Gaussian 09 GINC-KIMIK2075 CBGUSER 000265206 EM64L-G09RevD.01 5-Mar-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 350.2832999999997 0 1 AuxInfo=1/0/N:25,26,22,17,18,14,15,23,24,12,20,21,13,9,19,11,8,16,10,7,6,4,5,3,2,1/E:(4,5)(6,7)(8,9)(11,12)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:45SOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s2;s1;;s7s8;s3s7;s8;s8;s10s12;s11;s11;s6;s14;s15;;s16;s16;s17s18;s19s20;s19s21;s19;s3;s9;s12;s13;s14;s15;s6;s17;s18;s20;s21;s23;s24;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24050.inp" -scrdir="/scratch/" chk=000265206.chk nprocshared=4 mem=3GB #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 000265206 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 3 3 6 6 7 7 8 8 8 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 24 25 25 25 26 26 26 2 4 5 7 6 10 26 16 32 9 10 9 11 12 27 13 14 15 13 28 29 17 30 18 31 20 21 22 33 22 34 23 24 25 23 35 24 36 39 37 38 40 41 42 43 44 45 1.7317 1.4327 1.4461 1.7173 1.4217 1.3623 1.4515 1.4546 1.0317 1.4015 1.4055 1.3985 1.4773 1.4112 1.0995 1.4086 1.4042 1.4042 1.3897 1.0932 1.0851 1.3971 1.0883 1.3971 1.089 1.405 1.4064 1.3986 1.089 1.3987 1.0892 1.4032 1.4061 1.4942 1.396 1.088 1.3927 1.0996 1.0882 1.0881 1.089 1.1 1.0973 1.0992 1.0934 1.0929 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 10 2 2 16 1 1 9 9 9 11 7 7 8 3 3 7 8 8 14 8 8 13 10 10 12 11 11 17 11 11 18 6 6 20 14 14 22 15 15 22 23 23 24 16 16 23 16 16 24 17 17 18 19 19 20 19 19 21 19 19 19 40 40 41 3 3 3 43 43 44 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 4 5 7 5 7 7 6 26 16 32 32 9 10 10 11 12 12 8 27 27 7 13 13 14 15 15 13 28 28 12 29 29 17 30 30 18 31 31 20 21 21 22 33 33 22 34 34 24 25 25 23 35 35 24 36 36 18 39 39 20 37 37 21 38 38 40 41 42 41 42 42 43 44 45 44 45 45 109.2998 106.4998 95.6925 120.5134 112.9711 108.8094 107.5784 118.8945 109.0179 102.6361 111.5603 119.8291 121.5496 118.6213 120.4124 119.5704 120.0172 120.6581 119.4423 119.8967 112.6497 125.6658 121.6843 120.1349 120.0908 119.7743 120.9858 119.2462 119.7673 118.4791 121.1287 120.3918 119.9456 119.9989 120.0519 119.9411 120.0027 120.0556 120.8112 118.7247 120.2378 120.2254 119.8294 119.9449 120.2306 119.8032 119.9662 119.4676 120.7077 119.8244 119.7121 120.6443 119.6424 119.5817 119.747 120.6678 119.8829 120.062 120.055 120.4021 120.07 119.5275 120.5916 119.8968 119.5105 110.9822 112.8506 111.4029 107.0627 107.1778 107.0678 110.3626 110.2484 101.0527 112.5508 110.7754 111.2797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 2 2 4 4 5 5 1 1 26 26 10 10 10 2 2 32 32 1 1 10 10 1 1 9 9 11 11 12 12 9 9 12 12 9 9 11 11 3 3 7 7 8 8 15 15 8 8 14 14 8 8 28 28 11 11 30 30 11 11 31 31 6 6 21 21 6 6 20 20 14 14 33 33 15 15 34 34 24 24 25 25 23 23 25 25 23 23 23 24 24 24 16 16 35 35 16 16 36 36 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 7 7 7 7 7 7 6 6 10 10 26 26 26 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 23 23 23 23 24 24 24 24 6 6 6 9 10 9 10 9 10 16 32 7 13 43 44 45 20 21 20 21 8 27 8 27 3 13 3 13 7 27 7 27 14 15 14 15 13 28 13 28 12 29 12 29 17 30 17 30 18 31 18 31 10 29 10 29 22 33 22 33 22 34 22 34 23 35 23 35 24 36 24 36 18 39 18 39 17 39 17 39 20 37 20 37 21 38 21 38 40 41 42 40 41 42 19 37 19 37 19 38 19 38 61.6058 -70.0617 178.3792 99.2875 -80.7519 -146.946 33.0146 -10.3139 169.6467 117.7269 -123.8736 -177.9808 2.1431 60.5089 -64.4455 177.767 116.7692 -68.683 4.1263 178.6741 179.6846 0.2972 -0.2771 -179.6645 0.5486 -179.5698 -179.4904 0.3913 179.9518 -0.6636 0.0439 179.4286 122.8639 -57.1648 -57.2287 122.7427 0.088 179.7827 -179.8202 -0.1256 179.6021 -0.1638 -0.2635 179.9706 179.9412 -0.7492 -0.0303 179.2794 -179.8958 -0.1656 0.0757 179.8059 0.0195 179.7873 -179.6735 0.0942 -0.0494 179.7663 -179.3586 0.4571 -0.0418 179.9954 -179.7719 0.2654 173.4815 -6.1093 -0.984 179.4251 -174.1283 5.202 0.4517 179.7819 0.0835 179.9577 -179.732 0.1422 -0.0377 -179.9119 179.925 0.0508 -0.3171 179.913 179.8931 0.1233 -0.2212 -179.8272 179.5704 -0.0356 115.3016 -4.8726 -125.3541 -64.4874 175.3384 54.857 0.9155 -179.3134 -179.4895 0.2816 0.1521 179.7597 -179.1718 0.4358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 270 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 15862 LenP2D= 47745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.76D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00139 0.00327 0.00472 0.00611 0.00665 0.00944 0.01369 0.01556 0.01593 0.01744 0.01776 0.01812 0.01850 0.01916 0.02012 0.02047 0.02062 0.02072 0.02080 0.02083 0.02089 0.02094 0.02102 0.02105 0.02109 0.02112 0.02116 0.02118 0.02119 0.02137 0.02142 0.02150 0.02216 0.02258 0.02482 0.02656 0.03705 0.07076 0.07311 0.08161 0.09726 0.10107 0.10670 0.12213 0.15067 0.15073 0.15674 0.15939 0.15966 0.15991 0.15996 0.15999 0.16002 0.16007 0.16015 0.16029 0.16035 0.16044 0.16057 0.16167 0.16267 0.16729 0.17551 0.19338 0.21148 0.21928 0.22015 0.22111 0.22954 0.23044 0.23321 0.23618 0.23949 0.24529 0.25024 0.25095 0.25533 0.25995 0.26991 0.27494 0.30951 0.33133 0.33590 0.33646 0.33727 0.33795 0.33853 0.33990 0.34347 0.34461 0.34470 0.34840 0.34914 0.34926 0.34932 0.35006 0.35024 0.35031 0.35065 0.35505 0.35952 0.37081 0.38436 0.39615 0.41125 0.41524 0.41619 0.41738 0.41812 0.41952 0.43675 0.44613 0.44976 0.45169 0.45231 0.45578 0.45619 0.45900 0.46239 0.46503 0.46830 0.49133 0.52099 0.55435 0.59297 0.74743 1.06121 4.62441 RFO step: Lambda=-7.59289724D-08. 