Gaussian 09 GINC-KIMIK2064 CBGUSER 000060880 EM64L-G09RevD.01 4-Jun-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 377.6992999999997 0 1 AuxInfo=1/0/N:13,14,19,26,27,23,24,17,16,21,25,18,28,22,12,15,11,10,20,9,1,7,8,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.3,22.1,23.1,26.2/rA:46ClOON2NNN1N1CCCC3CCC3C3C3C3C3C3C2C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s11;s9;s9;s2s12;s12;s15;s16;s17s18;s4s5s6;s7s18;s5;s22;s22;s6s8;s23;s24;s1s26s27;s10;s11;s13;s13;s13;s14;s14;s14;s16;s3;s17;s19;s5;s6;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27505.inp" -scrdir="/scratch/" chk=000060880.chk nprocshared=4 mem=3GB #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 000060880 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 35 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 22 22 23 23 24 24 26 26 27 27 28 9 15 10 38 11 20 20 22 41 20 25 42 21 25 10 13 14 11 29 12 30 15 16 31 32 33 34 35 36 17 18 37 19 39 19 21 40 23 24 26 43 27 44 28 45 28 46 1.7209 1.4399 1.3686 1.4333 0.9723 1.4695 1.2892 1.3866 1.4129 1.0166 1.4435 1.3427 1.012 1.162 1.1605 1.5465 1.5395 1.5395 1.5321 1.097 1.5054 1.0978 1.3987 1.4038 1.0942 1.0966 1.0949 1.0965 1.0958 1.0949 1.3985 1.3951 1.0889 1.3937 1.0872 1.3918 1.4286 1.0873 1.3935 1.3936 1.395 1.0869 1.3949 1.0834 1.3949 1.0869 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 20 20 22 20 20 25 2 2 2 10 10 13 3 3 3 9 9 11 4 4 4 10 10 12 11 11 15 9 9 9 31 31 32 9 9 9 34 34 35 2 2 12 12 12 18 15 15 19 16 16 19 17 17 18 4 4 5 5 5 23 22 22 26 22 22 27 23 23 28 24 24 28 1 1 26 2 3 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 15 38 20 22 41 41 25 42 42 10 13 14 13 14 14 9 11 29 11 29 29 10 12 30 12 30 30 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 12 17 17 18 37 37 19 39 39 19 21 21 18 40 40 5 6 6 23 24 24 26 43 43 27 44 44 28 45 45 28 46 46 26 27 27 116.9679 107.7673 116.9609 129.5948 117.2128 113.1859 117.1632 121.2217 120.3638 111.8358 108.5928 105.2818 112.5339 110.6434 107.6094 110.3186 106.7027 105.9742 112.9019 109.1648 111.5305 109.0958 111.8102 112.6881 111.2825 110.232 101.5947 121.5628 119.5551 118.8796 112.3358 110.6291 111.3814 105.4628 108.4992 108.2816 110.9341 111.2775 111.5123 105.871 108.4304 108.6052 124.0242 115.6612 120.3045 120.7174 119.3691 119.9129 120.2583 120.3413 119.399 119.9338 120.047 120.0191 119.8954 119.1653 120.9392 127.1578 118.1533 114.6088 119.9093 119.9027 120.1881 119.905 120.8386 119.2564 119.9028 123.1302 116.937 120.0014 119.1989 120.7998 120.003 119.227 120.7686 120.0012 119.999 119.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 A81 A82 7 6 7 6 21 25 21 25 18 8 18 8 1 1 1 1 -1 -1 -2 -2 179.9906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.5079 180.0051 179.8911 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 15 9 9 38 38 38 20 20 20 11 11 22 22 41 41 20 20 41 41 25 25 42 42 2 2 2 13 13 13 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 10 10 10 13 13 13 3 3 3 9 9 9 29 29 29 4 4 10 10 30 30 11 11 16 16 11 11 15 15 2 2 12 12 12 12 37 37 15 15 39 39 16 16 21 21 5 5 24 24 5 5 23 23 22 22 43 43 22 22 44 44 23 23 45 45 24 24 46 46 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 9 9 9 15 15 10 10 10 11 11 11 20 20 20 20 20 20 22 22 22 22 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 13 14 12 17 9 11 29 10 12 30 5 6 4 6 4 6 23 24 23 24 4 5 4 5 3 11 29 3 11 29 3 11 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 12 30 4 12 30 4 12 30 15 16 15 16 15 16 2 17 2 17 18 37 18 37 19 39 19 39 19 21 19 21 18 40 18 40 17 40 17 40 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 1 27 1 27 1 26 1 26 -42.734 82.0425 -162.9462 16.2041 -164.957 -172.1436 64.8752 -54.1012 87.9713 -148.5066 -34.8069 -176.5555 -0.0006 -20.4428 162.898 160.557 -16.1022 170.827 -9.1656 -10.1403 169.8672 143.9738 -39.0457 -23.289 153.6915 -65.1917 54.0917 178.7444 172.2522 -68.4645 56.1882 51.8333 171.1166 -64.2307 -58.2839 59.2747 179.7617 66.0794 -176.3619 -55.8749 -171.7699 -54.2112 66.2758 -59.6053 57.9881 179.4223 179.399 -63.0076 58.4267 56.0845 173.6779 -64.8878 -151.9852 84.18 -27.7485 86.6609 -37.1739 -149.1025 -36.6911 -160.5259 87.5456 -111.1906 69.3894 11.0885 -168.3314 128.3974 -51.0226 0.6049 -178.1829 -179.9713 1.2409 178.811 -0.9107 -0.6246 179.6538 -179.984 0.4463 -1.0986 179.3317 -0.1451 179.7554 179.575 -0.5244 0.3146 -179.5767 179.8883 -0.003 0.3037 -179.8071 -179.5969 0.2924 -179.9838 -0.0317 0.0087 179.9609 179.9931 -2.0619 0.0006 177.9455 -0.0184 179.978 -179.9713 0.0251 -0.0003 179.5787 -178.0699 1.5091 179.9618 0.0188 -0.0346 -179.9776 -179.9525 -0.0094 0.4751 -179.5818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111326 LenC2= 18095 LenP2D= 55738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.04D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00249 0.00284 0.00616 0.00696 0.00888 0.01103 0.01261 0.01569 0.01631 0.01786 0.01889 0.01967 0.02049 0.02072 0.02110 0.02139 0.02141 0.02155 0.02156 0.02157 0.02159 0.02163 0.02167 0.02172 0.02175 0.02180 0.02190 0.02528 0.02884 0.03905 0.04266 0.04484 0.05252 0.05300 0.05362 0.05573 0.05614 0.05670 0.06299 0.06595 0.06878 0.07213 0.07585 0.07827 0.08880 0.09512 0.13417 0.13960 0.15443 0.15550 0.15785 0.15954 0.15961 0.15975 0.15997 0.15999 0.16002 0.16005 0.16035 0.16077 0.16135 0.16261 0.17036 0.17485 0.18241 0.19154 0.20612 0.21934 0.22075 0.22358 0.22591 0.23083 0.23228 0.23555 0.23675 0.23890 0.24538 0.24998 0.25334 0.25803 0.26981 0.28774 0.29530 0.29792 0.30329 0.31039 0.32523 0.33562 0.33731 0.34088 0.34115 0.34228 0.34273 0.34359 0.34656 0.34907 0.34999 0.35131 0.35137 0.35156 0.35167 0.35198 0.35697 0.35901 0.38379 0.39094 0.40007 0.41007 0.41520 0.41864 0.42333 0.42760 0.44448 0.44909 0.45602 0.46146 0.46199 0.46428 0.46484 0.46676 0.46840 0.47796 0.48046 0.52698 0.55170 0.55871 0.57921 0.69477 1.05723 1.19952 1.26735 RFO step: Lambda=-1.71277620D-07. 1 2 0.00078142 0.00000040 0.00000018 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.44696 2.86805 2.66216 2.81486 1.87257 2.78493 2.47912 2.62509 2.68695 1.93587 2.73049 2.54904 1.98582 2.26103 2.27096 2.93630 2.91840 2.89930 2.98744 2.08406 2.88283 2.11495 2.68022 2.65685 2.08472 2.08493 2.08677 2.08400 2.08500 2.08375 2.66580 2.68731 2.06653 2.65787 2.06675 2.69189 2.71879 2.06775 2.68824 2.68297 2.66086 2.07341 2.66810 2.06080 2.66266 2.06643 2.65799 2.06733 1.97882 1.90972 2.09141 2.25966 2.01967 2.00356 2.15589 2.04068 2.07830 1.90554 1.90728 1.81073 1.91131 1.98174 1.94375 1.97544 1.88231 1.80401 2.00451 1.88792 1.89783 1.96465 1.93797 1.92303 1.98832 1.81054 1.82927 2.06775 2.13397 2.07378 1.96375 1.91019 1.91754 1.89303 1.88597 1.89182 1.90942 1.94712 1.93298 1.87834 1.90451 1.89022 2.09038 2.07054 2.12226 2.10132 2.07602 2.10572 2.08231 2.08081 2.12002 2.09161 2.09878 2.09277 2.09440 2.10058 2.08810 2.15637 2.15720 1.96959 2.03619 2.16182 2.08508 2.10671 2.09748 2.07898 2.09134 2.07850 2.11331 2.07541 2.10253 2.10524 2.08979 2.09331 2.10008 2.07899 2.08618 2.11801 3.14398 3.12637 3.13797 3.14082 -1.06112 1.02897 3.10381 0.68336 -2.46386 0.85578 -1.38144 2.89379 1.23481 -2.79562 -0.77684 3.05851 -0.09163 -0.08856 3.06076 3.08049 -0.05338 -3.02287 0.13399 0.09148 -3.03486 2.96157 -0.18776 -0.31977 2.81409 -1.55075 0.62144 2.74448 2.64484 -1.46616 0.65688 0.46013 2.63232 -1.52782 -1.24582 0.86005 2.93536 0.84071 2.94658 -1.26130 3.04719 -1.13013 0.94518 -1.20324 