Gaussian 09 GINC-KIMIK2030 CBGUSER 000103313 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 434.3384999999997 0 1 AuxInfo=1/0/N:29,30,20,22,25,17,19,18,28,24,14,21,16,13,26,23,27,15,12,10,11,4,7,8,3,5,6,9,2,1/E:(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1,26.1,27.1/rA:47SSOOO1O1O1O1ON2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;;;s13;s1s13;s2;s14s16;s15s16;s13;s14;s10s19;s20s21;s11;;s23s24;s12s24;s9s23;s26s27;s24;s9;s17;s18;s19;s20;s22;s25;s28;s3;s29;s29;s29;s4;s12;s12;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19505.inp" -scrdir="/scratch/" chk=000103313.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103313 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 32 32 16 16 16 16 16 16 16 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 18 19 19 20 20 21 22 23 23 24 24 24 25 26 27 28 29 29 29 30 30 30 3 5 6 15 4 7 8 16 38 42 27 30 11 21 23 26 43 44 14 15 19 17 20 18 17 18 31 32 21 33 22 34 22 35 25 27 25 26 29 36 28 28 37 39 40 41 45 46 47 1.6319 1.4522 1.4513 1.7576 1.635 1.4558 1.4546 1.7461 0.9861 0.9862 1.3627 1.4261 1.2534 1.3988 1.4053 1.4123 1.0116 1.0103 1.4152 1.4043 1.4044 1.4045 1.4043 1.3953 1.3951 1.3917 1.0881 1.0854 1.3951 1.0833 1.395 1.088 1.3919 1.087 1.3923 1.3921 1.3947 1.395 1.4942 1.0875 1.3948 1.3949 1.0877 1.095 1.0956 1.0951 1.0946 1.0935 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 3 3 3 5 5 6 4 4 4 7 7 8 1 2 27 11 10 26 26 43 14 14 15 13 13 17 1 1 13 2 2 17 14 14 16 15 15 16 13 13 21 14 14 22 10 10 19 20 20 21 11 11 25 25 25 26 23 23 24 12 12 24 9 9 23 26 26 27 24 24 24 39 39 40 9 9 9 45 45 46 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 10 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 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 5 6 15 6 15 15 7 8 16 8 16 16 38 42 30 21 23 43 44 44 15 19 19 17 20 20 13 18 18 17 18 18 16 31 31 16 32 32 21 33 33 22 34 34 19 22 22 21 35 35 25 27 27 26 29 29 24 36 36 24 28 28 23 28 28 27 37 37 39 40 41 40 41 41 45 46 47 46 47 47 107.276 108.4138 104.8357 121.1235 107.5616 106.5147 106.9495 108.0834 105.2264 120.6526 107.9922 106.952 115.4379 115.3812 117.0052 109.9928 109.9707 119.6176 121.0432 119.3391 119.2801 119.2736 121.4463 119.2729 119.2786 121.4485 122.846 116.4739 120.6801 119.9501 119.9946 120.0553 120.6753 119.2281 120.0948 120.0364 121.0454 118.9129 120.6782 123.2689 115.9839 120.6843 120.5495 118.7662 120.0159 119.9387 120.0454 120.0399 119.401 120.5591 119.2199 120.3973 120.3827 119.9999 118.8981 121.102 119.8083 119.7398 120.4519 120.7554 119.2441 120.0006 120.957 119.2353 119.8077 120.0008 120.3547 119.6444 110.5453 111.8028 110.5421 107.1681 109.4922 107.1656 110.7112 108.2309 110.4883 108.594 110.0884 108.6618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 15 3 3 5 5 6 6 7 8 16 4 4 7 7 8 8 30 30 27 27 27 21 11 11 10 10 43 43 44 44 15 15 19 19 14 14 19 19 14 14 15 15 13 13 20 20 13 13 17 17 1 1 13 13 2 2 18 18 2 2 17 17 13 13 33 33 14 14 34 34 10 10 19 19 11 11 27 27 11 11 25 25 26 26 29 29 25 25 29 29 25 25 25 26 26 26 12 12 24 24 9 9 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 3 3 3 15 15 15 15 15 15 4 4 4 16 16 16 16 16 16 27 27 30 30 30 11 21 21 23 23 26 26 26 26 14 14 14 14 15 15 15 15 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 27 25 25 25 25 26 26 26 26 29 29 29 29 29 29 28 28 28 28 28 28 28 28 38 38 38 13 18 13 18 13 18 42 42 42 17 18 17 18 17 18 23 28 45 46 47 23 19 22 25 27 24 28 24 28 17 20 17 20 1 18 1 18 21 33 21 33 16 31 16 31 22 34 22 34 16 32 16 32 14 31 14 31 15 32 15 32 10 22 10 22 21 35 21 35 20 35 20 35 24 36 24 36 9 28 9 28 23 36 23 36 12 28 12 28 39 40 41 39 40 41 27 37 27 37 26 37 26 37 -52.527 175.0921 61.6315 69.9237 -109.9999 -176.1184 3.9579 -44.8708 135.2055 -52.9089 175.7765 61.7753 -89.9985 89.9278 23.9595 -156.1142 155.2127 -24.861 90.003 -90.0172 -60.1791 -179.0895 62.0476 179.9884 89.9933 -89.9943 -90.0031 89.9737 179.9674 -0.0502 0.0648 -179.9528 0.0006 179.9861 -179.9948 -0.0093 -179.9179 0.0026 0.0773 179.9978 -0.0005 176.8555 -179.9957 -3.1397 -0.0007 179.5177 -179.9859 -0.4675 0.0147 -179.986 179.9999 -0.0008 179.9197 0.7728 -0.0057 -179.1527 179.9239 0.4097 -0.0024 -179.5166 -179.9206 -0.7556 0.0056 179.1707 -179.9827 0.005 2.9414 -177.0709 -0.0104 -179.9623 179.9904 0.0384 179.9881 -0.0606 0.0004 179.9518 179.9723 -0.0832 -0.0045 179.9399 0.0064 -179.9733 179.9829 0.0033 0.001 -179.9431 -179.9994 0.0565 179.986 0.0037 -0.0135 -179.9958 -119.3001 0.0035 119.3018 60.6995 -179.9969 -60.6986 -179.9875 0.0676 -0.0049 -179.9498 -179.9786 -0.0333 0.0014 179.9467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 282 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 47 47 47 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= 24753 NPrTT= 125929 LenC2= 18173 LenP2D= 54249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 2.59D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00141 0.00291 0.00509 0.00762 0.00894 0.01287 0.01495 0.01530 0.01613 0.01670 0.01756 0.01787 0.01833 0.01971 0.01997 0.02013 0.02049 0.02073 0.02085 0.02099 0.02109 0.02139 0.02140 0.02158 0.02165 0.02172 0.02176 0.02195 0.02202 0.02206 0.02262 0.02434 0.02920 0.05665 0.07084 0.07261 0.07536 0.10209 0.10391 0.10743 0.11076 0.11789 0.12463 0.13545 0.14958 0.15141 0.15746 0.15886 0.15934 0.15986 0.15995 0.15999 0.16001 0.16004 0.16009 0.16022 0.16028 0.16086 0.16156 0.16229 0.16263 0.16504 0.17038 0.17858 0.19253 0.20715 0.22201 0.22690 0.23057 0.23449 0.23596 0.23917 0.24405 0.24454 0.24656 0.24936 0.24974 0.25017 0.25088 0.25334 0.26513 0.26714 0.27763 0.29520 0.30239 0.30593 0.32927 0.33214 0.34180 0.34239 0.34264 0.34325 0.34419 0.34559 0.35028 0.35043 0.35085 0.35126 0.35185 0.35379 0.35755 0.38682 0.39614 0.41648 0.41960 0.42062 0.42356 0.43394 0.43693 0.43739 0.44165 0.45076 0.45129 0.45651 0.45697 0.45731 0.45926 0.46061 0.46123 0.46381 0.46532 0.46622 0.47557 0.48009 0.49546 0.50221 0.51531 0.52363 0.59207 0.76890 0.82438 0.91448 0.94261 0.94330 RFO step: Lambda=-8.75324659D-08. 