1 2 3 0.00156529 0.00000133 0.00000000 0.00000083 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 8.99056 3.47337 3.13319 3.56097 2.43292 2.63481 2.77056 2.71297 3.22125 2.63673 2.67236 2.68701 2.81565 2.68495 2.07472 2.67831 2.68897 2.68885 2.66505 2.07047 2.06734 2.66633 2.07115 2.66612 2.07073 2.69080 2.69762 2.67250 2.07101 2.67267 2.07084 2.68301 2.70407 2.86066 2.66243 2.07945 2.64326 2.06931 2.07040 2.06983 2.07222 2.08990 2.08285 2.09217 2.09058 2.09219 2.07717 0.69417 1.70510 2.31186 1.86106 1.62226 1.78866 0.61538 2.05720 2.04143 2.05666 2.17030 2.05056 2.09394 2.13858 2.11522 2.04791 2.12005 2.09883 2.04638 2.13769 2.03363 2.19258 2.05688 2.11287 2.11048 2.05983 2.13404 2.08255 2.06598 2.09010 2.10613 2.08689 2.11261 2.08893 2.08107 2.11165 2.08753 2.08371 2.03065 2.14018 2.11236 2.09954 2.08876 2.09481 2.10059 2.08776 2.09480 2.07414 2.11395 2.09507 2.07251 2.10913 2.10130 2.07845 2.07484 2.12989 2.08214 2.10039 2.10065 2.11632 2.08647 2.08039 2.11254 2.07746 2.09319 1.94095 1.95136 1.93393 1.88891 1.86310 1.88220 1.93520 1.94030 1.83261 1.91981 1.91738 1.91685 1.74379 -0.12030 1.88314 -1.83662 1.28972 -1.74752 1.37882 0.13314 -3.02371 2.86892 -0.44849 -3.04999 0.10668 1.01576 -1.12573 3.08560 -3.09167 0.04972 0.23837 -2.90342 3.12124 0.00491 -0.00468 -3.12100 0.03815 -3.11730 -3.11949 0.00824 -3.14060 -0.02564 -0.00275 3.11221 2.61302 -0.53015 -0.52467 2.61534 0.00657 3.10988 -3.13877 -0.03546 3.12200 -0.00651 -0.00433 -3.13285 3.13499 -0.04330 -0.00507 3.09983 -3.13796 -0.02238 0.00210 3.11768 -0.00302 3.12565 -3.10668 0.02198 0.00362 3.13258 -3.10143 0.02752 0.00233 3.13494 -3.11331 0.01930 3.13776 0.01987 -0.00364 -3.12153 3.13762 -0.00109 -0.00418 3.14030 0.00090 3.13953 -3.12801 0.01062 -0.00385 3.14071 -3.13642 0.00814 -0.00951 3.13355 3.12513 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0.00015 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00003 0.00273 0.00179 0.00079 0.00142 0.00142 0.00012 0.00011 0.00004 0.00003 0.00028 0.00071 0.00038 0.00037 -0.00024 -0.00025 -0.00025 -0.00074 -0.00074 -0.00105 -0.00105 -0.00003 -0.00001 -0.00002 -0.00001 0.00007 0.00007 0.00006 0.00007 -0.00001 -0.00002 -0.00004 -0.00005 -0.00047 -0.00054 -0.00044 -0.00050 0.00005 0.00007 0.00002 0.00004 -0.00004 0.00001 -0.00005 0.00000 -0.00005 -0.00004 0.00001 0.00002 0.00006 0.00007 0.00000 0.00001 -0.00001 -0.00006 -0.00002 -0.00008 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00013 0.00006 -0.00013 0.00003 0.00004 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00012 0.00013 0.00044 0.00045 -0.00002 -0.00004 -0.00034 -0.00035 -0.00519 -0.00491 -0.00520 -0.00487 -0.00459 -0.00488 -0.00014 -0.00015 0.00005 0.00004 -0.00005 -0.00004 -0.00006 -0.00005 -0.00029 0.00002 0.00002 -0.00008 -0.00001 -0.00001 0.00001 0.00003 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0.00013 0.00000 0.00003 0.00001 0.00004 -0.00003 -0.00003 0.00035 0.00042 -0.00021 -0.00020 -0.00021 0.00007 0.00007 0.00007 0.00007 -0.00004 -0.00002 -0.00007 -0.00005 0.00005 -0.00001 0.00008 0.00002 -0.00008 -0.00010 0.00009 0.00007 -0.00001 0.00018 -0.00019 0.00001 -0.00006 -0.00010 0.00011 0.00007 -0.00006 -0.00007 0.00001 0.00000 0.00009 0.00006 -0.00010 -0.00013 -0.00008 -0.00008 0.00011 0.00011 0.00001 0.00002 0.00005 0.00005 0.00002 0.00001 0.00005 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00004 0.00021 0.00004 0.00022 0.00000 -0.00002 0.00000 -0.00003 0.00006 -0.00002 0.00007 -0.00001 -0.00005 0.00003 -0.00007 0.00002 -0.00003 -0.00006 -0.00016 -0.00019 0.00007 0.00010 0.00020 0.00023 0.00257 0.00245 0.00257 0.00244 0.00232 0.00244 -0.00002 0.00001 -0.00020 -0.00017 -0.00005 -0.00009 -0.00003 -0.00006 0.00010 0.00075 -0.00014 0.00002 -0.00003 0.00010 -0.00002 0.00004 -0.00097 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00064 -0.00081 -0.00054 -0.00007 -0.00003 0.00007 -0.00004 -0.00011 -0.00008 -0.00056 0.00070 -0.00008 0.00017 -0.00009 -0.00008 0.00005 0.00003 0.00002 0.00007 -0.00009 0.00005 -0.00014 0.00009 0.00003 -0.00007 0.00004 -0.00005 -0.00001 0.00007 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00010 0.00000 0.00008 -0.00007 0.00001 0.00008 -0.00001 0.00004 0.00004 -0.00001 -0.00002 -0.00004 0.00259 0.00157 0.00050 0.00152 0.00154 0.00012 0.00014 0.00005 0.00007 0.00026 0.00068 0.00072 0.00079 -0.00045 -0.00046 -0.00046 -0.00067 -0.00068 -0.00098 -0.00098 -0.00007 -0.00003 -0.00010 -0.00006 0.00012 0.00006 0.00014 0.00009 -0.00008 -0.00012 0.00006 0.00002 -0.00049 -0.00035 -0.00063 -0.00050 -0.00001 -0.00003 0.00013 0.00011 -0.00010 -0.00006 -0.00004 0.00001 0.00004 0.00002 -0.00009 -0.00011 -0.00002 -0.00001 0.00011 0.00012 0.00000 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00005 -0.00003 0.00010 0.00009 0.00010 0.00009 0.00003 0.00001 0.00003 0.00001 0.00007 -0.00001 0.00007 0.00000 -0.00005 0.00002 -0.00007 0.00000 0.00009 0.00007 0.00028 0.00026 0.00005 0.00007 -0.00014 -0.00012 -0.00262 -0.00246 -0.00262 -0.00243 -0.00227 -0.00243 -0.00016 -0.00014 -0.00015 -0.00013 -0.00010 -0.00012 -0.00009 -0.00011 8.99066 3.47412 3.13306 3.56099 2.43288 2.63492 2.77053 2.71300 3.22028 2.63675 2.67236 2.68700 2.81568 2.68494 2.07472 2.67828 2.68897 2.68884 2.66507 2.07047 2.06734 2.66634 2.07115 2.66613 2.07074 2.69081 2.69762 2.67250 2.07101 2.67267 2.07084 2.68302 2.70407 2.86067 2.66243 2.07947 2.64326 2.06931 2.07040 2.06983 2.07222 2.08993 2.08285 2.09215 2.09058 2.09219 2.07718 0.69353 1.70429 2.31132 1.86099 1.62223 1.78873 0.61534 2.05709 2.04134 2.05611 2.17100 2.05048 2.09411 2.13849 2.11514 2.04796 2.12007 2.09885 2.04645 2.13759 2.03368 2.19244 2.05697 2.11291 2.11041 2.05986 2.13399 2.08254 2.06605 2.09008 2.10611 2.08692 2.11259 2.08889 2.08113 2.11163 2.08749 2.08377 2.03062 2.14021 2.11235 2.09954 2.08878 2.09480 2.10057 2.08778 2.09480 2.07414 2.11394 2.09508 2.07252 2.10906 2.10136 2.07845 2.07487 2.12987 2.08216 2.10037 2.10064 2.11632 2.08645 2.08041 2.11254 2.07747 2.09318 1.94085 1.95136 1.93401 1.88884 1.86311 1.88228 1.93519 1.94033 1.83265 1.91980 1.91735 1.91681 1.74637 -0.11873 1.88364 -1.83510 1.29126 -1.74740 1.37896 0.13319 -3.02364 2.86918 -0.44781 -3.04927 0.10746 1.01531 -1.12619 3.08515 -3.09235 0.04905 0.23739 -2.90440 3.12117 0.00489 -0.00478 -3.12106 0.03827 -3.11724 -3.11935 0.00832 -3.14068 -0.02576 -0.00269 3.11223 2.61254 -0.53050 -0.52531 2.61484 0.00656 3.10985 -3.13865 -0.03535 3.12190 -0.00657 -0.00437 -3.13284 3.13503 -0.04327 -0.00516 3.09972 -3.13799 -0.02239 0.00221 3.11780 -0.00301 3.12560 -3.10665 0.02196 0.00363 3.13258 -3.10141 0.02754 0.00230 3.13492 -3.11335 0.01927 3.13786 0.01996 -0.00354 -3.12144 3.13766 -0.00107 -0.00414 3.14031 0.00097 3.13952 -3.12794 0.01062 -0.00390 3.14073 -3.13649 0.00814 -0.00942 3.13362 3.12541 -0.01474 0.00146 -3.13989 -3.13344 0.00840 2.22337 0.10987 -1.99052 -0.92507 -3.03857 1.14422 0.01038 -3.13265 3.12840 -0.01464 0.00516 -3.13668 -3.13939 0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000014 0.008923 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069092e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 3 3 6 6 7 7 8 8 8 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 