0.87308 2.97999 3.01358 -1.19328 0.91363 0.84636 2.92268 -1.25360 -1.70897 2.34782 0.36954 2.35375 0.12736 -1.85092 0.23611 -1.99028 2.31463 -2.79827 0.47790 -0.55819 2.71798 1.40887 -1.59814 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0.00022 0.00016 0.00032 0.00002 -0.00017 -0.00012 0.00014 -0.00005 0.00000 0.00037 0.00018 0.00023 -0.00022 -0.00016 0.00009 0.00015 -0.00011 -0.00004 0.00000 0.00011 -0.00006 0.00005 -0.00008 -0.00011 -0.00002 -0.00005 0.00006 0.00005 -0.00005 -0.00006 -0.00001 0.00002 0.00002 0.00005 0.00002 -0.00008 0.00004 -0.00007 0.00000 0.00011 -0.00002 0.00008 -0.00009 -0.00015 0.00004 -0.00002 0.00006 0.00007 -0.00008 -0.00007 0.00002 -0.00006 0.00008 0.00000 0.00007 0.00004 0.00006 0.00003 -0.00001 -0.00003 0.00007 0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00010 -0.00001 -0.00037 -0.00004 -0.00003 -0.00011 -0.00008 -0.00006 0.00001 0.00014 0.00000 -0.00016 0.00000 0.00002 0.00009 -0.00007 0.00003 0.00021 0.00003 0.00001 -0.00002 -0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 0.00011 -0.00012 0.00011 0.00002 0.00001 -0.00019 0.00001 0.00006 0.00002 -0.00003 0.00007 0.00001 -0.00012 -0.00013 0.00016 0.00011 -0.00010 -0.00004 0.00003 0.00018 -0.00004 -0.00007 0.00003 -0.00018 0.00005 0.00007 -0.00004 -0.00004 0.00005 0.00004 -0.00007 0.00002 0.00000 -0.00004 -0.00001 0.00010 0.00002 -0.00005 -0.00008 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00011 -0.00008 -0.00003 0.00005 -0.00006 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00002 -0.00008 -0.00092 0.00002 0.00015 0.00000 -0.00013 -0.00021 -0.00126 -0.00115 -0.00130 0.00030 0.00046 0.00046 0.00010 0.00035 0.00050 0.00028 0.00026 0.00004 -0.00061 -0.00071 -0.00037 -0.00048 0.00015 0.00037 -0.00130 -0.00107 0.00015 0.00017 0.00012 0.00006 0.00008 0.00002 0.00015 0.00017 0.00012 0.00002 0.00011 0.00004 0.00014 0.00023 0.00016 0.00012 0.00021 0.00014 0.00039 0.00038 0.00049 0.00034 0.00033 0.00044 0.00033 0.00032 0.00043 -0.00031 -0.00044 -0.00041 -0.00019 -0.00032 -0.00029 -0.00010 -0.00023 -0.00020 0.00002 0.00007 0.00026 0.00030 0.00009 0.00014 0.00000 0.00007 -0.00005 0.00003 -0.00004 -0.00005 0.00000 -0.00001 0.00003 0.00002 -0.00005 -0.00005 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00007 0.00004 -0.00007 -0.00001 0.00010 -0.00002 0.00008 -0.00010 -0.00013 0.00000 -0.00003 0.00005 0.00010 -0.00005 0.00000 0.00004 -0.00004 0.00007 -0.00001 0.00006 0.00004 0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00005 -0.00003 -0.00002 -0.00001 0.00000 3.44696 2.86795 2.66216 2.81449 1.87253 2.78490 2.47901 2.62501 2.68689 1.93588 2.73063 2.54904 1.98567 2.26103 2.27098 2.93639 2.91834 2.89933 2.98766 2.08408 2.88284 2.11493 2.68019 2.65688 2.08470 2.08494 2.08677 2.08401 2.08499 2.08375 2.66582 2.68730 2.06652 2.65783 2.06675 2.69189 2.71879 2.06775 2.68825 2.68295 2.66086 2.07341 2.66809 2.06080 2.66266 2.06643 2.65799 2.06733 1.97889 1.90978 2.09152 2.25954 2.01978 2.00359 2.15590 2.04049 2.07831 1.90559 1.90729 1.81070 1.91138 1.98175 1.94364 1.97530 1.88246 1.80412 2.00441 1.88789 1.89786 1.96483 1.93793 1.92296 1.98835 1.81036 1.82932 2.06782 2.13393 2.07374 1.96381 1.91023 1.91747 1.89306 1.88597 1.89178 1.90941 1.94722 1.93300 1.87829 1.90442 1.89024 2.09039 2.07051 2.12228 2.10134 2.07598 2.10573 2.08232 2.08080 2.12001 2.09162 2.09879 2.09275 2.09438 2.10058 2.08811 2.15648 2.15712 1.96956 2.03624 2.16176 2.08509 2.10671 2.09750 2.07897 2.09133 2.07851 2.11331 2.07541 2.10252 2.10526 2.08979 2.09330 2.10009 2.07899 2.08618 2.11802 3.14392 3.12636 3.13789 3.13990 -1.06110 1.02912 3.10382 0.68322 -2.46407 0.85452 -1.38260 2.89249 1.23511 -2.79516 -0.77638 3.05862 -0.09128 -0.08807 3.06103 3.08075 -0.05334 -3.02348 0.13327 0.09111 -3.03533 2.96171 -0.18739 -0.32107 2.81302 -1.55060 0.62161 2.74459 2.64490 -1.46608 0.65690 0.46029 2.63249 -1.52771 -1.24580 0.86016 2.93540 0.84085 2.94681 -1.26114 3.04730 -1.12992 0.94532 -1.20285 0.87346 2.98048 3.01392 -1.19296 0.91406 0.84669 2.92300 -1.25316 -1.70928 2.34738 0.36913 2.35356 0.12704 -1.85121 0.23602 -1.99050 2.31443 -2.79825 0.47797 -0.55794 2.71828 1.40896 -1.59800 0.15909 -2.97663 -3.11241 0.03506 2.98817 -0.13617 -0.01836 3.14048 3.12864 -0.00198 -0.01876 3.13380 -0.01375 3.13575 3.11030 -0.02339 -0.01420 -3.13949 3.11617 -0.00912 0.03032 -3.12746 -3.11915 0.00625 -3.13018 0.01717 -0.00305 -3.13888 3.13417 0.00133 0.00814 -3.12470 -0.00284 -3.14015 3.13305 -0.00426 -0.00732 3.13708 3.12535 -0.01345 -3.14040 0.00372 -0.00310 3.14102 -3.13769 0.00136 0.00109 3.14014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000021 0.003951 0.000781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.063413e-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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 22 22 23 23 24 24 26 26 27 27 28 9 15 10 38 11 20 20 22 41 20 25 42 21 25 10 13 14 11 29 12 30 15 16 31 32 33 34 35 36 17 18 37 19 39 19 21 40 23 24 26 43 27 44 28 45 28 46 1.8241 1.5177 1.4088 1.4896 0.9909 1.4737 1.3119 1.3891 1.4219 1.0244 1.4449 1.3489 1.0509 1.1965 1.2017 1.5538 1.5444 1.5342 1.5809 1.1028 1.5255 1.1192 1.4183 1.4059 1.1032 1.1033 1.1043 1.1028 1.1033 1.1027 1.4107 1.4221 1.0936 1.4065 1.0937 1.4245 1.4387 1.0942 1.4226 1.4198 1.4081 1.0972 1.4119 1.0905 1.409 1.0935 1.4065 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 9 10 11 20 20 22 20 20 25 2 2 2 10 10 13 3 3 3 9 9 11 4 4 4 10 10 12 11 11 15 9 9 9 31 31 32 9 9 9 34 34 35 2 2 12 12 12 18 15 15 19 16 16 19 17 17 18 4 4 5 5 5 23 22 22 26 22 22 27 23 23 28 24 24 28 1 1 26 2 3 4 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 28 28 28 15 38 20 22 41 41 25 42 42 10 13 14 13 14 14 9 11 29 11 29 29 10 12 30 12 30 30 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 12 17 17 18 37 37 19 39 39 19 21 21 18 40 40 5 6 6 23 24 24 26 43 43 27 44 44 28 45 45 28 46 46 26 27 27 113.3782 109.4191 119.8289 129.4691 115.7186 114.7958 123.5236 116.9224 119.0778 109.1792 109.2789 103.747 109.5099 113.5453 111.3688 113.1841 107.8482 103.3624 114.8502 108.17 108.7379 112.5664 111.0377 110.1816 113.9225 103.7361 104.8096 118.4735 122.2673 118.8188 112.5149 109.4461 109.8669 108.4627 108.0582 108.3934 109.4018 111.5617 110.7515 107.621 109.1202 108.3019 119.7697 118.633 121.5965 120.3968 118.947 120.6487 119.3073 119.2217 121.4679 119.8406 120.2512 119.9066 120.0002 120.3541 119.6391 123.5511 123.5982 112.8492 116.6649 123.8632 119.4661 120.7059 120.1767 119.1166 119.8249 119.0893 121.0839 118.9122 120.4662 120.6211 119.7361 119.9381 120.3256 119.1173 119.5295 121.353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 A79 A80 A81 7 6 7 21 25 21 18 8 18 1 1 1 -1 -1 -2 180.1367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.128 179.7922 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 15 9 9 38 38 38 20 20 20 11 11 22 22 41 41 20 20 41 41 25 25 42 42 2 2 2 13 13 13 14 14 14 2 2 2 10 10 10 14 14 14 2 2 2 10 10 10 13 13 13 3 3 3 9 9 9 29 29 29 4 4 10 10 30 30 11 11 16 16 11 11 15 15 2 2 12 12 12 12 37 37 15 15 39 39 16 16 21 21 5 5 24 24 5 5 23 23 22 22 43 43 22 22 44 44 23 23 45 45 24 24 46 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 9 9 9 15 15 10 10 10 11 11 11 20 20 20 20 20 20 22 22 22 22 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 13 14 12 17 9 11 29 10 12 30 5 6 4 6 4 6 23 24 23 24 4 5 4 5 3 11 29 3 11 29 3 11 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 