1 2 0.00098731 0.00000038 0.00000028 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.51296 3.05493 3.05889 3.56831 3.51169 3.05627 3.05617 3.52544 1.89284 1.89304 2.63680 2.79368 2.49773 2.70657 2.64139 2.61730 1.92158 1.92041 2.76187 2.71470 2.68657 2.69581 2.71049 2.62221 2.62370 2.67659 2.07069 2.07096 2.66343 2.06483 2.62563 2.06987 2.71393 2.06817 2.71797 2.74756 2.63407 2.72443 2.86522 2.07020 2.68661 2.65606 2.07012 2.09538 2.08214 2.09541 2.08618 2.07945 2.09071 1.91208 1.88140 1.65709 2.08211 1.89794 1.98454 1.90285 1.88906 1.66874 2.11107 1.90932 1.93072 1.87405 1.87731 2.07655 1.96626 2.08571 2.10775 2.11226 2.06306 2.01780 2.08554 2.17984 2.09629 2.07511 2.11175 2.11633 1.98127 2.18559 2.06042 2.06158 2.16116 2.08118 2.10360 2.09827 2.02427 2.12582 2.13293 2.09612 2.12078 2.06621 2.10505 2.07294 2.10519 2.17865 2.00296 2.10148 2.10296 2.12480 2.05535 1.94591 2.29298 2.03967 2.04866 2.12952 2.10481 2.17217 2.01186 2.09802 2.09657 2.09602 2.09037 2.21597 1.98837 2.07802 2.13412 2.10458 2.04415 1.95495 1.93356 1.95280 1.87065 1.87837 1.86920 1.91498 1.82536 1.92003 1.93531 1.94312 1.92160 1.25251 -1.03828 -3.07763 1.24208 -1.89798 -3.07606 0.06707 -0.71099 2.43214 1.32678 -1.00064 -2.98839 -1.67223 1.47680 0.29037 -2.84379 2.65800 -0.47616 0.91162 -2.27439 -1.22759 2.97890 0.91579 3.11567 0.17055 -2.98628 -2.97253 0.06038 3.12115 -0.04334 -0.00364 3.11505 -0.00016 3.13397 3.13865 -0.01041 -3.14079 -0.00092 0.00376 -3.13956 0.00782 -3.12003 -3.13684 0.01850 -0.00539 -3.12957 -3.13935 0.01965 0.00146 -3.14102 3.13551 -0.00697 -3.13605 -0.01377 0.00715 3.12943 -3.12115 0.00309 0.01255 3.13679 3.12054 -0.00165 -0.01316 -3.13535 3.12917 0.00362 -0.02574 3.13189 0.01004 3.13814 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0.00000 0.00006 0.00007 0.00003 -0.00006 0.00004 -0.00005 -0.00010 -0.00001 -0.00011 -0.00002 0.00044 0.00044 0.00045 0.00045 0.00045 0.00046 0.00012 0.00011 0.00002 0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00031 0.00005 0.00003 0.00016 -0.00022 0.00016 0.00007 -0.00014 0.00000 0.00000 -0.00005 -0.00022 0.00011 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00000 0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00005 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00018 -0.00036 0.00011 0.00003 -0.00014 0.00019 0.00021 -0.00038 0.00016 0.00011 -0.00011 0.00002 -0.00006 0.00009 0.00013 -0.00007 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00008 0.00005 0.00003 0.00014 -0.00011 -0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00014 -0.00007 -0.00007 0.00004 -0.00001 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00009 -0.00007 -0.00001 0.00002 0.00004 -0.00006 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00007 0.00005 0.00009 -0.00009 -0.00004 -0.00008 0.00120 0.00130 0.00114 -0.00066 -0.00061 -0.00045 -0.00040 -0.00037 -0.00032 0.00168 0.00167 0.00168 0.00031 0.00021 0.00057 0.00048 0.00064 0.00055 -0.00035 -0.00029 -0.00048 -0.00044 -0.00042 0.00003 0.00066 0.00072 -0.00006 -0.00010 0.00016 0.00005 -0.00022 -0.00033 -0.00011 0.00001 -0.00027 -0.00015 0.00024 0.00018 0.00040 0.00035 0.00016 0.00009 0.00000 -0.00007 -0.00003 0.00011 -0.00016 -0.00001 0.00006 0.00006 0.00018 0.00018 -0.00014 -0.00007 -0.00010 -0.00002 0.00003 -0.00011 0.00013 -0.00002 0.00003 -0.00005 -0.00007 -0.00015 -0.00004 -0.00009 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00002 0.00000 0.00003 -0.00014 0.00002 -0.00011 0.00005 0.00028 0.00022 0.00024 0.00018 0.00000 -0.00017 0.00001 -0.00015 -0.00006 0.00005 -0.00007 0.00004 0.00076 0.00075 0.00077 0.00077 0.00076 0.00078 0.00013 0.00004 0.00003 -0.00007 -0.00021 -0.00011 -0.00015 -0.00005 3.51264 3.05498 3.05892 3.56847 3.51147 3.05643 3.05624 3.52529 1.89284 1.89304 2.63675 2.79347 2.49784 2.70651 2.64134 2.61730 1.92158 1.92041 2.76189 2.71468 2.68654 2.69582 2.71048 2.62220 2.62371 2.67665 2.07068 2.07096 2.66348 2.06483 2.62564 2.06987 2.71394 2.06818 2.71799 2.74761 2.63406 2.72446 2.86523 2.07021 2.68658 2.65608 2.07013 2.09538 2.08214 2.09541 2.08619 2.07945 2.09073 1.91226 1.88104 1.65720 2.08214 1.89780 1.98474 1.90305 1.88868 1.66890 2.11119 1.90921 1.93074 1.87399 1.87741 2.07668 1.96619 2.08567 2.10775 2.11226 2.06306 2.01779 2.08557 2.17983 2.09630 2.07508 2.11179 2.11625 1.98131 2.18562 2.06056 2.06146 2.16114 2.08120 2.10356 2.09830 2.02426 2.12585 2.13291 2.09615 2.12077 2.06619 2.10506 2.07297 2.10515 2.17879 2.00288 2.10142 2.10301 2.12479 2.05531 1.94591 2.29301 2.03964 2.04865 2.12952 2.10482 2.17219 2.01185 2.09798 2.09656 2.09604 2.09037 2.21605 1.98830 2.07801 2.13414 2.10462 2.04409 1.95493 1.93357 1.95282 1.87064 1.87836 1.86920 1.91505 1.82541 1.92012 1.93522 1.94308 1.92152 1.25371 -1.03698 -3.07649 1.24142 -1.89859 -3.07651 0.06667 -0.71136 2.43182 1.32846 -0.99897 -2.98671 -1.67192 1.47701 0.29094 -2.84331 2.65865 -0.47561 0.91127 -2.27467 -1.22807 2.97846 0.91537 3.11569 0.17121 -2.98556 -2.97259 0.06029 3.12131 -0.04329 -0.00386 3.11472 -0.00027 3.13398 3.13838 -0.01056 -3.14056 -0.00074 0.00415 -3.13922 0.00798 -3.11993 -3.13684 0.01843 -0.00542 -3.12946 -3.13951 0.01964 0.00152 -3.14096 3.13569 -0.00679 -3.13620 -0.01384 0.00705 3.12941 -3.12112 0.00297 0.01269 3.13678 