24 25 25 25 26 26 26 2 4 5 7 6 10 26 16 32 9 10 9 11 12 27 13 14 15 13 28 29 17 30 18 31 20 21 22 33 22 34 23 24 25 23 35 24 36 39 37 38 40 41 42 43 44 45 4.7576 1.838 1.658 1.8844 1.2874 1.3943 1.4661 1.4356 1.7046 1.3953 1.4142 1.4219 1.49 1.4208 1.0979 1.4173 1.4229 1.4229 1.4103 1.0956 1.094 1.411 1.096 1.4109 1.0958 1.4239 1.4275 1.4142 1.0959 1.4143 1.0958 1.4198 1.4309 1.5138 1.4089 1.1004 1.3988 1.095 1.0956 1.0953 1.0966 1.1059 1.1022 1.1071 1.1063 1.1071 1.0992 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 10 2 2 16 1 1 9 9 9 11 7 7 8 3 3 7 8 8 14 8 8 13 10 10 12 11 11 17 11 11 18 6 6 20 14 14 22 15 15 22 23 23 24 16 16 23 16 16 24 17 17 18 19 19 20 19 19 21 19 19 19 40 40 41 3 3 3 43 43 44 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 4 5 7 5 7 7 6 26 16 32 32 9 10 10 11 12 12 8 27 27 7 13 13 14 15 15 13 28 28 12 29 29 17 30 30 18 31 31 20 21 21 22 33 33 22 34 34 24 25 25 23 35 35 24 36 36 18 39 39 20 37 37 21 38 38 40 41 42 41 42 42 43 44 45 44 45 45 39.7732 97.6951 132.4596 106.6309 92.9488 102.4826 35.2587 117.8689 116.9652 117.8382 124.3491 117.4883 119.974 122.5316 121.1932 117.3366 121.4698 120.2541 117.2488 122.4805 116.5185 125.6258 117.8504 121.0588 120.9218 118.0193 122.2715 119.3214 118.372 119.7537 120.6722 119.5699 121.0438 119.6868 119.2366 120.9886 119.6067 119.3881 116.3476 122.6232 121.0291 120.295 119.6773 120.0238 120.3547 119.6199 120.0234 118.8394 121.1207 120.0387 118.7464 120.8442 120.3954 119.0863 118.8795 122.034 119.2978 120.3435 120.3584 121.2563 119.5458 119.1978 121.0394 119.0298 119.9308 111.2082 111.8047 110.8059 108.2265 106.7477 107.8423 110.8787 111.1708 105.0009 109.9968 109.8576 109.8272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 2 2 4 4 5 5 1 1 26 26 10 10 10 2 2 32 32 1 1 10 10 1 1 9 9 11 11 12 12 9 9 12 12 9 9 11 11 3 3 7 7 8 8 15 15 8 8 14 14 8 8 28 28 11 11 30 30 11 11 31 31 6 6 21 21 6 6 20 20 14 14 33 33 15 15 34 34 24 24 25 25 23 23 25 25 23 23 23 24 24 24 16 16 35 35 16 16 36 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 2 2 2 7 7 7 7 7 7 6 6 10 10 26 26 26 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 23 23 23 23 24 24 24 6 6 6 9 10 9 10 9 10 16 32 7 13 43 44 45 20 21 20 21 8 27 8 27 3 13 3 13 7 27 7 27 14 15 14 15 13 28 13 28 12 29 12 29 17 30 17 30 18 31 18 31 10 29 10 29 22 33 22 33 22 34 22 34 23 35 23 35 24 36 24 36 18 39 18 39 17 39 17 39 20 37 20 37 21 38 21 38 40 41 42 40 41 42 19 37 19 37 19 38 19 99.9116 -6.8929 107.8959 -105.2306 73.8953 -100.1256 79.0003 7.6282 -173.2459 164.3771 -25.6966 -174.7517 6.1121 58.1985 -64.4998 176.7921 -177.1398 2.8489 13.6578 -166.3535 178.8337 0.2816 -0.2682 -178.8203 2.1859 -178.6082 -178.7339 0.472 -179.9431 -1.469 -0.1574 178.3166 149.7151 -30.3752 -30.0616 149.848 0.3764 178.1832 -179.8385 -2.0317 178.8777 -0.3731 -0.2482 -179.499 179.6219 -2.4807 -0.2903 177.6071 -179.7921 -1.2823 0.1202 178.63 -0.1727 179.0864 -177.9995 1.2596 0.2075 179.4833 -177.6991 1.5767 0.1336 179.6189 -178.3794 1.106 179.7804 1.1384 -0.2085 -178.8505 179.7726 -0.0624 -0.2392 179.9258 0.0516 179.8817 -179.2217 0.6084 -0.2203 179.9496 -179.7036 0.4663 -0.5447 179.5393 179.0567 -0.8593 0.081 -179.9061 -179.5249 0.4881 127.5401 6.4362 -113.8984 -52.8632 -173.9671 65.6983 0.6043 -179.4794 179.2526 -0.8312 0.3015 -179.7115 -179.8689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.2832999999997 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9.313911 10.832451 9.561881 10.353318 11.367936 11.729438 11.530863 12.381208 11.095051 3.434990 13.070697 11.856177 2.184702 3.937978 2.165549 12.830548 3.444187 1.096572 2.743494 11.482322 8.862724 12.736399 12.398198 12.732812 10.455132 6.193495 13.909443 11.826320 5.038281 2.526816 4.349897 0.000000 8.940545 12.479229 9.705416 9.403397 8.236018 11.359372 7.669465 5.443750 6.299652 8.316131 3.953784 6.302182 7.694067 3.444069 3.444659 11.310344 2.183093 2.183333 11.604954 10.226150 12.441015 1.095608 10.405560 12.562106 12.042283 10.562291 6.105686 6.051204 8.411047 4.341154 4.342843 10.151573 2.516091 2.516368 9.407024 13.289457 9.734020 13.509823 0.000000 8.376303 6.875898 11.247288 8.243122 7.278695 6.273164 9.873042 11.128906 9.868018 11.110060 11.432470 12.233425 12.241129 12.531023 10.832598 4.856061 13.030298 11.403010 2.173920 4.535148 4.163270 12.505907 3.328316 2.823688 1.105930 12.591531 8.970058 13.220558 13.219250 13.094065 10.081021 7.469768 13.939205 11.125236 5.455997 4.927450 3.596365 2.712338 13.060354 0.000000 7.684325 7.139018 10.640229 7.711592 6.357098 6.266990 8.973524 9.930918 8.753462 10.300386 10.067963 11.137425 11.317046 11.145057 9.351080 4.869080 11.535561 9.809672 2.178511 4.072995 4.639141 10.916055 2.666881 3.474182 1.102194 12.046772 7.769699 12.072368 12.348736 11.792201 8.619902 7.114819 12.448598 9.465870 4.763520 5.617803 2.415976 3.813144 11.415247 1.788973 0.000000 8.387572 6.904729 11.202219 8.021934 7.248619 6.253969 9.662861 10.648032 9.501971 10.916595 10.816807 11.789781 11.925587 11.777763 10.251535 4.841617 12.183365 10.711330 2.169776 4.465537 4.212767 11.684754 3.246803 2.903852 1.107130 12.537700 8.585245 12.713633 12.918248 12.323810 9.640477 7.331366 13.015333 10.472782 5.364819 5.006236 3.472260 2.867432 12.179698 1.776080 1.785595 0.000000 4.945367 7.263931 2.128251 4.705002 6.465080 7.035300 4.048375 5.202195 5.097882 2.748769 6.608013 4.232485 2.893408 7.087657 7.724258 8.283239 8.492537 9.030615 10.825106 8.399013 9.532956 9.378379 9.736267 10.710966 12.240559 1.106285 6.063436 4.764727 2.444144 6.520065 7.700710 5.510882 9.007615 9.895780 7.600730 9.642849 10.034979 11.672761 10.452903 12.912186 12.352743 12.720955 0.000000 5.057888 8.159747 2.132529 5.451251 6.532182 7.802459 4.134068 5.267708 5.185075 2.797914 6.675237 4.266377 2.906365 7.292514 7.661515 8.962959 8.674020 8.986979 11.367443 8.909443 10.278290 9.444661 10.188692 11.385473 12.732225 1.107138 6.169967 4.765489 2.385004 6.859044 7.527277 6.259031 9.267152 9.780823 8.013258 10.484005 10.367317 12.389141 10.518903 13.354452 12.735475 13.332004 1.813095 0.000000 4.750565 6.867945 2.047427 4.788799 6.388429 6.734877 4.432387 6.153434 5.724314 3.321320 7.633826 5.381616 3.980558 8.349082 8.552762 8.021671 9.756768 9.931555 10.623252 8.227188 9.228391 