12 30 4 12 30 4 12 30 15 16 15 16 15 16 2 17 2 17 18 37 18 37 19 39 19 39 19 21 19 21 18 40 18 40 17 40 17 40 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 1 27 1 27 1 26 1 -60.7977 58.9556 177.8353 39.1534 -141.1689 49.0326 -79.1509 165.8022 70.7492 -160.177 -44.5095 175.24 -5.2499 -5.0743 175.3684 176.4988 -3.0584 -173.1975 7.6768 5.2412 -173.8844 169.6852 -10.7578 -18.3216 161.2354 -88.8514 35.6058 157.247 151.538 -84.0049 37.6364 26.3637 150.8208 -87.5379 -71.3803 49.2772 168.1836 48.169 168.8266 -72.267 174.5909 -64.7516 54.1548 -68.9405 50.0238 170.7409 172.6656 -68.3702 52.3469 48.4928 167.4571 -71.8258 -97.9168 134.5203 21.1732 134.8601 7.2972 -106.0498 13.5283 -114.0346 132.6184 -160.329 27.3818 -31.9821 155.7287 80.7224 -91.5668 9.1151 -170.5528 -178.325 2.0071 171.2117 -7.7993 -1.0519 179.9371 179.2564 -0.1147 -1.0721 179.5568 -0.7871 179.665 178.2069 -1.3411 -0.8157 -179.8756 178.5409 -0.519 1.7375 -179.1958 -178.713 0.3537 -179.3408 0.9911 -0.1747 -179.8428 179.5717 0.0704 0.4692 -179.0321 -0.165 -179.9151 179.5066 -0.2435 -0.4228 179.7388 179.0684 -0.7701 -179.9305 0.215 -0.1808 179.9648 -179.7749 0.079 0.0629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 377.6992999999997 AuxInfo=1/0/N:13,14,19,26,27,23,24,17,16,21,25,18,28,22,12,15,11,10,20,9,1,7,8,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.3,22.1,23.1,26.2/rA:46ClOON2NNN1N1CCCC3CCC3C3C3C3C3C3C2C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s11;s9;s9;s2s12;s12;s15;s16;s17s18;s4s5s6;s7s18;s5;s22;s22;s6s8;s23;s24;s1s26s27;s10;s11;s13;s13;s13;s14;s14;s14;s16;s3;s17;s19;s5;s6;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.716748 0.000000 10.490042 2.956537 0.000000 6.953815 3.885724 3.613771 0.000000 5.920990 6.181015 5.416266 2.396690 0.000000 8.196302 5.444709 3.707903 2.345574 2.381825 0.000000 9.605090 6.747847 7.610445 6.320237 7.854149 7.488950 0.000000 8.785214 7.853799 5.923700 4.536726 3.498779 2.503108 8.390850 0.000000 9.226776 1.439904 2.446579 3.250310 5.285164 4.620995 7.579867 7.115740 0.000000 9.142917 2.474204 1.433341 2.445456 4.366354 3.208203 7.307677 5.671521 1.546546 0.000000 8.342825 2.956231 2.379977 1.469550 3.691519 2.636809 5.986519 4.942774 2.565837 1.532150 0.000000 8.592935 2.443699 3.108763 2.463647 4.810270 4.019225 4.849853 6.110751 2.827917 2.507583 1.505374 0.000000 8.024123 2.420138 3.815226 3.155932 4.878598 4.948951 7.867849 7.399221 1.539530 2.566488 3.163655 3.423593 0.000000 10.430484 2.368955 2.860355 4.622541 6.408999 5.603392 8.965835 8.065093 1.539514 2.537854 3.911202 4.256553 2.484815 0.000000 9.264809 1.368556 3.307427 3.493628 5.887190 5.171332 5.382731 7.404885 2.394484 2.814890 2.535147 1.398748 3.103835 3.638593 0.000000 8.482015 3.696773 4.277465 3.115812 5.162722 4.502061 3.503774 6.158526 4.222248 3.811627 2.514304 1.403837 4.657764 5.653720 2.413294 0.000000 9.809433 2.342289 4.544420 4.683673 7.042798 6.421552 4.832618 8.521006 3.641753 4.204759 3.816377 2.426181 4.190078 4.703360 1.398482 2.782638 0.000000 9.063385 4.157703 5.296345 4.406014 6.444828 5.896042 2.590643 7.464354 5.034335 4.928519 3.803594 2.432636 5.437391 6.390525 2.792141 1.395063 2.411094 0.000000 9.712890 3.632570 5.405321 5.053467 7.281988 6.726782 3.500991 8.547445 4.802397 5.085673 4.311667 2.806677 5.244716 5.992780 2.421261 2.412724 1.393720 1.391840 0.000000 6.888010 5.029116 4.113814 1.289209 1.386581 1.443459 7.060105 3.416854 4.215347 3.135027 2.353626 3.583605 4.132754 5.403573 4.702785 4.063953 5.912326 5.415312 6.209356 0.000000 9.277047 5.586012 6.546930 5.392269 7.140735 6.697912 1.162000 7.884083 6.433669 6.219706 4.959144 3.737041 6.763041 7.809468 4.220747 2.446037 3.718354 1.428643 2.442914 6.243582 0.000000 4.508097 6.726960 6.498217 3.089294 1.412892 3.739043 7.912764 4.622326 5.934329 5.300544 4.540503 5.372972 5.207647 7.132302 6.364292 5.576038 7.372903 6.697556 7.517830 2.533010 7.279400 0.000000 4.000103 7.987388 7.702418 4.431744 2.429314 4.783752 9.145330 5.238549 7.103633 6.507892 5.876382 6.755165 6.258495 8.186893 7.705950 6.960086 8.714198 8.054681 8.868953 3.754696 8.576982 1.393499 0.000000 4.000020 6.283384 6.606842 3.005068 2.429362 4.369701 6.952759 5.487434 5.742744 5.344750 4.406817 4.856584 4.917274 7.084621 5.763701 4.894124 6.580768 5.826518 6.607145 3.000165 6.342436 1.393648 2.416024 0.000000 8.419949 6.728381 4.864085 3.466430 2.759371 1.342673 7.884986 1.160460 5.958417 4.524808 3.842657 5.094240 6.257001 6.921127 6.343848 5.307143 7.516208 6.665028 7.654327 2.378219 7.249306 4.042776 4.870722 4.837155 0.000000 2.703297 8.752592 8.826525 5.407947 3.705077 6.077935 9.508157 6.504447 7.968971 7.557894 6.876472 7.559317 6.949633 9.085514 8.426468 7.660243 9.299894 8.602984 9.378575 4.938522 9.021847 2.413716 1.394956 2.789759 6.180538 0.000000 2.703220 7.231347 7.888706 4.316999 3.705087 5.757694 7.423547 6.706415 6.784082 6.583050 5.672276 5.924390 5.771493 8.106501 6.696679 5.847186 7.338876 6.563735 7.277031 4.392300 6.932250 2.413789 2.789770 1.394921 6.154050 2.415924 0.000000 1.720934 8.417579 8.908416 5.361339 4.200056 6.486457 8.725804 7.146555 7.828566 7.590392 6.790228 7.202516 6.735672 9.049470 7.983582 7.179984 8.686152 7.944377 8.666368 5.194810 8.284832 2.787164 2.416072 2.416012 6.728466 1.394864 1.394808 0.000000 8.947627 3.405003 2.030596 2.555739 3.907704 2.864085 8.161606 5.307534 2.170050 1.096997 2.187363 3.444419 2.772949 2.801953 3.848336 4.666748 5.245103 5.871107 6.110320 2.859525 7.108835 4.935929 6.005106 5.239737 4.166841 7.133876 6.502824 7.348834 0.000000 8.933755 3.736202 2.417132 2.146903 3.934704 2.306008 5.864932 4.323730 3.453592 2.171617 1.097778 2.033608 4.228572 4.633196 3.195556 2.616225 4.342919 3.940249 4.640125 2.563778 4.926776 4.946077 6.260951 4.940425 3.307178 7.343142 6.255422 7.340750 2.714525 0.000000 7.177045 2.695213 4.232333 2.645177 4.428742 4.781772 7.059606 7.124273 2.201753 2.895674 2.924846 2.985975 1.094174 3.461042 2.882550 4.011162 3.867406 4.762343 4.704090 3.748690 5.999755 4.567106 5.687920 4.053868 6.020328 6.279629 4.849416 5.917508 3.209020 4.020628 0.000000 8.399979 2.678196 4.615489 4.194131 5.873365 6.045515 8.355391 8.493155 2.182271 3.516126 4.159041 4.164709 1.096608 2.676747 3.526585 5.350107 4.347189 5.917835 5.492778 5.201308 7.248960 6.061097 7.036219 5.658044 7.352675 7.587595 6.330803 7.270387 3.765972 5.221653 1.743437 0.000000 7.786582 3.381476 4.087724 3.235209 4.461231 4.726157 8.655060 7.112498 2.190453 2.802475 3.526341 4.157051 1.094915 2.787512 4.069497 5.372673 5.236671 6.297586 6.241060 3.918740 7.578887 4.822389 5.720565 4.788424 5.993304 6.472027 5.665072 6.447676 2.560207 4.527461 1.776598 1.776140 0.000000 10.674265 2.622675 3.884109 5.359298 7.171332 6.582552 9.354725 9.067908 2.186008 3.498649 4.735509 4.846065 2.696437 1.096482 3.980633 6.203400 4.814246 6.767082 6.175678 6.238256 8.193838 7.744711 8.764139 7.576716 7.914927 9.544874 8.467807 9.410265 3.796763 5.542003 3.683612 2.421035 3.108834 0.000000 11.347123 2.614426 2.567897 5.162977 7.027198 5.874570 9.049120 8.253876 2.189797 2.820992 4.190662 4.463978 3.456627 1.095786 3.814775 5.815351 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24.2085 218.2629 -95.3703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6992999999997 