3.12057 -0.00170 -0.01323 -3.13550 3.12913 0.00352 -0.02571 3.13186 0.01005 3.13813 -3.13064 -0.00256 -3.13992 0.01466 -0.01278 -3.14138 2.98109 -0.10882 -0.06911 3.12416 0.15115 -2.94406 -3.10386 0.08412 0.00525 3.09277 -3.11533 -0.02781 -3.12087 0.04366 0.00002 -3.11863 -2.10092 -0.01321 2.07127 1.06235 -3.13313 -1.04865 3.13808 -0.03211 -0.02644 3.08655 -3.14078 0.02848 -0.03972 3.12953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.004110 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.322132e-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 R48 R49 1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 18 19 19 20 20 21 22 23 23 24 24 24 25 26 27 28 29 29 29 30 30 30 3 5 6 15 4 7 8 16 38 42 27 30 11 21 23 26 43 44 14 15 19 17 20 18 17 18 31 32 21 33 22 34 22 35 25 27 25 26 29 36 28 28 37 39 40 41 45 46 47 1.859 1.6166 1.6187 1.8883 1.8583 1.6173 1.6173 1.8656 1.0016 1.0018 1.3953 1.4784 1.3217 1.4323 1.3978 1.385 1.0169 1.0162 1.4615 1.4366 1.4217 1.4266 1.4343 1.3876 1.3884 1.4164 1.0958 1.0959 1.4094 1.0927 1.3894 1.0953 1.4362 1.0944 1.4383 1.4539 1.3939 1.4417 1.5162 1.0955 1.4217 1.4055 1.0955 1.1088 1.1018 1.1088 1.104 1.1004 1.1064 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 3 3 3 5 5 6 4 4 4 7 7 8 1 2 27 11 10 26 26 43 14 14 15 13 13 17 1 1 13 2 2 17 14 14 16 15 15 16 13 13 21 14 14 22 10 10 19 20 20 21 11 11 25 25 25 26 23 23 24 12 12 24 9 9 23 26 26 27 24 24 24 39 39 40 9 9 9 45 45 46 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 10 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 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 5 6 15 6 15 15 7 8 16 8 16 16 38 42 30 21 23 43 44 44 15 19 19 17 20 20 13 18 18 17 18 18 16 31 31 16 32 32 21 33 33 22 34 34 19 22 22 21 35 35 25 27 27 26 29 29 24 36 36 24 28 28 23 28 28 27 37 37 39 40 41 40 41 41 45 46 47 46 47 47 109.554 107.7963 94.9442 119.2963 108.7441 113.706 109.0251 108.2351 95.6117 120.9555 109.3958 110.6222 107.375 107.5621 118.9774 112.6584 119.5024 120.7654 121.0234 118.2045 115.6114 119.4927 124.8957 120.1088 118.8953 120.9944 121.2567 113.5182 125.2251 118.0534 118.1196 123.8254 119.2431 120.5274 120.222 115.9822 121.8003 122.2079 120.0987 121.5117 118.385 120.6106 118.7708 120.6185 124.8272 114.7609 120.4062 120.4909 121.7421 117.7627 111.4924 131.3782 116.8646 117.3798 122.0125 120.5967 124.456 115.2709 120.2075 120.1245 120.0931 119.7694 126.9655 113.9255 119.0618 122.2759 120.5837 117.1213 112.0105 110.7846 111.8873 107.1802 107.6228 107.0974 109.7202 104.5854 110.0096 110.8852 111.3328 110.0996 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 15 3 3 5 5 6 6 7 8 16 4 4 7 7 8 8 30 30 27 27 27 21 11 11 10 10 43 43 44 44 15 15 19 19 14 14 19 19 14 14 15 15 13 13 20 20 13 13 17 17 1 1 13 13 2 2 18 18 2 2 17 17 13 13 33 33 14 14 34 34 10 10 19 19 11 11 27 27 11 11 25 25 26 26 29 29 25 25 29 29 25 25 25 26 26 26 12 12 24 24 9 9 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 3 3 3 15 15 15 15 15 15 4 4 4 16 16 16 16 16 16 27 27 30 30 30 11 21 21 23 23 26 26 26 26 14 14 14 14 15 15 15 15 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 27 25 25 25 25 26 26 26 26 29 29 29 29 29 29 28 28 28 28 28 28 28 38 38 38 13 18 13 18 13 18 42 42 42 17 18 17 18 17 18 23 28 45 46 47 23 19 22 25 27 24 28 24 28 17 20 17 20 1 18 1 18 21 33 21 33 16 31 16 31 22 34 22 34 16 32 16 32 14 31 14 31 15 32 15 32 10 22 10 22 21 35 21 35 20 35 20 35 24 36 24 36 9 28 9 28 23 36 23 36 12 28 12 28 39 40 41 39 40 41 27 37 27 37 26 37 26 71.7636 -59.4891 -176.3351 71.1658 -108.7462 -176.2454 3.8427 -40.7369 139.3511 76.0188 -57.3323 -171.2224 -95.8116 84.6142 16.637 -162.9372 152.2923 -27.282 52.2321 -130.3128 -70.3359 170.6785 52.471 178.5146 9.7716 -171.1011 -170.3135 3.4596 178.829 -2.4834 -0.2084 178.4792 -0.009 179.5631 179.8314 -0.5965 -179.9541 -0.053 0.2153 -179.8836 0.4481 -178.7643 -179.7274 1.0602 -0.3086 -179.3113 -179.8716 1.1257 0.0836 -179.9674 179.6518 -0.3992 -179.6825 -0.7891 0.4096 179.303 -178.8288 0.1769 0.7192 179.725 178.7936 -0.0948 -0.7541 -179.6426 179.2884 0.2073 -1.4748 179.444 0.5752 179.8022 -179.3729 -0.1459 -179.9017 0.8412 -0.7323 -179.9894 170.812 -6.2362 -3.9534 178.9984 8.644 -168.6947 -177.852 4.8093 0.3011 177.2122 -178.4959 -1.5847 -178.8095 2.4986 0.0054 -178.6865 -120.4174 -0.7999 118.6309 60.8237 -179.5588 -60.1279 179.7913 -1.8419 -1.5164 176.8504 -179.9416 1.6381 -2.2676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.3384999999997 AuxInfo=1/0/N:29,30,20,22,25,17,19,18,28,24,14,21,16,13,26,23,27,15,12,10,11,4,7,8,3,5,6,9,2,1/E:(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1,26.1,27.1/rA:47SSOOO1O1O1O1ON2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;;;s13;s1s13;s2;s14s16;s15s16;s13;s14;s10s19;s20s21;s11;;s23s24;s12s24;s9s23;s26s27;s24;s9;s17;s18;s19;s20;s22;s25;s28;s3;s29;s29;s29;s4;s12;s12;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.391566 0.000000 1.631925 6.216770 0.000000 5.973826 1.634988 6.415482 0.000000 1.452153 5.210945 2.485855 5.759878 0.000000 1.451320 6.376416 2.503156 7.161284 2.528593 0.000000 6.510466 1.455760 7.386838 2.485997 6.478958 7.325547 0.000000 5.299807 1.454627 6.295473 2.503113 4.757490 6.293979 2.528715 0.000000 5.685628 10.079229 5.638176 10.792770 6.968169 4.531148 10.690731 10.384322 0.000000 5.279205 8.147397 5.196363 8.714925 6.723922 4.699423 8.522911 8.856655 3.268183 0.000000 5.691446 8.651962 5.868939 9.407987 7.099652 4.835560 8.954295 9.268595 2.804545 1.253351 0.000000 10.358634 14.189593 10.092465 14.825005 11.706806 9.291275 14.547697 14.738967 4.800672 6.143695 5.601921 0.000000 2.781812 