Gaussian 09 GINC-KIMIK2019 CBGUSER 000213431 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.6510999999998 0 1 AuxInfo=1/0/N:15,16,7,8,13,14,20,21,18,19,5,6,9,10,22,17,11,12,1,4,2,3/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:42ClOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s2;s3s11;s11;s12;s13;s14s15;s3;s17;s17;s18;s19;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16183.inp" -scrdir="/scratch/" chk=000213431.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213431 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 35 16 16 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 10 11 12 17 5 6 9 7 23 24 8 25 26 8 27 28 29 30 10 31 32 33 34 12 13 14 15 35 16 36 16 37 38 18 19 20 39 21 40 22 41 22 42 1.7262 1.4665 1.366 1.4013 1.3881 1.5015 1.5022 1.4954 1.5445 1.1116 1.1045 1.5449 1.1045 1.1111 1.5397 1.1017 1.1027 1.1026 1.1018 1.5354 1.1126 1.1117 1.1013 1.1019 1.4213 1.3997 1.3924 1.4007 1.0861 1.4013 1.0902 1.3958 1.0906 1.088 1.4008 1.4094 1.397 1.0876 1.3913 1.0883 1.3964 1.0905 1.4012 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 4 4 4 10 10 31 2 2 2 9 9 33 2 2 12 3 3 11 11 11 15 12 12 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 17 6 9 9 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 12 13 13 11 14 14 15 35 35 16 36 36 16 37 37 15 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21 118.0961 118.2145 105.0753 112.267 112.2837 108.1993 106.2924 112.2605 110.7483 112.2942 106.8933 108.2071 112.1815 106.4202 112.1466 110.715 107.0321 105.8339 111.12 111.0859 111.5228 110.972 106.3931 105.8929 111.0977 111.0835 110.9746 111.4943 106.3837 106.6366 114.3918 110.7805 109.8945 109.4928 105.6216 101.7607 109.4629 108.5192 112.6496 113.2091 110.7611 114.4773 126.2679 119.2543 121.4954 117.0898 121.0665 119.285 121.0511 119.6624 119.1006 119.59 121.3065 121.1391 119.0834 119.7775 120.1529 119.5865 120.2605 124.937 112.6029 122.4286 118.4758 120.9152 120.6082 118.537 119.6973 121.7657 119.2204 120.2768 120.5027 119.1224 120.5083 120.3693 118.9906 118.7939 122.2155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 11 11 11 10 10 17 17 12 12 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 2 2 13 13 2 2 12 12 3 3 11 11 11 11 35 35 12 12 36 36 13 13 37 37 3 3 19 19 3 3 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 11 11 12 12 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 33 34 12 13 11 14 18 19 7 23 24 7 23 24 8 25 26 8 25 26 10 31 32 10 31 32 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 2 33 34 2 33 34 2 33 34 3 14 3 14 15 35 15 35 16 36 16 36 16 37 16 37 15 38 15 38 14 38 14 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -175.4689 -56.078 64.9102 177.7155 -2.0079 -72.0233 114.6844 -10.3565 171.6516 25.7025 -93.2846 150.1791 -96.6173 144.3957 27.8593 -25.3859 -149.6265 93.6349 96.923 -27.3176 -144.0562 -151.0243 87.2766 -31.9535 90.8424 -30.8567 -150.0868 -16.2248 -137.4464 104.3113 99.9009 -21.3207 -139.563 -140.6813 98.097 -20.1452 15.4206 -105.1616 136.6239 139.6821 19.0999 -99.1146 -100.845 138.5728 20.3583 0.4731 121.1353 -120.4645 121.434 -117.9038 