AuxInfo=1/0/N:13,14,19,26,27,23,24,17,16,21,25,18,28,22,12,15,11,10,20,9,1,7,8,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.3,22.1,23.1,26.2/rA:46ClOON2NNN1N1CCCC3CCC3C3C3C3C3C3C2C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s11;s9;s9;s2s12;s12;s15;s16;s17s18;s4s5s6;s7s18;s5;s22;s22;s6s8;s23;s24;s1s26s27;s10;s11;s13;s13;s13;s14;s14;s14;s16;s3;s17;s19;s5;s6;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.778459 0.000000 10.282194 3.288552 0.000000 7.065579 4.244439 3.342068 0.000000 6.059157 6.528128 4.718190 2.380165 0.000000 8.372960 5.303021 2.742997 2.430374 2.361417 0.000000 7.658126 6.852686 8.537451 6.074212 7.498157 8.203246 0.000000 9.154649 7.729209 4.808583 4.801636 3.498191 2.550562 10.229704 0.000000 10.348089 1.517709 2.540779 3.792587 5.882333 4.671943 7.578563 7.079386 0.000000 9.398683 2.503456 1.489562 2.541494 4.435464 3.125574 7.450087 5.562942 1.553825 0.000000 8.416314 2.854795 2.482236 1.473721 3.719672 2.847758 6.113254 5.373415 2.641626 1.580887 0.000000 8.542032 2.445473 3.712426 2.472491 4.817627 4.321237 4.915552 6.805702 2.858101 2.604288 1.525526 0.000000 9.837237 2.497239 3.814832 4.115574 6.161614 5.485792 7.366918 7.931906 1.544353 2.530262 3.348904 3.243286 0.000000 11.730924 2.400837 2.825200 5.092295 6.961746 5.422852 9.033595 7.573527 1.534241 2.583199 3.946431 4.312104 2.542755 0.000000 9.831135 1.408756 3.972595 3.759385 6.129877 5.319652 5.444358 7.808256 2.446386 2.944072 2.530201 1.418313 2.922910 3.701952 0.000000 7.710490 3.720064 4.980392 2.875788 4.932145 5.003966 3.571129 7.342936 4.207896 3.891477 2.567877 1.405942 4.309549 5.690183 2.431199 0.000000 10.358359 2.424715 5.350373 4.934634 7.282528 6.640907 4.909067 9.101843 3.658012 4.346281 3.839592 2.469453 3.849580 4.750018 1.410682 2.835620 0.000000 8.346740 4.217865 6.146775 4.293914 6.302478 6.396209 2.635203 8.713530 5.015192 5.041398 3.865081 2.454019 4.981601 6.431238 2.809307 1.422063 2.451709 0.000000 9.686785 3.709731 6.293587 5.146987 7.355323 7.098192 3.564559 9.501948 4.792280 5.221022 4.357769 2.842400 4.793740 6.032836 2.431179 2.463201 1.406483 1.424484 0.000000 7.071114 5.203070 3.419956 1.311893 1.389140 1.444912 7.104493 3.552428 4.607771 3.130467 2.411696 3.677121 5.079689 5.683773 4.905176 4.078416 6.136972 5.496994 6.381734 0.000000 7.868022 5.656371 7.430469 5.174682 6.854260 7.318916 1.196485 9.478610 6.407320 6.333333 5.045070 3.768166 6.259345 7.849247 4.247944 2.480658 3.764408 1.438724 2.478454 6.287419 0.000000 4.639761 7.240914 5.904514 3.019590 1.421875 3.746582 7.019539 4.764663 6.656530 5.356587 4.485945 5.253559 6.663695 7.878165 6.631693 5.026651 7.623875 6.265847 7.467629 2.542152 6.555884 0.000000 4.105064 8.650585 7.119969 4.415519 2.420921 4.733450 7.988960 5.077262 8.033063 6.695117 5.870787 6.658625 8.025817 9.201911 8.045579 6.357285 9.016238 7.536365 8.793709 3.759848 7.673269 1.422558 0.000000 4.116887 6.860487 6.187169 2.952581 2.507427 4.513548 5.916982 5.991983 6.388889 5.323329 4.337578 4.716188 6.156146 7.753797 6.070731 4.249019 6.891944 5.337791 6.582204 3.101499 5.505446 1.419767 2.454878 0.000000 8.711550 6.571526 3.756874 3.657670 2.742965 1.348893 9.246365 1.201742 5.927618 4.396484 4.179559 5.628117 6.768980 6.520065 6.628681 6.222296 7.934406 7.604950 8.359009 2.461729 8.436875 4.131666 4.760193 5.200529 0.000000 2.795308 9.577602 8.349681 5.422004 3.726017 6.076278 8.014688 6.465144 9.006699 7.775031 6.883648 7.459829 8.823198 10.253890 8.847131 6.952439 9.684278 7.974101 9.298131 4.985392 7.885897 2.460076 1.408069 2.840074 6.164168 0.000000 2.799033 7.997365 7.570449 4.311852 3.778838 5.905366 5.943615 7.204828 7.577422 6.630666 5.631282 5.789796 7.165535 8.978652 7.097135 5.091630 7.743134 5.934635 7.238604 4.506982 5.791194 2.450129 2.821795 1.411897 6.509150 2.454804 0.000000 1.824052 9.272438 8.528172 5.361372 4.235435 6.551902 7.058581 7.392498 8.790233 7.729917 6.764727 7.070648 8.429008 10.137927 8.414677 6.393365 9.100911 7.250933 8.586604 5.267647 7.023320 2.815709 2.426189 2.437595 6.901504 1.409019 1.406548 0.000000 8.923132 3.415487 2.048011 2.536255 4.063843 3.087272 7.865455 5.412198 2.167800 1.102836 2.198997 3.277703 2.574129 3.041847 3.779987 4.393153 5.139091 5.607270 5.915990 2.951942 6.805827 4.931640 6.212809 4.947003 4.284122 7.273259 6.227597 7.262624 0.000000 9.004505 3.131947 2.371104 2.135994 3.976628 2.652010 6.431748 4.988279 3.204006 2.142898 1.119182 2.110123 4.229586 4.264050 2.911909 3.036309 4.143278 4.238228 4.676429 2.646823 5.385490 4.906415 6.207230 4.960365 3.852136 7.304688 6.277506 7.316572 2.941822 0.000000 8.841486 2.872119 4.175226 3.543309 5.615320 5.324265 6.456469 7.816245 2.215134 2.715057 3.027651 2.719844 1.103184 3.515516 2.748420 3.529670 3.609041 4.224180 4.265352 4.644598 5.398271 5.928100 7.295681 5.261449 6.637209 7.989238 6.187293 7.491285 2.680686 4.049923 0.000000 10.595797 2.647903 4.671595 5.090830 7.214852 6.521644 7.535779 8.981469 2.176418 3.482080 4.219273 3.806999 1.103296 2.821346 3.118282 4.783369 3.686702 5.168314 4.702369 6.121744 6.435808 7.659448 9.030055 7.047566 7.814098 9.765413 7.968919 9.276921 3.652941 5.023091 1.790302 0.000000 9.909105 3.450133 4.000822 4.469461 6.215829 5.595033 8.240763 7.896291 2.182555 2.871175 3.938505 4.135172 1.104273 2.743324 3.983505 5.175609 4.952868 5.951277 5.860556 5.247004 7.172036 6.733258 8.019473 6.325049 6.789194 8.825356 7.321610 8.501545 2.514044 4.841345 1.786529 1.790405 0.000000 12.364137 2.695645 3.917338 5.936108 7.906960 6.483359 9.298782 8.671110 2.166608 3.522378 4.770151 4.852022 2.689869 1.102806 3.994086 6.163617 4.778679 6.707422 6.112711 6.644445 8.119015 8.732548 10.078472 8.480733 7.608111 11.062342 9.630985 10.845092 3.932820 5.149891 3.748418 2.522813 2.916342 0.000000 12.298882 2.564033 2.685062 5.406996 7.224920 5.416177 9.328393 7.418569 2.194414 2.925794 4.146269 4.576562 3.502083 1.103337 3.925057 5.974121 4.946989 6.703607 6.263031 5.891150 8.135584 8.254429 9.562138 8.237186 6.421318 10.686515 9.520675 10.651108 3.600445 4.169224 4.374836 3.757944 3.807311 1.780509 0.000000 11.724721 3.385443 2.844165 5.254949 6.843512 5.313262 9.746043 7.286324 2.183718 2.788929 4.334634 4.962529 2.897402 1.102673 4.580678 6.323946 5.714327 7.196875 6.933759 5.661938 8.581985 7.803753 9.054097 7.797225 6.300916 10.136265 9.033449 10.110934 2.881669 4.706882 3.865648 3.345249 2.665070 1.796858 1.788109 0.000000 6.738561 4.600086 5.245668 2.515411 4.182620 4.676660 3.569432 6.847244 4.861532 4.235191 2.773869 2.158897 4.932934 6.355991 3.420075 1.093561 3.929075 2.191723 3.458731 3.571127 2.721277 4.108102 5.378619 3.319635 5.789599 5.926760 4.142489 5.390182 4.562187 3.218675 4.070923 5.549230 5.654844 6.934681 6.649398 6.859705 0.000000 10.977231 2.990726 0.990923 3.931879 5.455175 3.396730 8.575353 5.340007 2.659268 2.045048 2.813324 3.787702 4.134431 2.752576 3.796236 5.087841 5.078616 6.118557 6.105192 4.113586 7.443795 6.632014 7.865358 6.863066 4.340883 9.089026 8.237264 9.234825 2.875755 2.423657 4.569072 4.825660 4.489965 3.775203 2.261744 3.043687 5.485545 0.000000 11.402736 2.634809 5.837682 5.888323 8.256611 7.447308 5.745040 9.895919 3.969431 4.936214 4.691582 3.449685 4.174088 4.768982 2.166226 3.928887 1.093675 3.453558 2.186391 7.059813 4.660903 8.655133 10.057924 7.939265 8.733255 10.745486 8.792410 10.159649 5.756584 4.936374 4.164784 3.752760 5.257623 4.578790 4.910904 5.806807 5.022267 5.455345 0.000000 