4.554548 3.351005 5.226693 3.913333 3.097839 5.192359 5.170037 5.636438 3.708843 4.280852 9.684324 0.000000 4.080495 4.037772 4.627280 4.719685 5.022061 4.455458 4.333654 4.978295 6.652456 4.207205 4.782836 10.304653 1.415230 0.000000 1.757566 4.022290 2.687196 4.705026 2.595760 2.577896 4.980481 4.301816 6.217375 4.869705 5.375877 10.605401 1.404303 2.432889 0.000000 3.998184 1.746137 4.820176 2.687335 4.208100 4.882812 2.595879 2.578002 8.361514 6.426639 6.948205 12.458032 2.808412 2.432676 2.414021 0.000000 4.544263 2.725337 5.223614 3.492603 5.124373 5.181973 2.946966 3.830045 7.953738 5.611602 6.153702 11.701005 2.432947 1.404474 2.788792 1.395057 0.000000 2.687408 2.723148 3.636162 3.490132 2.822435 3.709228 3.844822 2.925649 7.591970 6.117479 6.618505 11.958722 2.432759 2.808596 1.395258 1.391702 2.414076 0.000000 3.102767 5.958854 3.353081 6.578976 4.490484 2.912703 6.553208 6.536923 4.318848 2.419776 3.036908 8.303558 1.404389 2.432883 2.449929 4.212730 3.712160 3.723845 0.000000 5.214207 5.172733 5.595271 5.774430 6.299643 5.356373 5.179268 6.236660 6.577022 3.691871 4.264936 9.663619 2.432883 1.404318 3.712030 3.723698 2.450043 4.212843 2.788741 0.000000 4.495079 6.767649 4.605271 7.360294 5.884688 4.172347 7.127789 7.527909 4.232278 1.398767 2.173993 7.521419 2.432697 2.808439 3.723690 5.060391 4.212841 4.865400 1.395126 2.414008 0.000000 5.382429 6.436903 5.587723 7.015239 6.661284 5.243468 6.539125 7.399681 5.494788 2.416013 3.033459 8.292667 2.808556 2.432628 4.212787 4.865248 3.723776 5.060565 2.414156 1.395033 1.391864 0.000000 6.725984 10.033777 6.738682 10.748552 8.135295 5.764353 10.356693 10.626661 2.397246 2.179228 1.405339 4.196600 5.598622 6.154573 6.628700 8.318051 7.537808 7.922490 4.277225 5.583195 3.440330 4.273555 0.000000 9.098148 12.268390 8.971968 12.928271 10.512916 8.134524 12.483861 12.947458 4.152409 4.262452 3.690493 2.440432 7.892912 8.291275 8.991224 10.572985 9.672159 10.268878 6.586570 7.489288 5.572943 6.115541 2.411322 0.000000 8.004902 10.909632 7.978904 11.595556 9.427898 7.102943 11.096721 11.615369 3.666136 3.029854 2.413276 3.712939 6.596107 6.929766 7.746789 9.228496 8.301166 8.984919 5.339565 6.116037 4.262351 4.754724 1.392322 1.394728 0.000000 9.087414 12.789172 8.889876 13.445937 10.459019 8.038816 13.136794 13.351433 3.654004 4.765297 4.189634 1.412337 8.298771 8.903088 9.248628 11.061337 10.296885 10.589262 6.928137 8.275605 6.130560 6.914400 2.784344 1.394991 2.415966 0.000000 6.707245 10.659212 6.625295 11.361009 8.061327 5.624482 11.130004 11.110271 1.362730 3.044458 2.427527 3.700827 6.152912 6.952177 6.969169 8.925623 8.319417 8.328738 4.782086 6.596218 4.280983 5.350645 1.392134 2.789760 2.416046 2.415959 0.000000 7.980469 12.046437 7.792983 12.718513 9.307229 6.881564 12.513639 12.496509 2.379000 4.272997 3.699973 2.421734 7.526653 8.310192 8.330775 10.309872 9.688007 9.700135 6.143492 7.886457 5.587372 6.589680 2.411321 2.416014 2.789752 1.394774 1.394924 0.000000 10.449543 13.271842 10.310883 13.905955 11.876990 9.533954 13.370856 14.042453 5.646476 5.401297 4.900860 2.889812 9.026887 9.257722 10.208887 11.616696 10.608638 11.436745 7.780575 8.298008 6.636629 6.942441 3.771142 1.494189 2.488383 2.516352 4.283770 3.793480 0.000000 5.676685 10.089436 5.976455 10.974235 6.813454 4.321742 10.688067 10.239945 1.426063 4.154808 3.423380 5.514337 5.898162 6.944905 6.313204 8.437754 8.145528 7.614250 4.749780 7.003758 4.860796 6.070409 3.236176 4.965446 4.468845 4.454300 2.378133 3.215798 6.421207 0.000000 5.632137 2.869928 6.269695 3.538275 6.172412 6.242577 2.574272 4.172185 8.780098 6.223633 6.752390 12.274670 3.416956 2.156167 3.876908 2.156987 1.088138 3.400414 4.585727 2.680031 4.845051 4.069889 8.128280 10.135586 8.752358 10.873861 9.027321 10.374127 10.954849 8.996406 0.000000 2.813109 2.845515 3.791679 3.512536 2.370697 3.975121 4.162609 2.536421 8.205430 7.029706 7.504085 12.722231 3.421455 3.893761 2.164885 2.139029 3.390255 1.085365 4.611077 5.298046 5.839068 6.123103 8.766471 11.142192 9.891122 11.375321 9.056157 10.408269 12.358678 8.142365 4.286268 0.000000 2.720812 6.623151 2.797166 7.211129 4.171884 2.277452 7.360306 7.028301 3.604763 2.581017 3.102962 7.913619 2.194348 3.437632 2.747485 4.897990 4.620368 4.135881 1.083342 3.869329 2.108163 3.366187 4.123233 6.464395 5.345750 6.587139 4.308985 5.637441 7.774811 4.047491 5.562815 4.848813 0.000000 6.195065 5.273634 6.591586 5.826842 7.190898 6.392783 4.999297 6.474238 7.545467 4.556623 5.076421 10.332695 3.425629 2.170073 4.598750 4.092222 2.702758 4.863756 3.876591 1.088043 3.391200 2.142627 6.341836 8.059343 6.696382 8.965661 7.455529 8.700524 8.714809 7.968238 2.473353 5.929984 4.956556 0.000000 6.438403 7.320434 6.575535 7.862869 7.737925 6.221480 7.280193 8.352009 5.825194 2.656980 3.157158 7.967973 3.895479 3.411759 5.299664 5.827514 4.595993 6.118587 3.403061 2.148584 2.158049 1.086964 4.186172 5.666849 4.340668 6.635805 5.422865 6.533070 6.297879 6.480767 4.755660 7.188776 4.258467 2.452259 0.000000 8.265338 10.624898 8.300763 11.307143 9.686446 7.467142 10.683677 11.430554 4.544149 3.132424 2.633004 4.596932 6.518761 6.627948 7.774321 8.999779 7.954378 8.921103 5.389043 5.645554 4.150957 4.317804 2.150234 2.159959 1.087518 3.404572 3.398525 3.877245 2.693590 5.280889 8.282534 9.889006 5.608814 6.078110 3.703399 0.000000 8.224760 12.624110 7.981395 13.284393 9.478153 7.090445 13.180123 12.981159 2.609891 5.096692 4.576215 2.650746 8.118111 9.021707 8.784948 10.891652 10.377751 10.168567 6.744439 8.718244 6.361541 7.463392 3.395144 3.404150 3.877450 2.159136 2.151714 1.087713 