0.4964 -120.1371 0.5251 118.9253 -168.703 74.1897 -52.454 -44.196 -161.3032 72.053 71.3913 -45.716 -172.3598 7.415 -179.558 -172.8406 0.1864 179.8411 -0.5963 0.1296 179.6923 172.8889 -6.503 -0.434 -179.826 -0.1952 179.7655 -179.764 0.1967 0.3673 -179.6278 179.7485 -0.2466 -0.0551 179.9399 179.9845 -0.0205 -177.9267 2.3841 -0.1232 -179.8123 178.0479 -2.0241 -0.0018 179.9262 0.1012 179.9884 179.7914 -0.3214 0.145 -179.9316 -179.7813 0.1421 -179.9235 0.0426 0.1896 -179.8443 179.7972 -0.169 -0.1263 179.9075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 252 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13237 LenP2D= 41081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.04D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00237 0.00416 0.00488 0.00902 0.01040 0.01859 0.01912 0.01980 0.02009 0.02016 0.02030 0.02084 0.02085 0.02096 0.02103 0.02104 0.02108 0.02115 0.02119 0.02126 0.02131 0.02133 0.02143 0.02155 0.02229 0.02444 0.02950 0.03856 0.04229 0.04812 0.04953 0.05045 0.05383 0.05479 0.05610 0.05745 0.05809 0.06052 0.06250 0.06865 0.07109 0.08358 0.08546 0.08767 0.09105 0.09691 0.10844 0.11514 0.12040 0.13196 0.14389 0.15917 0.15973 0.15998 0.16000 0.16003 0.16008 0.16018 0.16062 0.18540 0.20660 0.21120 0.21984 0.22006 0.22091 0.22332 0.23150 0.23773 0.24441 0.24513 0.24881 0.25009 0.25058 0.25738 0.26470 0.27996 0.28777 0.28990 0.29754 0.30566 0.31223 0.32144 0.32420 0.32450 0.32738 0.32985 0.33195 0.33320 0.33407 0.33455 0.33482 0.33489 0.33612 0.34004 0.34363 0.34747 0.34769 0.34782 0.34835 0.35025 0.35056 0.35271 0.35380 0.37695 0.40822 0.41508 0.42002 0.42083 0.44589 0.45141 0.45506 0.45692 0.45832 0.46038 0.46056 0.46655 0.47978 0.51778 0.53239 RFO step: Lambda=-9.77089365D-09. 1 2 3 0.00201655 0.00000288 0.00000000 0.00000218 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.45530 2.79050 2.63631 2.68176 2.67031 2.81787 2.82679 2.81027 2.94915 2.09319 2.08377 2.98015 2.08638 2.08996 2.95218 2.08616 2.08866 2.08586 2.08715 2.89869 2.10481 2.08723 2.09191 2.09599 2.69588 2.67696 2.65603 2.67256 2.06706 2.67368 2.06811 2.66733 2.06989 2.06814 2.67114 2.67083 2.66984 2.06741 2.66494 2.06656 2.65971 2.06709 2.66342 2.06670 2.05937 2.09921 1.80680 2.00016 1.98325 1.84556 1.89107 1.93544 1.91726 1.98900 1.88361 1.86925 1.92675 1.90048 1.96663 1.92033 1.87985 1.80629 1.96222 1.91737 1.96638 1.93035 1.88118 1.82641 1.94910 1.92786 1.94267 1.94560 1.87345 1.89955 1.98574 1.90799 1.90229 1.89666 1.86981 1.86070 1.92922 1.91390 1.92112 1.93808 1.90083 2.02642 2.18193 2.07483 2.11166 2.05994 2.10624 2.09709 2.09869 2.08735 2.09754 2.06348 2.12214 2.10515 2.08123 2.09680 2.08538 2.09388 2.10392 2.15957 2.01319 2.10949 2.08432 2.10445 2.09441 2.09039 2.07967 2.11313 2.08136 2.09954 2.10228 2.07669 2.10308 2.10341 2.08040 2.07867 2.12411 -3.12464 -1.03693 1.05897 -3.12513 0.01182 -1.17316 2.07856 -0.23998 2.94809 0.70582 -1.34885 2.87009 -1.46365 2.76486 0.70062 -0.56638 -2.71330 1.50959 1.61405 -0.53286 -2.59316 -2.64568 1.51276 -0.57649 1.56488 -0.55986 -2.64912 -0.56490 -2.69163 1.49675 1.47214 -0.65459 -2.74940 -2.69517 1.46129 -0.63352 0.21339 -1.89027 2.30934 2.33541 0.23175 -1.85182 -1.84970 2.32982 0.24625 0.20624 2.31418 -1.87782 2.33018 -1.84507 0.24612 -1.84636 0.26158 2.35277 -3.07265 1.11758 -0.98871 -0.89790 -2.99085 1.18604 1.13424 -0.95871 -3.06501 0.09017 3.11872 -3.04708 -0.01853 -3.12430 0.00590 0.01253 -3.14045 3.04398 -0.09057 0.01215 -3.12240 -0.00027 3.13698 -3.13054 0.00671 0.00038 -3.14152 3.13469 -0.00720 -0.00632 3.13557 3.13966 -0.00164 -3.09853 0.04149 -0.00587 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-0.00077 -0.00081 -0.00086 0.00065 0.00078 -0.00077 -0.00084 0.00091 0.00077 -0.00006 -0.00008 -0.00012 -0.00036 -0.00038 -0.00042 0.00222 0.00241 0.00245 0.00251 0.00269 0.00273 0.00024 0.00023 0.00008 -0.00019 -0.00021 -0.00035 -0.00205 -0.00196 -0.00216 -0.00204 -0.00195 -0.00215 -0.00185 -0.00175 -0.00195 -0.00345 -0.00386 -0.00394 -0.00371 -0.00412 -0.00420 -0.00372 -0.00414 -0.00422 0.00326 0.00367 0.00358 0.00334 0.00375 0.00367 0.00350 0.00390 0.00382 -0.00062 -0.00066 -0.00056 -0.00061 -0.00065 -0.00055 -0.00046 -0.00050 -0.00040 0.00011 0.00019 -0.00001 0.00007 -0.00018 -0.00018 -0.00004 -0.00004 0.00002 0.00008 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00005 -0.00007 0.00002 0.00003 0.00000 0.00002 -0.00014 -0.00017 0.00001 -0.00001 0.00015 0.00017 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 3.45528 2.79051 2.63634 2.68174 2.67028 2.81799 2.82699 2.81035 2.94887 2.09318 2.08378 2.98022 2.08640 2.08993 2.95204 2.08616 2.08868 2.08584 2.08716 2.89868 2.10478 2.08722 2.09192 2.09599 2.69585 2.67699 2.65602 2.67254 2.06706 2.67367 2.06812 2.66733 2.06988 2.06814 2.67115 2.67083 2.66984 2.06740 2.66490 2.06657 2.65970 2.06710 2.66343 2.06671 2.05936 2.09915 1.80705 2.00021 1.98332 1.84535 1.89115 1.93534 1.91734 1.98911 1.88366 1.86940 1.92652 1.90061 1.96652 1.92039 1.87986 1.80607 1.96243 1.91725 1.96633 1.93041 1.88130 1.82650 1.94930 1.92772 1.94288 1.94520 1.87348 1.89944 1.98578 1.90793 1.90235 1.89661 1.86993 1.86078 1.92925 1.91389 1.92104 1.93812 1.90078 2.02643 2.18195 2.07480 2.11161 2.06000 2.10625 2.09711 2.09866 2.08735 2.09756 2.06348 2.12212 2.10514 2.08122 2.09682 2.08537 2.09386 2.10396 2.15959 2.01318 2.10948 2.08431 2.10450 2.09437 2.09039 2.07967 2.11312 2.08137 2.09951 2.10230 2.07671 2.10308 2.10339 2.08043 2.07866 2.12409 -3.12542 -1.03774 1.05811 -3.12448 0.01260 -1.17392 2.07772 -0.23906 2.94886 0.70576 -1.34893 2.86997 -1.46401 2.76448 0.70020 -0.56417 -2.71090 1.51204 1.61656 -0.53017 -2.59042 -2.64544 1.51299 -0.57641 1.56468 -0.56007 -2.64947 -0.56695 -2.69359 1.49459 1.47010 -0.65654 -2.75155 -2.69701 1.45953 -0.63548 0.20995 -1.89413 2.30540 2.33170 0.22762 -1.85603 -1.85343 2.32568 0.24203 0.20950 2.31784 -1.87424 2.33352 -1.84131 0.24979 -1.84286 0.26548 2.35658 -3.07327 1.11693 -0.98927 -0.89851 -2.99150 1.18548 1.13378 -0.95921 -3.06541 0.09028 3.11891 -3.04710 -0.01846 -3.12448 0.00572 0.01249 -3.14049 3.04400 -0.09050 0.01210 -3.12239 -0.00027 3.13700 -3.13054 0.00672 0.00038 -3.14153 3.13464 -0.00727 -0.00631 3.13561 3.13965 -0.00162 -3.09867 0.04133 -0.00586 3.13414 