10.296599 4.596510 7.341556 6.214194 8.380471 8.177346 3.537526 10.557264 5.748360 6.283995 5.450717 3.936537 5.671729 6.903956 3.427824 3.452260 2.175066 2.183595 1.094207 7.447524 2.699236 8.415958 9.706760 7.461241 9.425303 10.123497 7.991979 9.329871 6.977575 5.733013 5.168660 5.427457 6.737273 6.864976 7.118590 7.844074 4.361822 7.102798 2.530394 0.000000 6.510042 7.231631 5.029377 3.257103 1.024420 2.430085 8.445310 2.738166 6.522684 5.013547 4.463622 5.685176 6.903428 7.455942 6.951608 5.879706 8.153380 7.258868 8.285618 2.052858 7.817232 2.071935 2.515153 3.379116 2.273645 3.920324 4.520544 4.719242 4.608828 4.569940 6.455234 7.981626 6.873191 8.454009 7.647173 7.239205 5.145964 5.776666 9.099512 9.320384 0.000000 9.198848 4.559677 1.728836 2.670761 3.292456 1.050852 8.377753 3.201185 3.904725 2.422015 2.538178 4.040470 4.908286 4.494164 4.805084 4.977718 6.172298 6.315978 6.817236 2.137069 7.395042 4.622960 5.702846 5.209053 2.074028 7.015873 6.620312 7.390401 2.575818 2.267331 4.933147 5.899032 5.040869 5.575549 4.408551 4.407595 4.880313 2.381834 6.872114 7.898339 3.443475 0.000000 4.960937 9.137416 7.248863 4.920829 2.632042 4.683276 8.899809 4.469643 8.469666 7.041043 6.318518 7.274945 8.598536 9.524844 8.644092 7.099664 9.694829 8.338968 9.560233 4.011917 8.547363 2.190134 1.097203 3.451774 4.400335 2.165643 3.918961 3.418420 6.553311 6.524667 7.965920 9.644033 8.539578 10.463697 9.808786 9.305814 6.151773 7.997823 10.717103 10.506816 2.275708 5.702732 0.000000 4.983574 5.841904 5.506934 2.236958 2.751675 4.262069 5.317812 6.143044 5.431925 4.490612 3.473382 3.699960 5.170854 6.851362 5.021845 3.279992 5.834796 4.404486 5.580379 2.822050 4.744582 2.170359 3.438519 1.090526 5.192366 3.930434 2.184624 3.433308 4.206610 4.216948 4.245188 6.026122 5.440765 7.527366 7.358951 6.982597 2.469858 6.131213 6.871021 6.489200 3.751377 4.773210 4.347539 0.000000 2.927245 10.642047 9.282781 6.456174 4.597324 6.902085 8.930813 6.959257 10.048249 8.783469 7.919021 8.533786 9.876573 11.261309 9.926415 8.018651 10.766244 9.021720 10.361259 5.920376 8.873699 3.452569 2.177107 3.933571 6.824144 1.093506 3.444897 2.179610 8.256971 8.292368 9.058283 10.829054 9.838216 12.088719 11.678905 11.101338 6.979273 10.031668 11.830480 11.171255 4.607147 7.878848 2.496450 5.023934 0.000000 2.929340 8.009017 8.016674 4.752501 4.675806 6.637761 5.348301 8.147486 7.684785 6.929165 5.916856 5.804860 7.117932 9.135549 7.013418 4.965779 7.488291 5.586592 6.863390 5.200648 5.296467 3.442093 3.915760 2.175305 7.372728 3.443706 1.093984 2.174635 6.574648 6.642176 6.071307 7.804297 7.337594 9.683065 9.734507 9.266669 4.115186 8.635674 8.512530 7.515492 5.497524 7.251199 5.012909 2.520967 4.345334 0.000000 0.1898391 0.1024580 0.0746558 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= 309 310 310 310 310 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111326 LenC2= 17857 LenP2D= 54838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.08D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 310 310 310 310 310 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1654.95263655547 -1654.87803844084 0.074598114632 -1655.28936797875 -0.411329537908 -1655.27654968694 0.012818291812 -1655.43390213580 -0.157352448862 -1655.45905360630 -0.025151470503 -1655.46026669805 -0.001213091745 -1655.46060952990 -0.000342831851 -1655.46065066884 -0.000041138945 -1655.46042720163 0.000223467216 -1655.46043627542 -0.000009073789 -1655.46042549250 0.000010782920 -1655.46043985659 -0.000014364090 -1655.46044029769 -0.000000441099 -1655.46044030046 -0.000000002772 -1655.46044030090 -0.000000000446 -1655.46044030097 -0.000000000064 -1655.46044030107 -0.000000000098 -1655.46044030 18 1.650102363593e+03 -9.138788342226e+03 3.202240007464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 402653184 MDV= 402437667 LenX= 402437667 LenY= 402332250 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. 1.90716505e-01 2.75949553e+00 -1.35215503e+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 17 8 8 7 7 7 7 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 0.026668276 -0.031225676 -0.021259360 -0.017219757 -0.002277266 -0.004785815 -0.034204322 0.008386013 -0.007059669 -0.001947865 -0.018065095 -0.015536769 0.002280169 0.007377066 0.009252200 0.030179092 0.001340509 0.007263807 0.006670812 -0.060699102 0.044532755 0.046115420 0.003787962 0.071928495 0.012784942 0.030747030 -0.016862484 0.002997388 -0.000434948 -0.001482809 0.007878414 -0.018831627 -0.010777089 0.008281294 -0.006144334 0.002313453 0.003913848 -0.008556950 0.002678030 -0.009192769 0.000459668 0.004312884 -0.005780195 -0.006832951 -0.001988557 0.006315183 0.013230542 0.000697947 -0.009576775 -0.010889313 -0.002781655 0.007536293 -0.013558317 0.015497321 -0.015912896 0.000020388 -0.016863601 -0.007829273 0.010429238 -0.003330456 -0.005689614 0.052846146 -0.038457975 -0.023746326 0.003700306 0.003312791 0.008283633 0.007743953 0.001328639 -0.006280148 -0.019453583 -0.004356966 -0.043621481 0.007441625 -0.053645113 0.010093958 0.004881826 0.000670525 -0.004295362 -0.005709603 -0.001173410 -0.015358291 0.018656684 0.011564773 0.013236139 -0.001321336 -0.008346716 0.001350206 0.008230012 0.010080924 0.004995899 -0.002842461 0.005958545 -0.005566640 0.003359930 -0.003747507 0.004481267 0.003147763 0.000417800 0.002125755 -0.004019227 -0.004754718 -0.001397537 0.001712379 0.005929323 0.004622933 0.003533306 0.000154169 0.003245282 -0.000244140 0.003384400 -0.000700601 0.007565008 0.015040286 -0.001797978 0.003160607 -0.004101428 -0.001925902 -0.004391300 0.000672667 -0.001928331 0.006347023 0.005045413 -0.000981479 0.001008833 -0.000574536 0.002590233 0.005743701 0.002134998 -0.006129615 0.005784477 0.000700790 0.005101207 -0.000456459 -0.001200543 -0.000664488 -0.004688305 -0.001785757 0.071928495 0.015904925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1655.51550811973 -1655.51552139411 -0.000013274378 -1655.51552091372 0.000000480382 -1655.51552150713 -0.000000593404 -1655.51552153660 -0.000000029469 -1655.51552154559 -0.000000008991 -1655.51552154683 -0.000000001242 -1655.51552154691 -0.000000000078 -1655.51552154688 0.000000000033 -1655.51552155 9 1.648361533704e+03 -9.054017536646e+03 3.161048407454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 402653184 MDV= 402437667 LenX= 402437667 LenY= 402332250 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. (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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0.50748 0.25736 0.50894 0.19694 0.47898 0.15572 0.51040 0.22799 0.51273 0.22495 0.49070 0.17156 0.45066 0.13591 0.51399 0.25147 0.50538 0.18466 0.51131 0.23163 0.51090 0.23179 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 Cl O O N N N N 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 -0.058028 -0.281471 -0.478619 -0.125776 -0.496465 -0.425123 -0.022101 -0.046117 0.206673 -0.115159 -0.276693 0.279929 -0.733710 -0.709015 0.149475 -0.536615 -0.360464 0.406192 -0.369614 0.295022 -0.276345 0.451607 -0.440030 -0.309638 -0.143986 -0.186557 -0.203263 -0.122915 0.278335 0.232529 0.257330 0.243473 0.232682 0.238974 0.216926 0.235160 0.294120 0.365297 0.261604 0.262320 0.337738 0.413430 0.234549 0.309967 0.257061 0.257312 0.00000 -2.00607053e+00 2.26227063e+00 -1.24787889e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0989 5.7501 -3.1718 