10.481050 9.584578 10.440403 12.062317 1.099190 6.565099 6.061565 3.710561 7.936485 8.309997 5.387500 10.389161 10.679427 7.480944 9.284848 9.940733 11.377294 11.573909 12.604448 12.207969 12.658839 1.805051 1.805414 0.000000 0.2255750 0.0879941 0.0668049 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= 288 288 288 288 288 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 15010 LenP2D= 44605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.83D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 280 280 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1524.71113035834 -1524.65993226501 0.051198093332 -1525.08772765950 -0.427795394484 -1524.34061762231 0.747110037189 -1525.33500400164 -0.994386379333 -1525.37763000718 -0.042626005545 -1525.39452192910 -0.016891921917 -1525.39689376688 -0.002371837779 -1525.39698509075 -0.000091323865 -1525.39700939193 -0.000024301186 -1525.39692644998 0.000082941950 -1525.39693497787 -0.000008527891 -1525.39693107585 0.000003902019 -1525.39693589968 -0.000004823829 -1525.39693602965 -0.000000129969 -1525.39693603343 -0.000000003775 -1525.39693603382 -0.000000000392 -1525.39693603382 -0.000000000003 -1525.39693603394 -0.000000000115 -1525.39693603 19 1.521349840684e+03 -8.393447289430e+03 2.937734551399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18584584e+00 -5.97491216e-01 2.00361624e+00 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036169702 -0.000338757 0.103935094 -0.007002533 0.000880004 0.050264597 0.004434661 -0.011420941 0.004366574 0.046183498 -0.160727202 -0.107529316 0.005011967 0.162933014 -0.086756496 0.037567093 0.006154233 0.010160529 -0.061237538 0.008102368 0.033061370 -0.007788858 0.001083806 0.003280762 0.011762940 0.009198949 -0.005032143 0.005286303 -0.003241149 -0.001152868 0.005173335 -0.006482187 -0.001203803 -0.007631620 0.004297110 0.000306996 0.003465994 -0.004622602 -0.002194080 -0.004086553 -0.004242110 0.000040043 0.005956135 0.002589594 0.000050808 0.001855213 -0.009834216 -0.009089546 -0.010501143 -0.000375294 -0.002958192 0.004506820 0.008954122 0.004306093 0.005167324 0.004909740 0.003731374 -0.002217108 -0.009085185 -0.000806684 -0.011550480 -0.001047264 -0.008946075 -0.005920947 0.008570360 0.001315900 0.002889109 0.002187773 0.001715020 -0.002616092 0.000915440 0.000256595 0.005380105 0.010160083 0.001885461 0.014049029 -0.001419763 -0.008322023 -0.000505309 -0.002796619 0.000362082 -0.001167858 0.000698663 0.001122922 -0.000608333 -0.005060255 0.002012725 -0.001286219 -0.004365354 -0.002566517 0.004350859 -0.000790433 0.001494797 0.006608703 -0.001582261 -0.005113849 -0.004400473 0.000136123 -0.001648791 0.001608965 0.003634904 0.002160698 0.001399687 -0.006287758 0.002138748 0.003085756 -0.001672490 0.001746256 0.004052938 0.001119209 0.003376179 -0.001380668 0.004555203 -0.001866611 -0.002894059 0.004156929 0.000597038 0.001590774 0.002904728 -0.003559715 0.003008726 -0.001712350 0.002886719 -0.002845049 0.003773414 0.000788229 -0.006876442 -0.004928527 -0.000684121 -0.001927375 -0.003536645 0.008153724 -0.003781576 -0.006346407 0.003913496 0.162933014 0.026878924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1525.55555861813 -1525.55559315583 -0.000034537698 -1525.55557938360 0.000013772228 -1525.55559430274 -0.000014919142 -1525.55555809127 0.000036211474 -1525.55556550003 -0.000007408766 -1525.55556417431 0.000001325729 -1525.55556553985 -0.000001365540 -1525.55556560664 -0.000000066794 -1525.55556560733 -0.000000000694 -1525.55556560806 -0.000000000721 -1525.55556560820 -0.000000000146 -1525.55556560813 0.000000000068 -1525.55556561 13 1.518990408721e+03 -8.045704906770e+03 2.766460565897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.208749 -18.807689 -18.803767 -18.746746 -18.736225 -14.107814 -9.980469 -9.957512 -9.956250 -9.952681 -9.936068 -9.933065 -9.932857 -9.929672 -9.926810 -9.919690 -9.917321 -9.916708 -9.916277 -9.914041 -9.912347 -9.905239 -9.904552 -9.904121 -9.903724 -9.902236 -7.802613 -5.823476 -5.821849 -5.815072 -1.038207 -0.981740 -0.913625 -0.852805 -0.812728 -0.795126 -0.771790 -0.752627 -0.715805 -0.703359 -0.698151 -0.682843 -0.672829 -0.669915 -0.639960 -0.622249 -0.608726 -0.573100 -0.561148 -0.557826 -0.535182 -0.533369 -0.516991 -0.489111 -0.471814 -0.465509 -0.449238 -0.443177 -0.431420 -0.426903 -0.423647 -0.417687 -0.406711 -0.405565 -0.401724 -0.398082 -0.396779 -0.394754 -0.393976 -0.392271 -0.378451 -0.370706 -0.369841 -0.353691 -0.350988 -0.347439 -0.339313 -0.334426 -0.331926 -0.327913 -0.323781 -0.320416 -0.302444 -0.297819 -0.295245 -0.289773 -0.281746 -0.253796 -0.248553 -0.239729 -0.234507 -0.225703 -0.224306 -0.214981 -0.195570 -0.190699 -0.189184 -0.153608 -0.077471 -0.062108 -0.058526 -0.040665 -0.037488 -0.030296 -0.007044 -0.002300 -0.000191 0.047688 0.077027 0.082036 0.084015 0.084192 0.086989 0.099004 0.105795 0.117574 0.120473 0.128734 0.132084 0.136822 0.139577 0.139828 0.144184 0.144995 0.152454 0.155427 0.160968 0.165017 0.168065 0.177529 0.179423 0.182407 0.191676 0.199054 0.206500 0.208236 0.217574 0.220021 0.227116 0.228647 0.229933 0.236263 0.244224 0.249511 0.254478 0.264134 0.270355 0.279477 0.281809 0.293048 0.295237 0.299443 0.302763 0.306944 0.313986 0.318627 0.325798 0.331197 0.332700 0.338012 0.338839 0.341461 0.344781 0.347508 0.353510 0.356538 0.363208 0.369516 0.375512 0.376337 0.379632 0.383611 0.385793 0.389639 0.391475 0.394125 0.397606 0.405191 0.407457 0.410303 0.416948 0.417512 0.423329 0.426042 0.436029 0.444841 0.454131 0.457463 0.463849 0.465005 0.473146 0.479939 0.481801 0.491538 0.503001 0.506073 0.523803 0.529006 0.536098 0.542435 0.562947 0.569238 0.585498 0.598120 0.603094 0.613749 0.617898 0.623636 0.632721 0.638337 0.644739 0.651457 0.653173 0.661812 0.664178 0.674467 0.683509 0.709818 0.721544 0.729553 0.741381 0.748893 0.766009 0.778617 0.793936 0.809949 0.813849 0.822556 0.846579 0.853965 0.879081 0.886932 0.899797 0.908972 0.920788 0.931086 0.934447 0.939883 0.963118 0.967691 0.972283 0.990871 0.999872 1.006133 1.019733 1.039609 1.041374 1.044750 1.045645 1.072685 1.084877 1.094333 1.103819 1.114004 1.127780 1.138852 1.142354 1.168490 1.185835 1.211658 1.215681 1.238441 1.259335 1.266788 1.313588 1.316408 1.326770 1.345690 1.387839 1.429213 1.451283 