3.10118 -0.04239 0.00447 -3.13910 0.00258 3.14088 -3.13742 0.00087 0.00019 3.14058 -3.13939 0.00100 -3.14145 0.00207 0.00344 -3.13622 3.14005 -0.00347 -0.00034 3.13932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.012370 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.352989e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 10 11 12 17 5 6 9 7 23 24 8 25 26 8 27 28 29 30 10 31 32 33 34 12 13 14 15 35 16 36 16 37 38 18 19 20 39 21 40 22 41 22 42 1.8285 1.4767 1.3951 1.4191 1.4131 1.4912 1.4959 1.4871 1.5606 1.1077 1.1027 1.577 1.1041 1.106 1.5622 1.1039 1.1053 1.1038 1.1045 1.5339 1.1138 1.1045 1.107 1.1092 1.4266 1.4166 1.4055 1.4143 1.0938 1.4149 1.0944 1.4115 1.0953 1.0944 1.4135 1.4133 1.4128 1.094 1.4102 1.0936 1.4075 1.0939 1.4094 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 4 4 4 10 10 31 2 2 2 9 9 33 2 2 12 3 3 11 11 11 15 12 12 16 13 13 16 14 14 15 3 3 18 17 17 20 17 17 21 18 18 22 19 19 22 1 1 20 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 17 6 9 9 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 12 13 13 11 14 14 15 35 35 16 36 36 16 37 37 15 38 38 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21 117.9934 120.2757 103.5218 114.6007 113.6317 105.7428 108.3504 110.8928 109.851 113.9613 107.9231 107.1004 110.3949 108.8894 112.6798 110.0268 107.7073 103.4926 112.4268 109.8574 112.6654 110.6007 107.7838 104.6457 111.6754 110.4583 111.3065 111.4747 107.3409 108.8364 113.7748 109.3195 108.9934 108.6705 107.1322 106.6101 110.5364 109.6583 110.0721 111.0438 108.9095 116.1053 125.0152 118.879 120.9894 118.0259 120.6789 120.1542 120.246 119.5966 120.1803 118.2288 121.5896 120.6163 119.2454 120.1378 119.4836 119.9704 120.546 123.7341 115.3471 120.8646 119.4227 120.5762 120.0011 119.7703 119.1561 121.0735 119.253 120.2947 120.452 118.9858 120.4974 120.5167 119.1983 119.0989 121.7027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 11 11 11 10 10 17 17 12 12 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 2 2 13 13 2 2 12 12 3 3 11 11 11 11 35 35 12 12 36 36 13 13 37 37 3 3 19 19 3 3 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 10 11 11 12 12 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 33 34 12 13 11 14 18 19 7 23 24 7 23 24 8 25 26 8 25 26 10 31 32 10 31 32 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 2 33 34 2 33 34 2 33 34 3 14 3 14 15 35 15 35 16 36 16 36 16 37 16 37 15 38 15 38 14 38 14 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 -179.0288 -59.4118 60.6748 -179.0568 0.677 -67.2169 119.0928 -13.7496 168.9132 40.4405 -77.2836 164.4443 -83.861 158.4149 40.1427 -32.4514 -155.4608 86.493 92.4785 -30.5309 -148.577 -151.5865 86.6749 -33.0305 89.6608 -32.0777 -151.7832 -32.3662 -154.219 85.7572 84.3476 -37.5053 -157.5291 -154.4216 83.7255 -36.2983 12.2264 -108.3045 132.3157 133.8091 13.2781 -106.1017 -105.9802 133.4889 14.109 11.8166 132.5925 -107.5912 133.5095 -105.7145 14.1018 -105.7887 14.9873 134.8036 -176.0498 64.0328 -56.649 -51.4459 -171.3633 67.9549 64.9871 -54.9303 -175.6121 5.1661 178.6892 -174.585 -1.0618 -179.009 0.3382 0.7181 -179.9348 174.4072 -5.1896 0.6964 -178.9004 -0.0154 179.7356 -179.3668 0.3842 0.0216 -179.9956 179.6045 -0.4127 -0.3622 179.6551 179.889 -0.0937 -177.5328 2.3773 -0.3364 179.5738 177.6757 -2.4382 0.2554 -179.8585 0.1494 179.9594 -179.7613 0.0487 0.0118 179.9419 -179.872 0.0581 -179.9934 0.1179 0.197 -179.6918 179.9121 -0.199 -0.018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6510999999998 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7.446970 7.400431 7.721191 5.231234 5.256533 4.390565 3.698421 5.783431 4.709008 6.472931 6.031424 1.413342 2.458719 0.000000 2.799127 4.276722 3.761672 6.540842 6.875873 7.737861 7.507808 8.202677 5.250252 5.215169 4.641674 4.336750 5.749678 5.254151 6.464665 6.260122 2.440520 1.412818 2.832676 0.000000 2.799345 4.885998 3.693683 7.075176 7.360757 7.959300 7.489424 8.071130 5.694351 5.973670 5.447054 4.890199 6.813081 5.900190 7.567275 7.183260 2.442446 2.838724 1.410225 2.460148 0.000000 1.828468 4.985116 4.204807 6.989556 7.168471 8.083337 7.534231 8.294189 5.687957 5.937550 5.528939 5.123891 6.778379 6.105161 7.543388 7.260026 2.794986 2.433189 2.429313 1.407459 1.409423 0.000000 8.761069 5.709133 8.269642 2.119069 1.107667 2.709599 2.199203 2.894334 3.409374 4.448291 6.879156 8.085743 7.165098 9.323666 8.545199 9.534033 7.929809 7.655117 8.305454 7.762661 8.407467 8.135038 0.000000 6.978620 4.838297 7.122156 2.147602 1.102682 3.324879 2.247047 3.422769 2.650900 3.900781 6.101691 7.128827 6.663477 8.434897 8.051041 8.848346 6.555902 6.205954 6.840095 6.138568 6.782330 6.429938 1.787341 0.000000 9.297213 4.019912 6.397288 2.146549 3.297309 1.104064 3.347107 2.246927 2.575373 2.972231 4.994836 6.141799 5.275959 7.274464 6.569090 7.465953 6.669885 6.990440 7.098462 7.687703 7.787423 8.047005 3.771116 4.157112 0.000000 10.085839 5.235070 7.848610 2.128838 2.804038 1.105957 3.123314 2.214667 3.374456 3.892589 6.199809 7.482874 6.262692 8.591029 7.561873 8.632375 7.976481 8.049600 8.460653 8.593868 8.981784 9.031419 2.721211 3.837692 1.784621 0.000000 8.753610 6.617654 8.776515 3.381342 2.229079 3.346745 1.103946 2.233472 4.238626 5.661981 7.957996 8.950018 8.558985 10.301389 9.971254 10.768607 8.354063 8.365847 8.324933 8.335859 8.297599 8.296667 2.449442 2.781170 4.279764 3.746444 0.000000 7.329296 5.289697 7.172769 2.897994 2.197504 3.127184 1.105274 2.208451 3.111678 4.631970 6.675535 7.505171 7.489930 8.891108 8.884733 9.514443 6.712820 6.853582 6.587467 6.857740 6.594667 6.723312 3.084486 2.467889 3.753816 3.975588 1.784843 0.000000 9.093261 5.416410 7.360522 3.145793 3.299950 2.234106 2.216308 1.103790 3.537685 4.667260 6.641552 7.540783 7.275763 8.820952 8.603971 9.302827 7.347257 7.788594 7.321486 8.175712 7.733760 8.139106 3.918627 4.127496 2.421989 3.030645 2.892846 2.367534 0.000000 10.209320 6.462411 8.741370 3.298650 3.119970 2.219115 2.218948 1.104472 4.317198 5.387574 7.646675 8.732291 8.041399 9.975940 9.386658 10.276501 8.705300 8.948062 8.816775 9.282749 9.158171 9.375144 3.209116 4.150450 2.898195 2.355629 2.405137 3.028792 1.779025 0.000000 6.861405 2.574784 4.645812 2.188074 3.042145 2.641977 3.158657 