4.673100 3.281358 11.127882 10.793928 6.097237 9.585236 7.493374 4.964929 0.000000 2.240120 5.917971 0.986135 5.882901 2.719788 3.384179 7.152672 6.033438 6.527610 5.792209 6.581262 10.855000 3.658825 4.755991 2.918811 4.671989 5.168386 3.570616 3.896448 5.777000 5.097095 5.921144 7.487426 9.681168 8.667389 9.654602 7.449301 8.607932 10.971983 6.934510 6.163890 3.634810 3.534835 6.694111 6.907357 8.922611 8.820597 0.000000 11.129874 14.001103 11.083177 14.718014 12.533148 10.123104 14.070296 14.724861 6.122375 6.225165 5.563851 2.879439 9.781713 10.026913 10.934266 12.355259 11.363725 12.160516 8.542682 9.085780 7.441181 7.755636 4.405060 2.140095 3.206697 2.834523 4.784920 4.146266 1.094995 6.712877 11.709069 13.066291 8.508886 9.492278 7.124533 3.443466 4.913800 11.791691 0.000000 10.492194 12.878850 10.410218 13.509274 11.923995 9.652746 12.874112 13.727195 6.128025 5.307310 4.859255 3.971802 8.809979 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6.518522 7.247175 3.444144 3.474867 3.884200 2.192271 2.139947 1.095463 4.757814 3.705548 11.331399 12.034054 7.141113 9.300278 6.825880 4.978449 0.000000 2.360336 7.179155 1.001645 6.996356 3.099759 2.971645 8.526914 7.336108 8.223665 5.899038 5.368865 9.641627 4.268460 5.583352 3.664494 5.739843 6.200553 4.532324 4.151034 6.522221 5.348179 6.424826 6.269198 7.295100 6.151105 8.445510 7.574957 8.533745 7.603440 7.776849 7.251094 4.574449 3.480377 7.520269 7.358756 5.308636 9.516905 0.000000 8.652507 13.700854 8.415817 14.098268 9.846929 7.317748 14.575373 14.001907 6.267543 6.838840 5.609987 2.924593 9.185182 10.348798 9.632983 11.893318 11.649274 10.985710 7.879324 10.310813 7.871520 9.182698 4.563278 2.188272 3.288857 2.908321 4.922189 4.239766 1.108826 7.083507 12.538370 11.414793 7.002404 11.299974 9.361689 3.554848 5.008701 7.991096 0.000000 7.181602 12.276904 7.213976 12.790209 8.318864 5.744114 13.187434 12.471075 6.301389 6.089094 4.789590 3.995054 7.909766 9.139945 8.234558 10.512204 10.370309 9.550558 6.698507 9.259789 6.898247 8.260855 4.088560 2.167610 2.650496 3.483207 4.910035 4.644248 1.101821 7.075413 11.300072 9.926799 5.763663 10.285808 8.596037 2.412447 5.622069 6.827265 1.779115 0.000000 8.657904 13.473161 8.781752 14.099447 9.852537 7.167320 14.244313 13.727915 6.280700 6.699545 5.521573 2.913852 9.028090 10.122370 9.519089 11.689498 11.407480 10.845188 7.754431 10.046901 7.696260 8.938587 4.541759 2.186754 3.277466 2.901788 4.929367 4.246542 1.108846 7.341834 12.258347 11.304084 6.952740 10.999493 9.092193 3.523844 5.030676 8.483545 1.789833 1.778182 0.000000 6.745859 2.362248 6.975393 1.001753 6.374841 8.233553 3.125454 2.966282 12.619604 9.771656 10.298121 15.869695 6.222232 5.725677 5.540268 3.654283 4.481777 4.306026 7.584453 6.789845 8.380809 8.022082 11.673990 13.645884 12.262059 14.498449 12.691945 14.036737 14.365194 11.843227 4.470973 4.180241 8.176252 6.778027 8.891133 11.630084 14.807548 7.786064 15.037872 13.711243 15.042239 0.000000 10.890712 15.066781 10.618063 15.526934 12.344449 9.649519 15.589975 15.690154 4.849756 6.962854 6.232953 1.016856 10.388696 11.156613 11.286220 13.211054 12.571825 12.659605 8.976523 10.612067 8.340169 9.265564 4.848306 3.377467 4.515026 2.095971 4.043558 2.642528 3.926398 6.039285 13.227422 13.354163 8.478604 11.374222 8.985314 5.490417 2.461800 10.480728 3.881964 5.011724 3.862749 16.521703 0.000000 10.238390 14.829963 10.057171 15.322111 11.577485 8.888779 15.496494 15.287234 5.704715 7.168801 6.180995 1.016236 10.188899 11.137956 10.897993 12.985968 12.516062 12.272814 8.803070 10.807474 8.428142 9.537735 4.867023 2.659075 4.036384 2.098054 4.566269 3.359472 2.541765 6.827917 13.278127 12.851775 8.130993 11.675743 9.451836 4.780471 3.699403 9.797023 2.379467 3.635841 2.369381 16.298376 1.744566 0.000000 7.188918 9.640935 6.566188 9.769966 8.781699 6.849554 9.961389 10.717494 2.122652 2.103880 2.840520 6.518195 5.360052 5.592117 6.627123 7.883195 6.947339 7.795270 4.226757 4.756890 3.092456 3.466911 3.057055 5.399033 4.448423 5.268962 2.846264 4.151092 6.847838 1.103961 7.394486 8.742736 4.477358 5.372948 3.103925 4.966735 4.505862 6.992848 7.337754 7.068242 7.524979 10.755556 6.752476 7.348359 0.000000 9.004206 11.191031 8.334813 11.283192 10.596585 8.624743 11.361884 12.354195 2.053222 3.746689 4.412167 6.613991 7.091056 7.151718 8.398468 9.495839 8.453601 9.522263 6.005772 6.122405 4.781413 4.864040 4.195954 6.157881 5.539249 5.597817 3.331898 4.248991 7.658404 1.100398 8.755244 10.496628 6.276136 6.517264 4.175352 6.286031 4.142212 8.725705 8.033609 8.099687 8.247070 12.250115 6.572580 7.560664 1.815420 0.000000 8.250160 11.208172 7.372956 11.186998 9.823736 7.819834 11.631148 12.237857 2.128116 3.589106 3.774772 5.787440 6.856481 7.255004 7.990304 9.438058 8.599596 9.213038 5.644013 6.524608 4.719414 5.265960 3.371141 5.107688 4.508108 4.723351 2.727703 3.604961 6.519967 1.106358 9.094870 10.081411 5.628900 7.150203 4.919718 5.219570 3.761457 7.592454 6.750360 6.911745 7.274819 12.161391 5.911061 6.636035 1.825210 1.808771 0.000000 0.2808777 0.0538404 0.0471113 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= 319 319 319 319 320 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 24753 NPrTT= 125929 LenC2= 17937 LenP2D= 53178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.22D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 318 318 318 318 318 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2179.52914675810 -2179.79601076723 -0.266864009130 -2179.13072851853 0.665282248704 -2178.49464227857 0.636086239954 -2180.35311261047 -1.858470331899 -2180.02240994913 