1.484857 1.558178 1.618729 1.693069 1.777855 5.058551 5.107138 5.146885 7.421220 22.259402 22.264143 22.431594 22.506750 22.513535 22.541004 22.551611 22.557839 22.571799 22.589666 22.620123 22.630111 22.654801 22.682207 22.682579 22.716389 22.725371 22.758609 22.774526 22.805712 31.438379 41.451992 41.457748 41.526811 41.548802 191.664903 121.096958 29.117585 29.116217 29.118271 29.120078 22.046540 15.955850 15.958252 15.953689 15.956750 15.954459 15.951827 15.954837 15.953758 15.954656 15.954003 15.954224 15.954276 15.954298 15.955705 15.952955 15.955675 15.955536 15.956298 15.954646 15.954539 18.402968 17.467167 17.468809 17.478634 2.572958 2.540732 2.543894 2.788359 1.586781 1.548556 1.527025 1.817914 1.702851 1.622249 1.723486 1.719498 1.605830 1.664006 1.966021 2.147685 1.830588 1.476022 1.607212 1.576630 1.508751 1.531160 1.633302 1.423662 1.651341 1.239591 1.466524 1.393276 1.562819 1.557115 1.519983 1.489315 1.429023 1.479747 1.228836 1.316913 1.409163 1.443816 1.164047 1.420034 1.374516 1.271374 1.370725 1.436256 1.631540 1.583877 1.550498 1.745524 1.237740 1.426804 1.270613 1.474571 1.518766 1.662760 1.941320 1.657067 1.903955 1.156058 1.457577 1.274864 1.448971 2.205359 1.136154 2.334655 2.262265 2.201156 1.994063 2.165971 2.343244 1.384973 1.548741 1.708351 1.546054 1.779729 2.645225 2.032391 2.307534 2.188356 1.730055 1.229569 1.207773 1.171235 1.689648 1.252707 1.273056 1.535693 1.690010 1.442644 1.189978 1.298720 1.322379 1.376740 1.307482 1.818557 1.585651 1.503016 1.015390 1.215320 1.650883 1.214623 1.473375 1.579020 1.955626 1.638236 1.507980 1.386358 0.991509 1.093746 1.195172 1.404837 1.507790 1.667164 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74128 1.22697 0.98254 1.00194 1.16631 0.78937 1.79472 1.79097 1.80107 0.21073 0.21066 0.20961 0.65620 0.61258 0.73763 0.45193 0.25547 0.58069 1.13276 0.85888 0.99332 0.93555 1.21049 1.07129 0.99402 0.34575 0.30049 0.35763 1.13231 0.85938 0.94460 0.89898 1.19884 1.07846 1.15695 0.39267 0.25356 0.34299 1.13262 0.85916 0.95834 0.97616 1.08009 1.09709 1.16441 0.35143 0.48463 0.52735 1.13280 0.85902 0.97068 1.01916 1.21488 0.90730 1.14942 0.53191 0.35214 0.48923 1.16014 0.82983 0.92123 0.84409 1.09865 0.87386 0.79917 0.26078 0.09085 0.25181 1.17436 0.81380 0.73432 0.67720 0.82463 0.88881 0.88021 0.01295 0.16723 0.20900 1.17433 0.81386 0.75198 0.44867 0.89077 0.87239 0.84554 -0.21254 -0.05062 0.06536 1.17435 0.81388 0.74961 0.58872 0.89807 0.89643 0.82537 0.01001 0.22270 0.16303 1.17444 0.81389 0.77521 0.31063 0.88379 0.85906 0.79371 -0.06942 -0.02859 0.07446 1.17437 0.81386 0.75475 0.45072 0.83929 0.91352 0.84471 0.06265 -0.19833 0.01331 1.17439 0.81395 0.75096 0.58222 0.91931 0.85912 0.82942 0.18706 0.13135 0.15478 1.17431 0.81408 0.74574 0.53204 0.87989 0.89540 0.86371 0.05968 0.20078 0.18332 1.17438 0.81401 0.75069 0.55769 0.83254 0.93397 0.84675 0.16424 0.19505 0.11991 1.17438 0.81401 0.75125 0.56293 0.84537 0.91012 0.85706 0.20550 0.07553 0.18972 1.17441 0.81397 0.77130 0.36731 0.91507 0.85045 0.81468 -0.14565 -0.01870 0.18025 1.17442 0.81413 0.75447 0.52743 0.84060 0.91341 0.85002 0.20087 -0.00123 0.16449 1.17442 0.81412 0.75466 0.52783 0.83062 0.93426 0.83895 0.10992 0.15674 0.09752 1.17451 0.81399 0.76827 0.39769 0.90846 0.88471 0.74767 -0.18184 -0.10525 0.13871 1.17445 0.81391 0.76445 0.58628 0.96535 0.88093 0.74103 0.14103 0.06772 0.19287 1.17440 0.81405 0.75753 0.54686 0.91175 0.92661 0.76677 0.10025 0.13631 0.18273 1.17442 0.81417 0.75531 0.53049 0.83815 0.91221 0.85181 0.16242 0.02660 0.17703 1.17440 0.81406 0.75413 0.55750 0.90612 0.91671 0.79032 0.10247 0.17997 0.21100 1.17439 0.81407 0.75303 0.55539 0.92689 0.89034 0.79551 0.17006 0.02178 0.21065 1.17418 0.81433 0.72378 0.73601 0.93537 0.88675 0.91603 0.24088 0.16533 0.20513 1.17435 0.81431 0.74942 0.68945 0.95283 0.75571 0.92608 0.19913 0.08868 0.17912 0.50300 0.19907 0.51613 0.24675 0.51459 0.24198 0.51734 0.25062 0.51625 0.24052 0.44208 0.15123 0.51633 0.25947 0.51618 0.25842 0.49386 0.17527 0.50756 0.21817 0.51364 0.23498 0.51409 0.24487 0.51598 0.25542 0.50588 0.25572 0.51012 0.25388 0.50452 0.25232 0.51085 0.25876 0.51176 0.26786 0.51223 0.23633 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 S O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.779336 -0.200178 -0.258736 -0.631280 -0.626540 -0.130395 -0.382511 0.400245 -0.342166 0.412805 0.331160 -0.402559 -0.348931 -0.389233 -0.385864 0.276918 -0.238585 -0.239036 0.453071 -0.328004 -0.317265 -0.242615 -0.406663 -0.312097 -0.797800 -0.529066 0.297938 0.237124 0.243428 0.232036 0.243232 0.406686 0.224202 0.225397 0.330871 0.274274 0.251380 0.241042 0.228600 0.238403 0.236003 0.243161 0.230387 0.220380 0.251446 0.00000 2.31319955e-01 5.09392910e-01 -3.35894683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5880 1.2947 -0.8538 1.6586 -120.4950 -138.6423 -148.5230 31.4288 -13.0896 -18.6325 15.3918 -2.7556 -12.6362 31.4288 -13.0896 -18.6325 42.2313 -11.9365 -180.2964 -75.8991 91.9539 -180.7983 -86.4167 -50.8347 -52.1104 17.0883 -12862.0914 -3066.7098 -2930.3723 64.9547 -461.7037 -546.8773 840.2646 -229.3267 936.0687 -2696.0526 -2794.0281 -836.5159 169.8774 -262.4300 -188.0249 0 -1525.5555656 6.028E-9 2.044E-5 11.4434084,-2.0486987,-9.3947097,23.3665327,-9.7317764,-13.8527723 C01 [X(C20H19N1O4S1)] 0.23132 0.5093929 -0.3358947 @ -0.000071539 0.000102765 0.000040263 0.000000219 0.000020168 -0.000021379 -0.000004026 -0.000016966 0.000034937 0.000067120 -0.000090423 -0.000074165 0.000006367 -0.000028277 0.000004487 -0.000067768 -0.000031749 0.000033068 0.000042431 0.000008461 0.000014430 0.000015375 -0.000014611 0.000011085 -0.000004531 0.000004731 -0.000000082 -0.000033191 0.000015763 -0.000041489 -0.000015961 0.000007986 -0.000004562 -0.000009655 0.000002209 -0.000002606 0.000016728 -0.000011554 0.000021501 -0.000002516 -0.000003427 -0.000009517 0.000006398 0.000002537 0.000006462 0.000022919 -0.000007597 -0.000003657 0.000001052 0.000001469 -0.000001878 -0.000001168 0.000004712 -0.000001119 -0.000005086 0.000004372 0.000000329 -0.000008711 0.000006959 -0.000006148 0.000009263 0.000010802 -0.000003302 -0.000000804 0.000001973 0.000004981 0.000000023 0.000004533 -0.000000058 0.000006209 -0.000013173 0.000003384 0.000000118 0.000005081 -0.000003138 -0.000004942 