8.3140 -163.9992 -207.7714 -173.5396 -5.1019 4.4459 -7.9720 17.7709 -26.0014 8.2305 -5.1019 4.4459 -7.9720 -253.3029 162.0480 5.3540 -153.3339 48.0043 25.5505 -111.6295 -5.8476 -64.2142 -39.2761 -10699.4780 -7729.5986 -1652.1943 1242.1217 -285.2008 492.3392 -393.9230 -656.4094 -442.7654 -3040.6192 -2139.6816 -1476.4153 -173.9780 -327.8436 115.1892 0 -1655.5155215 4.499E-9 1.739E-5 13.2122379,-19.3313789,6.119141,-3.7931021,3.3053832,-5.9269617 C01 [X(C20H18Cl1N5O2)] -2.0060705 2.2622706 -1.2478789 @ 0.000001994 0.000002597 0.000000756 0.000002879 -0.000007923 -0.000018807 -0.000040293 -0.000054506 -0.000029999 0.000001480 -0.000000559 0.000054715 -0.000010212 0.000007697 -0.000001776 -0.000003578 -0.000011112 0.000027106 0.000004577 -0.000002106 0.000002566 0.000025254 0.000035104 -0.000014658 0.000038419 0.000004617 0.000045970 -0.000018292 0.000082512 0.000020481 0.000006960 -0.000034094 -0.000010254 0.000012716 0.000005622 0.000010215 -0.000008701 -0.000000661 0.000002277 -0.000034283 -0.000012667 0.000004249 0.000004177 -0.000009158 0.000014790 0.000007994 -0.000013183 0.000000123 0.000001156 -0.000011672 0.000007379 0.000000023 0.000000180 0.000000879 -0.000000443 0.000002553 -0.000007526 0.000030503 -0.000031427 -0.000063395 -0.000003557 0.000002397 0.000006996 -0.000016940 0.000018068 -0.000003061 0.000006139 0.000002680 -0.000002557 -0.000000781 0.000006481 0.000005493 -0.000025776 -0.000033021 0.000038768 0.000004609 0.000001572 0.000002704 0.000002081 0.000001537 0.000001737 0.000000767 0.000001374 0.000000771 0.000006310 0.000002233 -0.000015778 -0.000004175 0.000010970 0.000005997 0.000000683 0.000000860 -0.000004611 -0.000002925 -0.000005670 -0.000007450 -0.000006806 0.000001778 0.000000552 0.000003757 -0.000001502 -0.000006143 0.000004877 0.000005401 -0.000013128 -0.000002023 0.000006367 -0.000010098 -0.000006134 0.000010340 0.000001109 -0.000015136 0.000001675 -0.000023890 -0.000003293 -0.000006781 0.000001455 -0.000000479 -0.000001620 0.000006202 0.000006031 0.000000040 0.000002194 0.000029405 0.000012244 -0.000036773 0.000001637 0.000002329 0.000000596 -0.000001730 0.000000213 0.000000999 0.000000445 0.000006932 0.000002243 0.000000687 0.000001292 0.000000583 377.6992999999997 AuxInfo=1/0/N:13,14,19,26,27,23,24,17,16,21,25,18,28,22,12,15,11,10,20,9,1,7,8,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.3,22.1,23.1,26.2/rA:46ClOON2NNN1N1CCCC3CCC3C3C3C3C3C3C2C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s11;s9;s9;s2s12;s12;s15;s16;s17s18;s4s5s6;s7s18;s5;s22;s22;s6s8;s23;s24;s1s26s27;s10;s11;s13;s13;s13;s14;s14;s14;s16;s3;s17;s19;s5;s6;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000060880 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H18ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.6992999999997 0 1 AuxInfo=1/0/N:13,14,19,26,27,23,24,17,16,21,25,18,28,22,12,15,11,10,20,9,1,7,8,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.3,22.1,23.1,26.2/rA:46ClOON2NNN1N1CCCC3CCC3C3C3C3C3C3C2C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s11;s9;s9;s2s12;s12;s15;s16;s17s18;s4s5s6;s7s18;s5;s22;s22;s6s8;s23;s24;s1s26s27;s10;s11;s13;s13;s13;s14;s14;s14;s16;s3;s17;s19;s5;s6;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29646.inp" -scrdir="/scratch/" chk=000060880-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000060880 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 35 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000055 0.035476 0.010681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.155112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2589.0920775278 324 756 324 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6992999999997 AuxInfo=1/0/N:13,14,19,26,27,23,24,17,16,21,25,18,28,22,12,15,11,10,20,9,1,7,8,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.3,22.1,23.1,26.2/rA:46ClOON2NNN1N1CCCC3CCC3C3C3C3C3C3C2C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s11;s9;s9;s2s12;s12;s15;s16;s17s18;s4s5s6;s7s18;s5;s22;s22;s6s8;s23;s24;s1s26s27;s10;s11;s13;s13;s13;s14;s14;s14;s16;s3;s17;s19;s5;s6;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.778459 0.000000 10.282193 3.288551 0.000000 7.065579 4.244438 3.342068 0.000000 6.059157 6.528128 4.718190 2.380166 0.000000 8.372960 5.303020 2.742996 2.430374 2.361416 0.000000 7.658126 6.852686 8.537451 6.074212 7.498156 8.203245 0.000000 9.154650 7.729210 4.808583 4.801637 3.498191 2.550563 10.229704 0.000000 10.348088 1.517709 2.540779 3.792586 5.882333 4.671942 7.578563 7.079386 0.000000 9.398683 2.503456 1.489562 2.541494 4.435464 3.125573 7.450087 5.562942 1.553825 0.000000 8.416315 2.854795 2.482236 1.473721 3.719672 2.847757 6.113254 5.373415 2.641626 1.580888 0.000000 8.542032 2.445472 3.712425 2.472490 4.817627 4.321236 4.915552 6.805703 2.858100 2.604288 1.525526 0.000000 9.837236 2.497239 3.814832 4.115573 6.161613 5.485791 7.366918 7.931907 1.544353 2.530262 3.348904 3.243285 0.000000 11.730923 2.400836 2.825200 5.092294 6.961745 5.422852 9.033595 7.573527 1.534241 2.583199 3.946431 4.312103 2.542756 0.000000 9.831135 1.408756 3.972595 3.759385 6.129877 5.319651 5.444358 7.808257 2.446386 2.944073 2.530201 1.418313 2.922910 3.701952 0.000000 7.710490 3.720064 4.980392 2.875787 4.932145 5.003965 3.571129 7.342936 4.207896 3.891477 2.567877 1.405943 4.309548 5.690182 2.431199 0.000000 10.358359 2.424715 5.350373 4.934633 7.282528 6.640906 4.909067 9.101844 3.658012 4.346281 3.839591 2.469453 3.849580 4.750017 1.410681 2.835620 0.000000 8.346741 4.217865 6.146775 4.293914 6.302478 6.396209 2.635203 8.713531 5.015192 5.041399 3.865082 2.454020 4.981601 6.431238 2.809307 1.422064 2.451709 0.000000 9.686786 3.709731 6.293587 5.146987 7.355323 7.098191 3.564559 9.501950 4.792280 5.221023 4.357770 2.842400 4.793741 6.032836 2.431179 2.463201 1.406484 1.424484 0.000000 7.071114 5.203070 3.419955 1.311894 1.389140 1.444912 7.104493 3.552429 4.607770 3.130467 2.411696 3.677122 5.079688 5.683773 4.905176 4.078416 6.136971 5.496994 6.381735 0.000000 7.868022 5.656371 7.430469 5.174681 6.854259 7.318915 1.196484 9.478610 6.407320 6.333333 5.045070 3.768166 6.259345 7.849247 4.247944 2.480658 3.764408 1.438724 2.478454 6.287419 0.000000 4.639760 7.240914 5.904515 3.019591 1.421876 3.746583 7.019538 4.764664 6.656530 5.356587 4.485946 5.253560 6.663695 7.878165 6.631693 5.026651 7.623875 6.265848 7.467630 2.542153 6.555884 0.000000 4.105064 8.650586 7.119969 4.415520 2.420922 4.733450 7.988960 5.077262 8.033063 6.695118 5.870788 6.658626 8.025817 9.201912 8.045580 6.357286 9.016238 7.536366 8.793710 3.759848 7.673269 1.422558 0.000000 4.116887 6.860486 6.187168 2.952581 2.507427 4.513547 5.916982 5.991983 6.388889 5.323329 4.337577 4.716188 6.156145 7.753796 6.070731 4.249019 6.891944 5.337791 6.582204 3.101499 5.505445 1.419767 2.454879 0.000000 8.711550 6.571526 3.756874 3.657670 2.742964 1.348894 9.246364 1.201743 5.927618 4.396483 4.179559 5.628116 6.768979 6.520065 6.628681 6.222296 7.934405 7.604950 8.359009 2.461729 8.436874 4.131666 4.760193 5.200529 0.000000 2.795307 9.577601 8.349681 5.422004 3.726017 6.076278 8.014687 6.465145 9.006698 7.775031 6.883648 7.459829 8.823197 10.253890 8.847131 6.952439 9.684277 7.974101 9.298131 4.985392 7.885896 2.460075 1.408069 2.840074 6.164169 0.000000 2.799033 7.997364 7.570448 4.311852 3.778838 5.905365 5.943615 7.204829 7.577422 6.630666 5.631282 5.789795 7.165534 