0.330702661347 -2180.58636183854 -0.563951889413 -2180.61083642577 -0.024474587232 -2180.61396908888 -0.003132663114 -2180.61571444461 -0.001745355728 -2180.61584276772 -0.000128323106 -2180.61586712359 -0.000024355874 -2180.61587303418 -0.000005910591 -2180.61587319495 -0.000000160766 -2180.61576824116 0.000104953795 -2180.61579922192 -0.000030980765 -2180.61579297307 0.000006248855 -2180.61579961575 -0.000006642688 -2180.61579989132 -0.000000275571 -2180.61579989283 -0.000000001502 -2180.61579989313 -0.000000000300 -2180.61579989321 -0.000000000082 -2180.61579989315 0.000000000058 -2180.61579989 23 2.176616279608e+03 -1.159660953790e+04 4.004404593053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390344 IEndB= 390344 NGot= 939524096 MDV= 939273243 LenX= 939273243 LenY= 939150302 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. 3.34779539e+00 -2.25545555e+00 -1.65596878e+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 46 47 16 16 8 8 8 8 8 8 8 7 7 7 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 -0.018854461 -0.077856136 -0.024086677 0.064300355 0.009144806 -0.035622939 0.036198389 0.005308463 -0.079831715 -0.032927768 0.006404429 -0.080520762 -0.137987023 0.099378980 0.025073364 0.140365641 0.028143670 0.087638939 -0.017519907 -0.151626708 0.072842852 -0.068216587 0.132811485 0.058836609 -0.022358802 0.019330357 -0.026510681 -0.016520014 -0.004045704 -0.034807693 0.012885264 0.005369451 0.036870470 -0.011672062 -0.003301696 0.001799921 0.020272136 0.013691913 -0.002552598 -0.011095557 -0.007437727 0.003842758 -0.043621767 -0.038048845 -0.001319959 0.052397610 -0.013869701 -0.012438756 -0.016246444 -0.002644400 -0.000067076 0.006208578 0.020232576 -0.003412755 0.022008362 -0.001593951 -0.009909619 0.017928693 -0.013770414 -0.002495223 -0.031244507 0.014047530 -0.005849584 -0.014334447 -0.028860542 0.001321577 0.017045596 -0.005188475 0.006668902 -0.004610287 -0.025820973 0.002418232 0.001236216 0.000887330 0.000375919 0.032773017 0.014322592 -0.005560883 0.020073205 -0.001409755 0.003427183 -0.001320262 0.008334502 0.000880168 0.001942344 -0.003704298 -0.000476612 -0.005162271 0.007986662 0.014950912 -0.002701886 -0.005165222 0.002596469 -0.003187296 0.007900608 0.002122128 -0.000617304 0.007442447 0.002886605 -0.003604796 -0.003781116 0.001252012 0.004621709 -0.003196054 -0.000463139 -0.001420626 -0.004646424 0.000320364 -0.000564554 0.005673348 -0.000822985 -0.004168254 0.002006746 -0.004423260 0.008652125 -0.001542007 0.004089160 -0.002319695 -0.003349471 0.000461489 0.007442458 -0.002002229 -0.005985153 -0.000787003 -0.005676110 -0.002676241 0.002421319 0.002144431 -0.000528947 0.003096156 -0.001878855 -0.000445420 -0.002886497 -0.005293540 0.007335522 -0.003594919 0.002837690 -0.003236356 0.007675824 0.002310336 0.006033482 0.151626708 0.033687165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2180.81527352330 -2180.81535809139 -0.000084568093 -2180.81534555152 0.000012539873 -2180.81535693619 -0.000011384669 -2180.81533443258 0.000022503611 -2180.81534978845 -0.000015355874 -2180.81531794578 0.000031842672 -2180.81535231129 -0.000034365508 -2180.81535445012 -0.000002138835 -2180.81535448421 -0.000000034084 -2180.81535448505 -0.000000000839 -2180.81535448533 -0.000000000278 -2180.81535448541 -0.000000000084 -2180.81535448547 -0.000000000062 -2180.81535449 14 2.172423375473e+03 -1.136148052605e+04 3.891005089651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390344 IEndB= 390344 NGot= 939524096 MDV= 939273243 LenX= 939273243 LenY= 939150302 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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0.74203 0.93315 0.92052 0.88065 0.28170 0.20814 0.16111 1.17437 0.81429 0.74961 0.69858 0.89186 0.82852 0.90743 0.15138 0.13182 0.17635 0.50483 0.19829 0.49548 0.17105 0.50248 0.17853 0.51386 0.23187 0.51085 0.22815 0.51066 0.22256 0.50921 0.24177 0.47392 0.14379 0.50737 0.26622 0.50955 0.23550 0.50718 0.26377 0.47319 0.14158 0.49296 0.18539 0.49326 0.16965 0.50241 0.22129 0.51391 0.25454 0.51233 0.27580 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S O O O O O O O N N N 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 0.964888 0.990567 -0.556880 -0.563038 -0.492559 -0.494388 -0.497858 -0.490859 -0.273618 -0.163320 -0.066360 -0.674617 0.525644 0.434956 -0.255774 -0.092646 -0.428997 -0.278997 -0.438605 -0.411756 0.171727 -0.375234 0.015137 0.358008 -0.518445 0.372539 0.313265 -0.549044 -0.836297 -0.524212 0.296876 0.333464 0.318986 0.254262 0.261003 0.266774 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AuxInfo=1/0/N:29,30,20,22,25,17,19,18,28,24,14,21,16,13,26,23,27,15,12,10,11,4,7,8,3,5,6,9,2,1/E:(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1,26.1,27.1/rA:47SSOOO1O1O1O1ON2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;;;s13;s1s13;s2;s14s16;s15s16;s13;s14;s10s19;s20s21;s11;;s23s24;s12s24;s9s23;s26s27;s24;s9;s17;s18;s19;s20;s22;s25;s28;s3;s29;s29;s29;s4;s12;s12;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000103313 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H17N3O7S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 434.3384999999997 0 1 AuxInfo=1/0/N:29,30,20,22,25,17,19,18,28,24,14,21,16,13,26,23,27,15,12,10,11,4,7,8,3,5,6,9,2,1/E:(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1,26.1,27.1/rA:47SSOOO1O1O1O1ON2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;;;s13;s1s13;s2;s14s16;s15s16;s13;s14;s10s19;s20s21;s11;;s23s24;s12s24;s9s23;s26s27;s24;s9;s17;s18;s19;s20;s22;s25;s28;s3;s29;s29;s29;s4;s12;s12;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21153.inp" -scrdir="/scratch/" chk=000103313-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 