0.000012754 -0.000017587 -0.000003866 0.000001928 -0.000002991 -0.000000150 0.000003603 -0.000004953 0.000003097 -0.000008334 0.000004229 0.000004720 0.000000625 0.000002842 0.000004107 -0.000005071 0.000003390 0.000029809 0.000015891 -0.000001894 -0.000001107 0.000002766 -0.000001981 0.000000120 0.000001994 0.000001147 -0.000000892 -0.000002463 0.000010498 0.000000781 0.000001676 -0.000002420 -0.000000079 0.000000023 -0.000001372 0.000001733 0.000003453 0.000004130 -0.000000784 0.000001976 -0.000000279 0.000000559 -0.000000156 0.000004139 -0.000000307 0.000002225 0.000003420 -0.000000353 0.000000168 0.000003096 -0.000000709 -0.000002497 -0.000006438 0.000000362 -0.000006498 -0.000000481 -0.000001363 -0.000010808 0.000001679 350.2832999999997 AuxInfo=1/0/N:26,22,17,18,14,15,12,13,9,11,8,10,7,4,5,3,1;25,23,24,20,21,19,16,6,2/E:(3,4)(5,6);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.3;2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:45S3O1OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s1;;s7s8;s3s7;s8;s8;s10s12;s11;s11;s6;s14;s15;;s16;s16;s17s18;s19s20;s19s21;s19;s3;s9;s12;s13;s14;s15;s4;s17;s18;s20;s21;s23;s24;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000265206 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H19NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.2832999999997 0 1 AuxInfo=1/0/N:26,22,17,18,14,15,12,13,9,11,8,10,7,4,5,3,1;25,23,24,20,21,19,16,6,2/E:(3,4)(5,6);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.3;2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:45S3O1OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s1;;s7s8;s3s7;s8;s8;s10s12;s11;s11;s6;s14;s15;;s16;s16;s17s18;s19s20;s19s21;s19;s3;s9;s12;s13;s14;s15;s4;s17;s18;s20;s21;s23;s24;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5196.inp" -scrdir="/scratch/" chk=000265206-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 000265206 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000041 0.077530 0.025551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.326296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2234.6983485806 306 712 306 97 97 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 45 45 45 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 0 350.2832999999997 AuxInfo=1/0/N:26,22,17,18,14,15,12,13,9,11,8,10,7,4,5,3,1;25,23,24,20,21,19,16,6,2/E:(3,4)(5,6);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.3;2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:45S3O1OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s1;;s7s8;s3s7;s8;s8;s10s12;s11;s11;s6;s14;s15;;s16;s16;s17s18;s19s20;s19s21;s19;s3;s9;s12;s13;s14;s15;s4;s17;s18;s20;s21;s23;s24;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757600 0.000000 3.003377 6.247476 0.000000 1.838029 3.545589 3.352990 0.000000 1.658014 5.243687 4.553250 2.805668 0.000000 3.780113 1.287444 5.755206 2.738020 4.032286 0.000000 1.884382 6.187879 2.388421 2.699187 2.765956 5.282492 0.000000 4.159047 8.217964 4.262552 4.709099 4.323754 7.247753 2.442922 0.000000 2.815124 7.005951 3.693557 3.546874 2.917897 5.975548 1.395298 1.421906 0.000000 2.865909 6.716044 1.394283 3.350174 4.093662 6.020966 1.414154 2.872417 2.463511 0.000000 5.342535 9.259610 5.752121 5.864648 5.122904 8.218379 3.813111 1.489976 2.537006 4.362386 0.000000 4.661696 8.607488 3.760211 5.084294 5.253103 7.786545 2.777954 1.420815 2.428171 2.445717 2.539504 0.000000 4.175096 7.957103 2.500980 4.542733 5.180183 7.271446 2.425124 2.479383 2.827668 1.417301 3.844457 1.410282 0.000000 6.569550 10.219649 6.620206 6.859034 6.446638 9.246742 4.938912 2.536224 3.780304 5.238385 1.422942 3.032095 4.422359 0.000000 5.587044 9.549260 6.576429 6.324325 4.957951 8.401535 4.398653 2.534458 3.025716 5.239636 1.422881 3.780919 4.972502 2.439593 0.000000 4.442670 2.322672 6.861309 3.714106 4.140360 1.435641 5.991890 7.747047 6.437709 6.950378 8.524804 8.496705 8.167916 9.592742 8.485863 0.000000 7.745513 11.310713 8.007345 8.051516 7.409369 10.293628 6.219548 3.833863 4.964267 6.619076 2.467043 4.420839 5.821214 1.410962 2.819392 10.500216 0.000000 6.930189 10.706402 7.970847 7.599199 6.155828 9.539068 5.798841 3.832153 4.415521 6.619717 2.466224 4.964708 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9.702174 0.000000 6.702432 4.185672 9.277050 6.104497 6.035806 3.770279 8.234321 9.759668 8.477033 9.297522 10.316490 10.662299 10.473667 11.357510 10.054945 2.436324 12.077058 10.857824 1.430934 2.841486 1.398753 11.850849 2.454241 0.000000 7.730711 6.503724 10.611943 7.545227 6.570546 5.778570 9.111888 10.233299 9.017948 10.376488 10.479089 11.366481 11.446169 11.536128 9.888508 4.344328 12.007336 10.430825 1.513795 3.854214 3.842201 11.494961 2.555195 2.551043 0.000000 4.452845 7.141558 1.466116 4.567115 6.018046 6.849578 3.727852 5.181314 4.911222 2.450433 6.644117 4.320052 2.911666 7.303509 7.628445 8.066803 8.710835 8.985074 10.568275 8.122642 9.348436 9.473564 9.447213 10.501257 11.971931 0.000000 2.853819 6.844852 4.522403 3.638825 2.324780 5.701519 2.134242 2.214461 1.097892 3.430526 2.805044 3.447357 3.923701 4.129176 2.798627 5.926064 5.102721 4.099125 7.114295 4.997891 7.284445 5.098914 5.729602 7.780158 8.099965 5.840437 0.000000 5.757139 9.624807 4.650710 6.125183 6.304183 8.828980 3.873190 2.178030 3.425469 3.428387 2.753620 1.095644 2.158202 2.750795 4.077275 9.537275 4.049969 5.046596 11.239567 8.972329 10.912886 5.043723 9.916419 11.675803 12.327625 4.967122 4.368646 0.000000 5.053141 8.572148 2.794165 5.313395 6.189960 8.007048 3.427863 3.460037 3.921418 2.188027 4.708844 2.169894 1.093990 5.071370 5.907176 9.004637 6.444099 7.121132 11.168522 8.736464 10.373590 7.358923 9.910263 11.356847 12.441983 2.616108 5.017674 2.470915 0.000000 6.754374 10.226340 6.374311 6.864353 6.876975 9.353626 5.018377 2.754019 4.075820 5.050318 2.184205 2.756366 4.052707 1.096005 3.437029 9.838946 2.168556 3.913571 11.171186 9.162509 11.121269 3.437070 9.906747 11.715536 12.101542 6.870544 4.631500 2.243858 4.526757 0.000000 4.948904 9.034580 6.291352 5.907835 4.152135 7.841914 4.030978 2.749343 2.742430 5.050559 2.183100 4.074851 5.054081 3.436502 1.095783 7.861561 3.914919 2.169919 8.492408 6.730156 9.141227 3.438572 7.116345 9.403485 9.186969 7.467635 2.269024 4.586047 6.057352 4.349687 0.000000 