8.978651 7.097135 5.091630 7.743133 5.934635 7.238604 4.506981 5.791194 2.450128 2.821795 1.411897 6.509150 2.454804 0.000000 1.824052 9.272437 8.528172 5.361372 4.235435 6.551902 7.058580 7.392498 8.790232 7.729917 6.764727 7.070647 8.429007 10.137926 8.414677 6.393365 9.100911 7.250933 8.586604 5.267647 7.023319 2.815708 2.426190 2.437595 6.901504 1.409018 1.406548 0.000000 8.923132 3.415486 2.048011 2.536255 4.063843 3.087272 7.865455 5.412198 2.167800 1.102836 2.198998 3.277702 2.574129 3.041846 3.779987 4.393153 5.139091 5.607271 5.915991 2.951942 6.805827 4.931641 6.212810 4.947003 4.284122 7.273259 6.227597 7.262624 0.000000 9.004505 3.131948 2.371104 2.135994 3.976628 2.652010 6.431748 4.988279 3.204006 2.142898 1.119182 2.110123 4.229587 4.264050 2.911910 3.036309 4.143278 4.238229 4.676430 2.646823 5.385490 4.906416 6.207230 4.960365 3.852135 7.304688 6.277506 7.316571 2.941822 0.000000 8.841486 2.872119 4.175226 3.543308 5.615320 5.324265 6.456468 7.816246 2.215134 2.715057 3.027651 2.719843 1.103184 3.515516 2.748420 3.529670 3.609040 4.224180 4.265352 4.644598 5.398271 5.928100 7.295681 5.261448 6.637209 7.989237 6.187292 7.491284 2.680686 4.049923 0.000000 10.595797 2.647903 4.671596 5.090830 7.214852 6.521644 7.535779 8.981469 2.176418 3.482081 4.219273 3.806998 1.103296 2.821346 3.118282 4.783369 3.686702 5.168314 4.702369 6.121744 6.435808 7.659449 9.030056 7.047566 7.814098 9.765413 7.968918 9.276921 3.652942 5.023091 1.790303 0.000000 9.909105 3.450133 4.000823 4.469461 6.215829 5.595033 8.240762 7.896292 2.182556 2.871176 3.938505 4.135172 1.104272 2.743325 3.983505 5.175609 4.952868 5.951277 5.860556 5.247004 7.172036 6.733259 8.019473 6.325049 6.789195 8.825356 7.321610 8.501545 2.514045 4.841346 1.786529 1.790405 0.000000 12.364137 2.695644 3.917338 5.936107 7.906960 6.483358 9.298782 8.671111 2.166609 3.522377 4.770150 4.852021 2.689869 1.102806 3.994086 6.163617 4.778679 6.707422 6.112711 6.644444 8.119015 8.732548 10.078472 8.480733 7.608111 11.062342 9.630985 10.845091 3.932819 5.149891 3.748418 2.522813 2.916342 0.000000 12.298881 2.564033 2.685062 5.406996 7.224920 5.416176 9.328393 7.418569 2.194414 2.925794 4.146269 4.576562 3.502083 1.103337 3.925057 5.974120 4.946989 6.703607 6.263031 5.891149 8.135584 8.254430 9.562138 8.237185 6.421317 10.686515 9.520675 10.651108 3.600445 4.169224 4.374836 3.757944 3.807312 1.780509 0.000000 11.724721 3.385443 2.844165 5.254949 6.843512 5.313262 9.746043 7.286324 2.183718 2.788929 4.334634 4.962529 2.897403 1.102674 4.580678 6.323946 5.714327 7.196875 6.933759 5.661938 8.581985 7.803754 9.054097 7.797225 6.300916 10.136265 9.033449 10.110934 2.881669 4.706882 3.865649 3.345250 2.665071 1.796858 1.788109 0.000000 6.738560 4.600086 5.245668 2.515410 4.182619 4.676659 3.569432 6.847244 4.861532 4.235191 2.773869 2.158898 4.932934 6.355990 3.420075 1.093562 3.929075 2.191724 3.458731 3.571127 2.721277 4.108102 5.378619 3.319634 5.789598 5.926759 4.142489 5.390181 4.562187 3.218675 4.070923 5.549230 5.654844 6.934681 6.649398 6.859705 0.000000 10.977231 2.990726 0.990923 3.931880 5.455175 3.396730 8.575353 5.340008 2.659268 2.045048 2.813324 3.787702 4.134432 2.752576 3.796237 5.087841 5.078616 6.118558 6.105193 4.113586 7.443795 6.632015 7.865358 6.863066 4.340883 9.089026 8.237264 9.234825 2.875755 2.423657 4.569072 4.825661 4.489966 3.775203 2.261744 3.043687 5.485545 0.000000 11.402736 2.634810 5.837682 5.888323 8.256612 7.447308 5.745040 9.895920 3.969431 4.936215 4.691583 3.449685 4.174088 4.768982 2.166226 3.928887 1.093676 3.453558 2.186391 7.059813 4.660903 8.655134 10.057925 7.939265 8.733255 10.745486 8.792410 10.159649 5.756585 4.936374 4.164784 3.752760 5.257623 4.578790 4.910904 5.806808 5.022268 5.455345 0.000000 10.296598 4.596511 7.341556 6.214193 8.380471 8.177345 3.537526 10.557265 5.748361 6.283995 5.450717 3.936538 5.671730 6.903956 3.427825 3.452260 2.175067 2.183594 1.094206 7.447524 2.699236 8.415958 9.706760 7.461241 9.425303 10.123496 7.991979 9.329870 6.977575 5.733013 5.168660 5.427457 6.737273 6.864976 7.118591 7.844075 4.361822 7.102799 2.530394 0.000000 6.510042 7.231631 5.029377 3.257104 1.024420 2.430085 8.445310 2.738166 6.522684 5.013547 4.463623 5.685177 6.903428 7.455943 6.951609 5.879706 8.153380 7.258869 8.285619 2.052858 7.817232 2.071936 2.515152 3.379116 2.273645 3.920324 4.520544 4.719242 4.608829 4.569940 6.455234 7.981626 6.873191 8.454009 7.647173 7.239205 5.145964 5.776667 9.099513 9.320384 0.000000 9.198848 4.559677 1.728837 2.670761 3.292455 1.050851 8.377753 3.201185 3.904725 2.422015 2.538178 4.040470 4.908286 4.494165 4.805084 4.977718 6.172298 6.315979 6.817236 2.137069 7.395042 4.622960 5.702846 5.209052 2.074027 7.015873 6.620312 7.390401 2.575818 2.267331 4.933147 5.899033 5.040870 5.575550 4.408552 4.407595 4.880313 2.381834 6.872115 7.898339 3.443475 0.000000 4.960937 9.137416 7.248863 4.920829 2.632043 4.683277 8.899809 4.469643 8.469665 7.041043 6.318518 7.274946 8.598536 9.524845 8.644093 7.099664 9.694829 8.338969 9.560234 4.011917 8.547362 2.190134 1.097202 3.451774 4.400335 2.165643 3.918961 3.418420 6.553312 6.524667 7.965920 9.644034 8.539578 10.463697 9.808786 9.305814 6.151773 7.997823 10.717104 10.506816 2.275708 5.702732 0.000000 4.983574 5.841904 5.506934 2.236958 2.751675 4.262069 5.317812 6.143044 5.431924 4.490612 3.473382 3.699959 5.170854 6.851362 5.021845 3.279992 5.834796 4.404487 5.580379 2.822050 4.744582 2.170359 3.438520 1.090526 5.192366 3.930434 2.184624 3.433308 4.206610 4.216947 4.245188 6.026122 5.440765 7.527366 7.358951 6.982597 2.469858 6.131213 6.871022 6.489200 3.751377 4.773210 4.347539 0.000000 2.927245 10.642047 9.282780 6.456174 4.597324 6.902085 8.930812 6.959257 10.048248 8.783469 7.919021 8.533786 9.876573 11.261309 9.926415 8.018651 10.766244 9.021720 10.361259 5.920376 8.873698 3.452568 2.177106 3.933571 6.824144 1.093507 3.444897 2.179610 8.256971 8.292368 9.058283 10.829054 9.838217 12.088719 11.678905 11.101338 6.979272 10.031668 11.830480 11.171255 4.607146 7.878848 2.496449 5.023934 0.000000 2.929339 8.009017 8.016674 4.752501 4.675806 6.637761 5.348301 8.147486 7.684785 6.929165 5.916856 5.804861 7.117931 9.135549 7.013419 4.965780 7.488291 5.586593 6.863390 5.200648 5.296467 3.442093 3.915760 2.175305 7.372728 3.443705 1.093983 2.174635 6.574649 6.642176 6.071307 7.804297 7.337594 9.683065 9.734507 9.266669 4.115187 8.635675 8.512530 7.515492 5.497524 7.251199 5.012908 2.520967 4.345333 0.000000 C20H18ClN5O2 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 0 377.6992999999997 AuxInfo=1/0/N:13,14,19,26,27,23,24,17,16,21,25,18,28,22,12,15,11,10,20,9,1,7,8,6,5,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.3,22.1,23.1,26.2/rA:46ClOON2NNN1N1CCCC3CCC3C3C3C3C3C3C2C3C3C3C2C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s4s10;s11;s9;s9;s2s12;s12;s15;s16;s17s18;s4s5s6;s7s18;s5;s22;s22;s6s8;s23;s24;s1s26s27;s10;s11;s13;s13;s13;s14;s14;s14;s16;s3;s17;s19;s5;s6;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1898391 0.1024580 0.0746558 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= 21736 NPrTT= 111326 LenC2= 17857 LenP2D= 54838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.08D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 310 310 310 310 310 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1655.07409131487 -1654.98048631609 0.093604998779 -1655.33361154649 -0.353125230402 -1655.36681117415 -0.033199627660 -1655.50247104691 -0.135659872762 -1655.51357458442 -0.011103537507 -1655.51521204802 -0.001637463605 -1655.51541583239 -0.000203784365 -1655.51544536201 -0.000029529624 -1655.51552500371 -0.000079641701 -1655.51552572542 -0.000000721710 -1655.51551450821 0.000011217208 -1655.51553661955 -0.000022111334 -1655.51553708256 -0.000000463007 -1655.51553709847 -0.000000015912 -1655.51553709897 -0.000000000507 -1655.51553709904 -0.000000000062 -1655.51553709906 -0.000000000025 -1655.51553710 18 1.648361361063e+03 -9.054017261836e+03 3.161048286146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337990 IEndB= 337990 NGot= 402653184 MDV= 402437135 LenX= 402437135 LenY= 402331718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652396 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= 710000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 6.87D+02 1.48D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.07D+02 3.70D+00. 