.16749 0.17333 0.17673 0.18219 0.19093 0.19424 0.20207 0.20356 0.21476 0.22137 0.23003 0.23605 0.23876 0.24661 0.25264 0.25369 0.25777 0.26274 0.27353 0.27744 0.28084 0.28479 0.30375 0.30613 0.31822 0.32356 0.33181 0.33560 0.33674 0.34384 0.34800 0.35458 0.36401 0.36928 0.37572 0.38110 0.38388 0.38604 0.39205 0.39352 0.39765 0.40237 0.41071 0.41818 0.42013 0.43484 0.43721 0.45413 0.45590 0.46347 0.47574 0.48271 0.48620 0.49372 0.49923 0.51318 0.52723 0.53243 0.55203 0.56436 0.58224 0.58341 0.59961 0.60375 0.61656 0.62886 0.65065 0.65338 0.65809 0.67556 0.68392 0.69844 0.71076 0.71749 0.73121 0.74878 0.76071 0.77044 0.78082 0.78470 0.80017 0.81432 0.83066 0.83661 0.84270 0.85452 0.86123 0.88106 0.88866 0.90084 0.91176 0.91335 0.92770 0.93256 0.94702 0.94989 0.95548 0.96405 0.99141 0.99891 1.00719 1.01893 1.02730 1.03747 1.04548 1.06654 1.09353 1.11262 1.11524 1.12728 1.13255 1.14432 1.15432 1.17425 1.18347 1.18683 1.23408 1.24519 1.26347 1.27070 1.29176 1.30519 1.33076 1.37970 1.43629 1.47472 1.48255 1.65875 1.66719 1.68871 1.70071 1.76518 1.77416 1.81267 22.26947 22.37636 22.43700 22.47253 22.50559 22.54116 22.57428 22.58533 22.59535 22.61287 22.61991 22.64857 22.66058 22.66808 22.76189 31.45355 41.48588 41.50193 41.51134 41.53904 41.54986 41.55530 41.57510 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.446829 -0.443496 -0.470697 -0.483728 -0.320752 -0.276575 -0.245684 -0.379265 -0.105208 -0.122497 -0.116748 -0.179199 -0.440668 -0.296393 0.260565 0.206485 0.222414 -0.772906 -0.340091 -0.334822 -0.219786 -0.218110 -0.221242 0.259095 0.253120 0.249069 0.275668 0.251750 0.260838 0.234873 0.264411 0.357364 0.358604 0.307527 0.346084 0.365582 0.257575 0.258321 0.212457 0.270487 0.260673 0.234862 0.233085 0.233786 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 O O O O O N C C C C C C C C C C C C C C C -0.089465 -0.084892 -0.124613 -0.118146 -0.320752 -0.276575 -0.245684 -0.071738 0.153887 0.130622 0.132322 0.096469 0.071920 0.202891 0.260565 0.206485 0.222414 -0.044553 -0.069604 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