2.366244 2.571547 4.170285 1.039844 3.051130 1.704611 3.644408 5.669635 4.441388 4.331788 6.755314 6.113174 5.567038 7.775228 7.093668 2.779992 8.913425 8.323372 5.373283 3.048940 4.092052 9.165890 4.449951 5.205531 6.840301 5.335633 4.360299 7.158048 6.314733 7.824402 6.602419 0.000000 8.681947 12.095075 8.742075 8.867357 8.420004 11.127235 7.100405 4.708134 5.907676 7.374551 3.454921 5.082418 6.455676 2.173265 3.915263 11.368064 1.095931 3.436492 12.208778 10.516742 12.563836 2.179934 10.990810 12.936139 12.897447 9.324172 6.111610 4.535995 6.951993 2.489021 5.010837 9.742013 0.000000 7.356808 11.081461 8.682495 8.132061 6.378414 9.866399 6.436899 4.705605 5.075159 7.375504 3.453834 5.907422 7.131650 3.913937 2.172475 9.679954 3.436419 1.095842 9.785240 8.455103 10.820156 2.179936 8.531716 10.854213 10.179084 9.775615 4.576929 6.056178 8.040060 5.009396 2.490261 8.770842 4.346120 0.000000 3.022772 3.927733 5.897973 3.024741 2.116772 2.647489 4.441642 5.980509 4.629301 5.657774 6.654442 6.916402 6.799335 7.840793 6.457005 2.201152 8.704245 7.479047 3.461275 1.100397 3.481329 8.550569 2.182822 3.941786 4.736894 7.288805 3.948757 7.956685 7.765515 8.234156 5.744081 2.595887 9.652773 7.616324 0.000000 6.413330 2.485564 8.474517 5.435732 6.298579 2.741808 7.957551 9.764353 8.498559 8.754831 10.565972 10.412879 9.977785 11.551072 10.588935 2.178726 12.455435 11.565776 3.467777 3.462106 1.095031 12.469108 3.931964 2.186429 4.735929 9.502817 8.049982 11.434223 10.716043 11.715920 10.008973 4.425130 13.263313 11.752641 4.370585 0.000000 5.323028 5.717743 8.287543 5.487345 3.954249 4.593660 6.562173 7.601411 6.374096 7.898848 7.872723 8.771153 8.915863 9.025744 7.270171 3.430233 9.574744 7.938094 2.179265 2.165711 3.932661 9.085257 1.095308 3.448335 2.763721 9.713096 5.420577 9.733570 9.949377 9.629199 6.504332 5.032493 10.533109 7.751237 2.500029 5.027237 0.000000 7.774531 4.871292 10.293712 7.119341 7.130177 4.670628 9.313910 10.832450 9.561880 10.353318 11.367936 11.729438 11.530863 12.381208 11.095051 3.434990 13.070697 11.856177 2.184702 3.937977 2.165549 12.830547 3.444186 1.096571 2.743493 11.482322 8.862724 12.736399 12.398198 12.732812 10.455132 6.193495 13.909443 11.826320 5.038281 2.526816 4.349897 0.000000 8.940545 12.479229 9.705416 9.403397 8.236018 11.359372 7.669464 5.443750 6.299652 8.316132 3.953783 6.302182 7.694066 3.444069 3.444659 11.310344 2.183093 2.183333 11.604954 10.226151 12.441015 1.095608 10.405560 12.562107 12.042283 10.562292 6.105686 6.051205 8.411047 4.341154 4.342842 10.151573 2.516091 2.516367 9.407025 13.289457 9.734020 13.509822 0.000000 8.376303 6.875899 11.247288 8.243122 7.278694 6.273164 9.873042 11.128906 9.868017 11.110060 11.432470 12.233425 12.241130 12.531023 10.832598 4.856061 13.030298 11.403010 2.173920 4.535148 4.163271 12.505906 3.328316 2.823688 1.105930 12.591531 8.970058 13.220558 13.219250 13.094065 10.081022 7.469768 13.939206 11.125236 5.455996 4.927450 3.596366 2.712338 13.060354 0.000000 7.684325 7.139018 10.640229 7.711592 6.357098 6.266990 8.973523 9.930918 8.753461 10.300386 10.067962 11.137425 11.317046 11.145057 9.351080 4.869081 11.535560 9.809672 2.178512 4.072996 4.639141 10.916054 2.666881 3.474182 1.102194 12.046772 7.769699 12.072368 12.348736 11.792201 8.619902 7.114819 12.448598 9.465870 4.763519 5.617803 2.415976 3.813144 11.415247 1.788974 0.000000 8.387572 6.904729 11.202219 8.021934 7.248619 6.253969 9.662861 10.648032 9.501971 10.916595 10.816807 11.789782 11.925588 11.777763 10.251536 4.841617 12.183364 10.711330 2.169777 4.465537 4.212767 11.684753 3.246802 2.903852 1.107129 12.537700 8.585246 12.713633 12.918248 12.323810 9.640477 7.331366 13.015333 10.472782 5.364818 5.006236 3.472260 2.867431 12.179699 1.776080 1.785594 0.000000 4.945366 7.263931 2.128251 4.705002 6.465080 7.035300 4.048374 5.202194 5.097882 2.748768 6.608013 4.232485 2.893408 7.087657 7.724257 8.283238 8.492537 9.030615 10.825105 8.399012 9.532955 9.378379 9.736267 10.710967 12.240558 1.106285 6.063435 4.764727 2.444143 6.520064 7.700709 5.510882 9.007615 9.895780 7.600730 9.642849 10.034979 11.672760 10.452902 12.912186 12.352743 12.720955 0.000000 5.057888 8.159747 2.132528 5.451251 6.532182 7.802458 4.134068 5.267707 5.185075 2.797914 6.675237 4.266377 2.906365 7.292514 7.661514 8.962959 8.674020 8.986980 11.367442 8.909443 10.278289 9.444661 10.188691 11.385473 12.732224 1.107138 6.169966 4.765489 2.385004 6.859044 7.527276 6.259030 9.267152 9.780823 8.013258 10.484004 10.367316 12.389140 10.518903 13.354452 12.735474 13.332003 1.813095 0.000000 4.750565 6.867945 2.047427 4.788800 6.388430 6.734877 4.432387 6.153434 5.724315 3.321320 7.633826 5.381616 3.980558 8.349082 8.552762 8.021671 9.756768 9.931556 10.623252 8.227189 9.228391 10.481049 9.584578 10.440404 12.062317 1.099189 6.565099 6.061565 3.710561 7.936485 8.309997 5.387500 10.389161 10.679427 7.480945 9.284849 9.940734 11.377295 11.573909 12.604449 12.207970 12.658839 1.805051 1.805413 0.000000 C20H19NO4S 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 0 350.2832999999997 AuxInfo=1/0/N:26,22,17,18,14,15,12,13,9,11,8,10,7,4,5,3,1;25,23,24,20,21,19,16,6,2/E:(3,4)(5,6);(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,17.3;2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:45S3O1OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s1;;s7s8;s3s7;s8;s8;s10s12;s11;s11;s6;s14;s15;;s16;s16;s17s18;s19s20;s19s21;s19;s3;s9;s12;s13;s14;s15;s4;s17;s18;s20;s21;s23;s24;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2255750 0.0879941 0.0668049 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= 19701 NPrTT= 100283 LenC2= 15010 LenP2D= 44605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.83D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 279 280 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1524.90903115016 -1524.95286582795 -0.043834677793 -1521.80391073566 3.148955092292 -1524.10557734952 -2.301666613856 -1521.08617059084 3.019406758682 -1525.42561894188 -4.339448351043 -1525.41181765220 0.013801289677 -1524.30443919390 1.107378458300 -1524.30452956334 -0.000090369435 -1520.61462288435 3.689906678992 -1521.60599698008 -0.991374095732 -1507.78774552087 13.818251459212 -1523.32726220467 -15.539516683803 -1525.26484240564 -1.937580200966 -1525.38815260792 -0.123310202285 -1525.47040930528 -0.082256697357 -1525.53803970057 -0.067630395296 -1525.55184256169 -0.013802861120 -1525.55507568941 -0.003233127714 -1525.55536057608 -0.000284886676 -1525.55547186043 -0.000111284347 -1525.55550375710 -0.000031896673 -1525.55553297188 -0.000029214771 -1525.55554999012 -0.000017018247 -1525.55555409027 -0.000004100152 -1525.55555437115 -0.000000280878 -1525.55555442390 -0.000000052749 -1525.55555442769 -0.000000003788 -1525.55555442930 -0.000000001610 -1525.55555442957 -0.000000000269 -1525.55555442953 0.000000000034 -1525.55555443 31 1.518990370651e+03 -8.045704665377e+03 2.766460391716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 1.30D+03 2.17D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 9.70D+02 7.41D+00. 