000103313 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 32 32 16 16 16 16 16 16 16 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000039 0.085930 0.025006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.049081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3117.2367079640 350 812 350 117 117 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.3384999999997 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2.412446 5.622070 6.827265 1.779115 0.000000 8.657904 13.473161 8.781752 14.099446 9.852537 7.167320 14.244313 13.727914 6.280699 6.699545 5.521573 2.913852 9.028089 10.122370 9.519089 11.689497 11.407479 10.845187 7.754430 10.046901 7.696259 8.938586 4.541759 2.186754 3.277466 2.901788 4.929366 4.246542 1.108845 7.341834 12.258347 11.304084 6.952740 10.999492 9.092192 3.523843 5.030675 8.483545 1.789833 1.778182 0.000000 6.745859 2.362248 6.975393 1.001753 6.374840 8.233553 3.125454 2.966282 12.619605 9.771656 10.298120 15.869695 6.222231 5.725677 5.540267 3.654282 4.481777 4.306026 7.584454 6.789844 8.380809 8.022081 11.673990 13.645883 12.262058 14.498448 12.691945 14.036736 14.365194 11.843227 4.470973 4.180240 8.176252 6.778026 8.891133 11.630084 14.807548 7.786064 15.037872 13.711242 15.042238 0.000000 10.890712 15.066781 10.618062 15.526933 12.344449 9.649519 15.589975 15.690154 4.849755 6.962854 6.232953 1.016856 10.388695 11.156613 11.286220 13.211053 12.571824 12.659604 8.976522 10.612067 8.340169 9.265564 4.848306 3.377467 4.515026 2.095971 4.043557 2.642528 3.926399 6.039284 13.227422 13.354163 8.478603 11.374222 8.985314 5.490416 2.461799 10.480727 3.881964 5.011724 3.862749 16.521703 0.000000 10.238390 14.829963 10.057171 15.322111 11.577485 8.888779 15.496494 15.287234 5.704715 7.168801 6.180995 1.016236 10.188899 11.137956 10.897993 12.985968 12.516062 12.272814 8.803070 10.807475 8.428142 9.537735 4.867023 2.659075 4.036384 2.098054 4.566269 3.359473 2.541764 6.827917 13.278128 12.851775 8.130993 11.675744 9.451837 4.780470 3.699403 9.797022 2.379467 3.635841 2.369381 16.298375 1.744566 0.000000 7.188917 9.640935 6.566188 9.769965 8.781698 6.849553 9.961388 10.717494 2.122652 2.103879 2.840520 6.518195 5.360051 5.592117 6.627123 7.883195 6.947339 7.795269 4.226756 4.756890 3.092455 3.466910 3.057055 5.399033 4.448423 5.268962 2.846264 4.151092 6.847838 1.103961 7.394486 8.742736 4.477358 5.372947 3.103925 4.966735 4.505863 6.992848 7.337754 7.068242 7.524978 10.755555 6.752476 7.348359 0.000000 9.004206 11.191032 8.334814 11.283192 10.596585 8.624743 11.361884 12.354195 2.053222 3.746689 4.412167 6.613992 7.091056 7.151718 8.398469 9.495839 8.453601 9.522263 6.005771 6.122406 4.781413 4.864040 4.195954 6.157880 5.539249 5.597817 3.331898 4.248990 7.658404 1.100398 8.755244 10.496628 6.276135 6.517264 4.175352 6.286032 4.142212 8.725705 8.033610 8.099687 8.247069 12.250115 6.572579 7.560664 1.815420 0.000000 8.250159 11.208172 7.372956 11.186997 9.823736 7.819834 11.631148 12.237857 2.128116 3.589106 3.774773 5.787441 6.856480 7.255004 7.990305 9.438058 8.599596 9.213038 5.644012 6.524608 4.719414 5.265959 3.371141 5.107688 4.508108 4.723351 2.727704 3.604960 6.519968 1.106358 9.094870 10.081411 5.628899 7.150202 4.919718 5.219571 3.761458 7.592453 6.750360 6.911746 7.274819 12.161391 5.911060 6.636035 1.825210 1.808772 0.000000 C18H17N3O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.3384999999997 AuxInfo=1/0/N:29,30,20,22,25,17,19,18,28,24,14,21,16,13,26,23,27,15,12,10,11,4,7,8,3,5,6,9,2,1/E:(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,23.1,24.1,26.1,27.1/rA:47SSOOO1O1O1O1ON2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;;;s13;s1s13;s2;s14s16;s15s16;s13;s14;s10s19;s20s21;s11;;s23s24;s12s24;s9s23;s26s27;s24;s9;s17;s18;s19;s20;s22;s25;s28;s3;s29;s29;s29;s4;s12;s12;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808778 0.0538404 0.0471113 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= 24753 NPrTT= 125929 LenC2= 17937 LenP2D= 53178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.22D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 318 318 318 318 318 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2179.65170913218 -2179.93571083075 -0.284001698572 -2178.88994736562 1.045763465129 -2179.41757666693 -0.527629301308 -2180.70739795573 -1.289821288803 -2180.68116709789 0.026230857837 -2180.64072475657 0.040442341326 -2180.81194564108 -0.171220884518 -2180.81451341538 -0.002567774298 -2180.81506459537 -0.000551179991 -2180.81535150830 -0.000286912925 -2180.81536797383 -0.000016465533 -2180.81537283605 -0.000004862220 -2180.81530456393 0.000068272118 -2180.81532365243 -0.000019088497 -2180.81528911456 0.000034537869 -2180.81532587146 -0.000036756902 -2180.81532788739 -0.000002015928 -2180.81532790880 -0.000000021410 -2180.81532791140 -0.000000002604 -2180.81532791149 -0.000000000089 -2180.81532791148 0.000000000013 -2180.81532791142 0.000000000064 -2180.81532791 23 2.172423579847e+03 -1.136148100350e+04 3.891005387778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390916 IEndB= 390916 NGot= 939524096 MDV= 939272671 LenX= 939272671 LenY= 939149730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523272 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= 600000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 4.69D+03 5.62D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 1.10D+03 6.23D+00. 141 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 3.73D+00 1.79D-01. 141 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 4.98D-03 1.19D-02. 