138 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 2.12D+00 1.61D-01. 138 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.38D-03 5.96D-03. 113 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 5.37D-07 5.26D-05. 19 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 5.44D-11 5.40D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 7.99D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 687 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.098 26.125 330.552 -13.227 10.865 159.792 626.286 55.314 631.409 -38.401 37.424 264.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10444.800S Sun Jun 4 13:40:26 2017 -100.70154 -18.82221 -18.81478 -14.07894 -14.06473 -14.03234 -14.01796 -14.00671 -10.04488 -10.00663 -9.99946 -9.99302 -9.99037 -9.98026 -9.97336 -9.96753 -9.96001 -9.95101 -9.94495 -9.94150 -9.93753 -9.93401 -9.92844 -9.92809 -9.92459 -9.91920 -9.91872 -9.91677 -9.18055 -7.00632 -6.99255 -6.99226 -0.99752 -0.98301 -0.95524 -0.88623 -0.86230 -0.84063 -0.83614 -0.81097 -0.80897 -0.76970 -0.76202 -0.74157 -0.71083 -0.69843 -0.69012 -0.67941 -0.65856 -0.63377 -0.60701 -0.60211 -0.59452 -0.58028 -0.57633 -0.54887 -0.53660 -0.52990 -0.51253 -0.50225 -0.49154 -0.48063 -0.47217 -0.44890 -0.43976 -0.43859 -0.42848 -0.42494 -0.41977 -0.41755 -0.40688 -0.40502 -0.39711 -0.39320 -0.38945 -0.37852 -0.37332 -0.37086 -0.36747 -0.35768 -0.35525 -0.34767 -0.34644 -0.34533 -0.34102 -0.33086 -0.32782 -0.32595 -0.32103 -0.30649 -0.30352 -0.30228 -0.29770 -0.28817 -0.27652 -0.26802 -0.26228 -0.25370 -0.24518 -0.23697 -0.23525 -0.22456 -0.20095 -0.08519 -0.06875 -0.06394 -0.05554 -0.04478 -0.02560 -0.01700 -0.01436 -0.01153 0.01187 0.02551 0.02585 0.03318 0.04761 0.06283 0.06576 0.06946 0.08474 0.08487 0.08983 0.09494 0.09888 0.10231 0.10314 0.11663 0.11686 0.12203 0.12629 0.13376 0.14058 0.14498 0.14699 0.15069 0.15264 0.15624 0.16394 0.16682 0.17048 0.18068 0.18344 0.19143 0.19441 0.20032 0.21020 0.21886 0.22332 0.22476 0.23468 0.23843 0.24856 0.25273 0.25606 0.26077 0.26363 0.26757 0.26829 0.27391 0.28132 0.28521 0.29063 0.29269 0.29648 0.30170 0.30579 0.31279 0.31792 0.32170 0.32701 0.33198 0.33458 0.34114 0.34408 0.34515 0.34843 0.35551 0.36068 0.36363 0.36761 0.37150 0.37506 0.37974 0.38352 0.38967 0.39011 0.39390 0.39927 0.40511 0.41011 0.41348 0.41891 0.42025 0.42282 0.43855 0.44010 0.44875 0.45376 0.45568 0.46985 0.47754 0.48195 0.49647 0.50191 0.51364 0.51939 0.52143 0.52268 0.53190 0.53281 0.55668 0.55872 0.57686 0.59142 0.59577 0.60007 0.60966 0.61531 0.62308 0.62841 0.63101 0.63789 0.64193 0.66230 0.67650 0.67915 0.69039 0.69276 0.70602 0.71920 0.73764 0.74207 0.75751 0.76852 0.78000 0.78777 0.79776 0.82337 0.83888 0.84782 0.85390 0.85975 0.87859 0.88269 0.88760 0.89659 0.91549 0.92670 0.93750 0.94233 0.94959 0.96144 0.96942 0.98870 0.99401 1.00546 1.01154 1.02902 1.04230 1.05247 1.06587 1.06810 1.07857 1.09028 1.09525 1.10688 1.11286 1.11965 1.13164 1.15346 1.16238 1.17510 1.18507 1.20629 1.22059 1.23733 1.28162 1.28771 1.30295 1.33387 1.34592 1.34923 1.37229 1.38021 1.41616 1.42802 1.47748 1.50450 1.58168 1.72784 1.78894 5.87640 5.90808 5.91128 8.80896 22.26558 22.31100 22.38971 22.44271 22.46719 22.50907 22.51753 22.55099 22.56018 22.56901 22.61157 22.61470 22.61839 22.62453 22.65179 22.67920 22.68156 22.70654 22.76337 22.77438 31.43632 31.46830 31.48232 31.50060 31.55598 41.47788 41.55662 217.71068 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 Cl O O N N N N 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 -0.057994 -0.281475 -0.478603 -0.125868 -0.496522 -0.425080 -0.022081 -0.046097 0.206517 -0.115348 -0.276249 0.279782 -0.733701 -0.708906 0.149829 -0.536456 -0.360717 0.406097 -0.369612 0.294941 -0.276373 0.451523 -0.440054 -0.309547 -0.144015 -0.186537 -0.203199 -0.122983 0.278378 0.232575 0.257334 0.243481 0.232698 0.238953 0.216913 0.235137 0.294040 0.365313 0.261541 0.262309 0.337737 0.413444 0.234543 0.309978 0.257057 0.257297 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 Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C -0.057994 -0.281475 -0.113290 -0.125868 -0.158785 -0.011636 -0.022081 -0.046097 0.206517 0.163030 -0.043673 0.279782 -0.000188 -0.017903 0.149829 -0.242416 -0.099176 0.406097 -0.107304 0.294941 -0.276373 0.451523 -0.205511 0.000431 -0.144015 0.070520 0.054098 -0.122983 0.00000 -2.74350328e+00 -1.25854944e+00 1.26089684e+00 3.51097626e+02 2.61253926e+01 3.30551986e+02 -1.32273964e+01 1.08649438e+01 1.59791603e+02 -4.5261 0.0011 0.0014 0.0017 3.1094 6.3027 17.9956 29.2318 35.4885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6979 29.2036 35.4688 42.8200 50.9708 63.1349 86.5192 94.8380 111.7204 118.7594 129.4094 150.8928 173.3597 174.5027 192.1076 194.7257 207.5724 222.4322 246.0466 268.9304 295.2454 298.2042 304.1060 321.3107 331.7483 349.9446 373.3296 391.7841 414.7039 418.2614 419.9727 432.8561 443.3784 457.8510 477.5471 486.5490 502.9929 507.7761 537.5325 556.4630 573.0630 576.2535 582.7292 595.0056 615.0848 631.1335 655.8734 667.0161 701.8207 703.4909 717.5373 751.2795 759.4141 815.2611 820.7855 826.3409 842.7803 845.9293 853.1139 875.4123 904.0688 926.2285 930.2727 940.1691 941.0811 942.6671 966.5839 974.9189 983.3122 995.1510 1007.4689 1033.2765 1042.9426 1073.2149 1110.0992 1113.3147 1124.1066 1142.9224 1153.2390 1180.6824 1183.4529 1195.0881 1206.5648 1229.4031 1243.3330 1260.2501 1268.3100 1273.4376 1280.0992 1294.5882 1299.1287 1321.4866 1366.7766 1375.0349 1377.4187 1387.7837 1402.4609 1404.1909 1422.1531 1449.0434 1467.9284 1470.9265 1476.4002 1480.3975 1491.9478 1527.4579 1542.0063 1578.1586 1603.7503 1607.6196 1614.7156 1665.8312 2176.6021 2181.7194 2864.1964 2996.8191 3004.8068 3028.2423 3064.3508 3094.4332 3101.3652 3103.7032 3113.2072 3122.6299 3156.2263 3164.5525 3168.6021 3173.8975 3177.6313 3193.8168 3498.3545 3561.3819 9.0210 6.9772 8.1696 5.9051 5.0407 4.8873 8.1486 8.1651 8.6460 5.7698 5.1088 6.0377 6.4780 7.4718 3.2022 1.3088 2.4968 2.2736 1.8510 5.1514 6.2487 6.0322 5.5474 4.3427 4.6727 5.6604 3.9717 3.1029 2.9542 4.3638 1.3015 4.5180 5.1230 6.8236 6.1461 6.1401 3.7697 3.4261 4.7491 5.1107 4.9252 1.5309 4.0427 6.1079 4.5455 6.5100 7.1704 6.3604 5.9550 3.6172 5.0050 5.7639 4.5655 1.4324 2.7022 4.9651 1.8208 1.4134 2.5084 1.8481 2.7066 3.8121 2.3883 1.4415 1.5642 1.5294 1.4388 2.5819 1.3394 3.8500 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