135 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 3.58D+00 3.04D-01. 135 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 3.00D-03 5.73D-03. 106 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 4.87D-07 8.63D-05. 20 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 5.63D-11 1.08D-06. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 5.95D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 669 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.659 7.996 367.770 -22.870 31.435 158.467 552.727 -2.648 839.311 -63.603 151.769 340.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6076.400S Mon Mar 5 16:26:02 2018 -88.20876 -18.80769 -18.80377 -18.74676 -18.73623 -14.10781 -9.98046 -9.95752 -9.95625 -9.95268 -9.93607 -9.93307 -9.93286 -9.92967 -9.92681 -9.91969 -9.91732 -9.91670 -9.91628 -9.91404 -9.91235 -9.90523 -9.90455 -9.90412 -9.90372 -9.90223 -7.80262 -5.82348 -5.82186 -5.81508 -1.03821 -0.98174 -0.91363 -0.85281 -0.81272 -0.79512 -0.77179 -0.75263 -0.71581 -0.70336 -0.69815 -0.68284 -0.67283 -0.66992 -0.63996 -0.62225 -0.60873 -0.57310 -0.56115 -0.55782 -0.53518 -0.53337 -0.51699 -0.48911 -0.47181 -0.46551 -0.44924 -0.44318 -0.43142 -0.42690 -0.42365 -0.41769 -0.40671 -0.40557 -0.40173 -0.39808 -0.39678 -0.39475 -0.39397 -0.39227 -0.37846 -0.37071 -0.36984 -0.35370 -0.35099 -0.34744 -0.33931 -0.33443 -0.33193 -0.32791 -0.32378 -0.32042 -0.30244 -0.29782 -0.29525 -0.28977 -0.28175 -0.25380 -0.24855 -0.23973 -0.23451 -0.22571 -0.22431 -0.21498 -0.19557 -0.19070 -0.18918 -0.15361 -0.07747 -0.06211 -0.05852 -0.04067 -0.03749 -0.03030 -0.00704 -0.00230 -0.00021 0.04768 0.07703 0.08203 0.08402 0.08420 0.08699 0.09901 0.10579 0.11759 0.12047 0.12874 0.13209 0.13682 0.13958 0.13983 0.14419 0.14500 0.15245 0.15543 0.16098 0.16502 0.16807 0.17753 0.17942 0.18242 0.19167 0.19905 0.20650 0.20824 0.21757 0.22003 0.22712 0.22863 0.22993 0.23628 0.24420 0.24951 0.25448 0.26411 0.27027 0.27948 0.28183 0.29303 0.29522 0.29945 0.30280 0.30697 0.31399 0.31863 0.32581 0.33120 0.33270 0.33802 0.33884 0.34146 0.34480 0.34752 0.35351 0.35653 0.36323 0.36954 0.37554 0.37634 0.37963 0.38363 0.38581 0.38963 0.39150 0.39409 0.39761 0.40518 0.40745 0.41032 0.41696 0.41751 0.42330 0.42603 0.43605 0.44484 0.45414 0.45748 0.46385 0.46500 0.47317 0.47994 0.48180 0.49154 0.50299 0.50607 0.52383 0.52903 0.53609 0.54242 0.56295 0.56925 0.58546 0.59813 0.60309 0.61376 0.61786 0.62364 0.63272 0.63834 0.64473 0.65149 0.65312 0.66180 0.66417 0.67441 0.68350 0.70983 0.72156 0.72957 0.74138 0.74889 0.76601 0.77860 0.79394 0.80993 0.81386 0.82256 0.84657 0.85397 0.87909 0.88694 0.89978 0.90899 0.92078 0.93107 0.93445 0.93988 0.96312 0.96769 0.97227 0.99088 0.99986 1.00613 1.01974 1.03959 1.04134 1.04476 1.04564 1.07267 1.08483 1.09432 1.10382 1.11402 1.12776 1.13886 1.14231 1.16847 1.18584 1.21160 1.21567 1.23841 1.25935 1.26680 1.31357 1.31639 1.32677 1.34566 1.38787 1.42920 1.45127 1.48482 1.55818 1.61873 1.69306 1.77787 5.05858 5.10711 5.14687 7.42121 22.25940 22.26414 22.43160 22.50674 22.51353 22.54101 22.55161 22.55784 22.57180 22.58966 22.62012 22.63011 22.65480 22.68221 22.68258 22.71639 22.72537 22.75861 22.77453 22.80571 31.43838 41.45199 41.45775 41.52680 41.54880 191.66489 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 S O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.779127 -0.200181 -0.258805 -0.631226 -0.626472 -0.130444 -0.382411 0.400221 -0.342364 0.413082 0.331228 -0.402455 -0.349065 -0.389290 -0.385938 0.277007 -0.238528 -0.239051 0.453133 -0.328036 -0.317262 -0.242651 -0.406594 -0.312184 -0.797760 -0.529091 0.297984 0.237127 0.243439 0.232030 0.243238 0.406687 0.224190 0.225396 0.330884 0.274272 0.251367 0.241039 0.228619 0.238380 0.235988 0.243132 0.230403 0.220389 0.251448 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 24 25 26 S O O O O N C C C C C C C C C C C C C C C C C C C C 0.779127 -0.200181 -0.258805 -0.224539 -0.626472 -0.130444 -0.382411 0.400221 -0.044380 0.413082 0.331228 -0.165328 -0.105626 -0.157260 -0.142701 0.277007 -0.014338 -0.013656 0.453133 0.002847 -0.042990 -0.014032 -0.155227 -0.071145 -0.080260 0.173149 0.00000 3.08512954e-01 -5.69935686e-01 -7.37229869e-02 3.32659187e+02 7.99609070e+00 3.67770492e+02 -2.28703028e+01 3.14351937e+01 1.58467052e+02 -4.0392 0.0011 0.0017 0.0018 2.6281 3.5505 10.5209 14.5817 28.7520 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2409 14.5273 28.7465 32.9968 46.7270 50.4827 57.0768 65.8209 73.1272 81.8867 93.7662 99.5379 110.1028 134.0965 143.0647 186.7270 208.1472 219.8056 227.1803 235.6382 248.7428 276.9543 292.5172 323.6445 342.0150 345.7522 351.1181 399.3221 405.6779 407.5967 413.7234 420.4150 463.6973 496.8107 498.2625 543.6645 563.0519 575.0417 607.1360 608.1979 617.7043 629.7607 666.7953 699.7128 701.0270 714.9705 739.7920 760.9461 771.4778 807.6099 815.9080 819.9673 829.2127 841.0834 847.6653 860.3899 875.1049 915.5504 943.5237 954.8913 972.1848 983.5644 984.3219 988.8764 992.3907 994.3390 1000.0584 1004.4468 1017.1590 1026.6910 1043.6497 1045.1451 1085.8503 1112.2173 1120.5206 1144.9817 1165.8044 1170.3388 1173.2989 1195.3954 1206.7761 1225.6048 1235.7977 1255.1579 1294.9531 1309.9485 1311.5887 1325.8966 1338.0079 1350.5321 1376.0338 1385.8304 1398.5692 1421.9818 1428.5797 1433.0837 1438.6947 1464.4933 1466.6465 1468.8588 1470.3806 1474.2955 1488.4467 1506.0675 1559.9655 1566.2514 1586.7739 1610.5530 1612.8711 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