121 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 2.13D-06 9.09D-05. 28 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 2.55D-10 1.05D-06. 3 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 5.30D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 716 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 420.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 771.852 -31.651 324.080 7.652 -6.196 166.832 1677.957 -87.529 765.508 29.379 -23.459 363.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8418.300S 2017-07-30T02:19:07.000+02:00 -88.32822 -88.32774 -18.80926 -18.80782 -18.79615 -18.79132 -18.79128 -18.79092 -18.79085 -14.04590 -14.04588 -14.03703 -9.98710 -9.98707 -9.98385 -9.98373 -9.96659 -9.96398 -9.95959 -9.95931 -9.95791 -9.94967 -9.94157 -9.93692 -9.93273 -9.93187 -9.92536 -9.92286 -9.92037 -9.91572 -7.91854 -7.91822 -5.93810 -5.93779 -5.93726 -5.93685 -5.93569 -5.93541 -1.01085 -1.01016 -0.97230 -0.94090 -0.92527 -0.92349 -0.90721 -0.90688 -0.87844 -0.84528 -0.80396 -0.78621 -0.76040 -0.74749 -0.72191 -0.70854 -0.70022 -0.66778 -0.66108 -0.66071 -0.62830 -0.61354 -0.60205 -0.57733 -0.57298 -0.56530 -0.53552 -0.51420 -0.50976 -0.49612 -0.49466 -0.48618 -0.48267 -0.47961 -0.46130 -0.45254 -0.44773 -0.43652 -0.43315 -0.42296 -0.41978 -0.41447 -0.41286 -0.40487 -0.40163 -0.40001 -0.39598 -0.39066 -0.38728 -0.38019 -0.37688 -0.37176 -0.36906 -0.36299 -0.35290 -0.34929 -0.33917 -0.33386 -0.33199 -0.32372 -0.31061 -0.30284 -0.29200 -0.29119 -0.28668 -0.28069 -0.27970 -0.27501 -0.26776 -0.26454 -0.26220 -0.25704 -0.25314 -0.25238 -0.25204 -0.23467 -0.21690 -0.19734 -0.18522 -0.13568 -0.13048 -0.11907 -0.10261 -0.08546 -0.07163 -0.04850 -0.04388 -0.03451 -0.02170 -0.01357 -0.00206 0.00582 0.01241 0.02734 0.03188 0.03774 0.04390 0.04588 0.06787 0.08873 0.09127 0.09459 0.10125 0.10504 0.10565 0.11856 0.12631 0.12840 0.13079 0.13815 0.14747 0.15673 0.15946 0.16089 0.16514 0.17052 0.17765 0.18015 0.18673 0.19299 0.20391 0.20728 0.21844 0.22447 0.22624 0.22970 0.23116 0.23791 0.24370 0.24658 0.26253 0.26735 0.27185 0.27935 0.28401 0.28642 0.29143 0.29626 0.30549 0.30958 0.31897 0.32310 0.32733 0.32815 0.33054 0.33141 0.33945 0.34273 0.35044 0.35394 0.35710 0.36197 0.36787 0.37074 0.37242 0.37801 0.38244 0.38529 0.38647 0.39185 0.39710 0.40153 0.40555 0.41057 0.41695 0.42779 0.42794 0.42954 0.43509 0.44452 0.45294 0.45488 0.46315 0.47549 0.48385 0.49575 0.49777 0.50255 0.51215 0.51578 0.52190 0.53281 0.53520 0.53694 0.55524 0.56162 0.57413 0.58127 0.59086 0.59423 0.59505 0.59934 0.60325 0.60816 0.61167 0.62326 0.62550 0.63317 0.64012 0.64567 0.66440 0.67789 0.68156 0.69170 0.69615 0.69870 0.71661 0.72319 0.73307 0.74106 0.75257 0.75355 0.77341 0.78116 0.78382 0.78970 0.79934 0.80786 0.81314 0.81460 0.82530 0.84474 0.84685 0.85359 0.86528 0.87294 0.87337 0.87915 0.89989 0.91473 0.91720 0.94580 0.95517 0.95996 0.96295 0.97677 0.99349 0.99637 1.00924 1.01480 1.02302 1.02730 1.04204 1.05285 1.06691 1.07237 1.08115 1.09629 1.11085 1.12247 1.13411 1.15285 1.16276 1.17018 1.18568 1.21665 1.21857 1.27604 1.27844 1.28679 1.29915 1.30593 1.35398 1.36977 1.38041 1.38844 1.39891 1.42303 1.45489 1.50075 1.56264 1.59004 1.60237 1.74350 4.99651 5.01607 5.04024 5.05215 5.07129 5.10853 7.28475 7.38074 22.23231 22.26444 22.45221 22.51493 22.52558 22.53967 22.56638 22.58489 22.58834 22.60439 22.64562 22.66073 22.68781 22.69034 22.72447 22.74509 22.76597 22.77382 31.45483 31.49144 31.59504 41.34729 41.34871 41.40019 41.41090 41.44226 41.44855 41.54615 191.51213 191.62795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S O O O O O O O N N N 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 0.964943 0.990636 -0.556912 -0.563054 -0.492552 -0.494399 -0.497897 -0.490851 -0.273630 -0.163412 -0.066448 -0.674549 0.525678 0.434952 -0.255815 -0.092626 -0.429079 -0.278977 -0.438693 -0.411816 0.171901 -0.375271 0.015208 0.358076 -0.518391 0.372300 0.313293 -0.548803 -0.836352 -0.524259 0.296859 0.333502 0.319033 0.254265 0.260978 0.266772 0.248969 0.382287 0.226407 0.254955 0.229054 0.385238 0.321650 0.337069 0.276308 0.231566 0.211888 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 27 28 29 30 S S O O O O O O O N N N C C C C C C C C C C C C C C C C C C 0.964943 0.990636 -0.174625 -0.177816 -0.492552 -0.494399 -0.497897 -0.490851 -0.273630 -0.163412 -0.066448 -0.015830 0.525678 0.434952 -0.255815 -0.092626 -0.132219 0.054525 -0.119660 -0.157551 0.171901 -0.114293 0.015208 0.358076 -0.251620 0.372300 0.313293 -0.299834 -0.125937 0.195502 0.00000 -4.69151881e+00 -6.80126198e-01 1.11743175e+00 7.71851907e+02 -3.16513708e+01 3.24080310e+02 7.65204111e+00 -6.19649957e+00 1.66832467e+02 -6.5639 -3.5708 -1.9320 -0.0016 0.0006 0.0013 8.4275 16.8916 25.3576 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6366 16.8849 25.3207 28.6864 40.9010 42.6715 72.7211 80.6050 84.0296 91.6048 106.1873 119.5896 126.2634 153.8025 158.5407 164.4298 173.2962 180.3613 186.0951 193.5809 202.0543 210.1912 236.1611 238.9411 248.6161 253.3913 269.6268 283.4189 298.1818 302.4062 312.0624 319.0320 326.8923 334.9172 347.4501 393.1196 396.1157 417.3098 422.5606 423.1978 429.9984 440.5690 444.6418 475.0834 488.4394 496.3141 514.7332 522.2552 535.4104 539.2594 558.8125 592.1156 598.0205 605.5674 671.6527 680.2048 688.1648 698.0467 723.8938 742.1827 790.8483 801.8727 804.4628 830.5524 835.1146 840.0630 846.0724 867.0936 903.1910 919.4259 920.7075 936.6858 941.6996 947.6747 962.8744 966.3537 974.2176 993.0064 999.7213 1046.5876 1047.3516 1048.3199 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