3.080001 1.113815 2.169239 3.920339 4.784946 4.793164 6.136976 6.149072 6.725682 4.547416 4.872810 4.814719 5.406366 5.356176 5.616078 4.040234 3.282549 2.475509 3.693263 4.253787 2.849896 2.970142 4.166736 0.000000 5.923748 2.679462 4.878173 2.125641 2.583075 3.390429 3.374890 3.940489 1.104515 2.158148 3.992308 4.911878 4.794084 6.250416 6.162254 6.790176 4.403241 4.194457 4.849142 4.451253 5.075982 4.876621 3.533847 2.249886 3.637694 4.223128 4.338708 3.127481 4.216945 4.968653 1.784750 0.000000 7.475437 2.133745 4.784821 2.740754 3.908730 3.779869 5.046925 5.063096 2.178044 1.106989 2.764401 4.102863 2.857014 5.136812 4.213545 5.188368 4.829939 4.487626 5.824097 5.245387 6.428077 6.156822 4.406916 3.903705 3.699360 4.195650 6.020559 5.183928 5.459372 5.922690 3.088244 2.463124 0.000000 8.392352 2.124322 4.714553 2.696291 4.166643 2.998439 4.869738 4.357056 2.192025 1.109150 2.760645 4.085564 2.872458 5.114060 4.216118 5.173626 5.135375 5.282479 5.976981 6.228255 6.828426 6.921525 4.725985 4.554253 2.433660 3.488716 5.917579 5.032505 4.531124 5.174385 2.574492 3.090528 1.803177 0.000000 8.899698 2.775110 4.651465 4.698986 6.063932 5.244175 7.047917 6.683350 4.111567 2.586928 2.182714 3.445508 1.093842 3.921914 2.173633 3.440571 5.275392 5.146853 6.498832 6.294430 7.441513 7.333655 6.482108 6.206828 4.742761 5.496922 8.064292 7.190139 6.909109 7.456796 4.658057 4.603307 2.339564 2.379007 0.000000 7.903260 4.545221 2.607875 8.259904 9.412431 8.852742 9.989273 9.810139 6.946614 5.868422 3.439304 2.151343 3.922127 1.094398 3.444872 2.195843 3.641918 4.134483 4.668595 5.436908 5.852554 6.155396 10.229297 9.242322 8.161637 9.548793 11.072619 9.577385 9.552468 10.808766 6.877658 7.020384 6.131845 6.099846 5.015927 0.000000 10.196096 4.657778 5.326368 7.185127 8.544716 7.654965 9.509116 9.086490 6.497064 4.966050 3.440325 3.911487 2.171060 3.436776 1.095337 2.178200 6.228353 6.134880 7.559668 7.415328 8.631247 8.548565 8.953155 8.628130 7.033902 7.863270 10.540521 9.587398 9.214094 9.843463 6.916242 6.897292 4.726387 4.736107 2.489635 4.358647 0.000000 9.803537 5.330613 4.597171 8.666715 9.971791 9.189100 10.772527 10.433196 7.633163 6.229683 3.939121 3.434806 3.448065 2.178669 2.181794 1.094414 5.636442 5.762995 6.874176 7.092968 8.021299 8.096214 10.582751 9.920913 8.478292 9.628468 11.854276 10.607156 10.351361 11.315217 7.811874 7.876240 6.218117 6.200019 4.345203 2.534909 2.517657 0.000000 4.975964 3.077623 2.764954 6.093645 6.844221 7.211392 7.685460 8.054142 4.802528 4.139286 2.887282 2.637940 3.776685 3.405864 4.340896 4.195019 2.183614 1.094025 3.450771 2.176845 3.932740 3.426706 7.636882 6.324090 6.977331 7.940351 8.649207 7.258026 8.084292 9.109515 5.116714 4.334440 4.038879 5.002594 4.436177 3.841464 5.266125 5.049087 0.000000 4.984759 4.376042 2.571729 7.055339 7.672516 7.608858 7.642934 7.801674 5.609923 5.649329 4.741866 3.975162 6.132973 4.912589 6.775474 6.267346 2.167821 3.440551 1.093578 3.926033 2.185546 3.430745 8.749308 7.386260 7.151277 8.649318 8.574932 6.804081 7.260748 8.870113 5.005106 5.400389 6.363317 6.214083 6.873344 4.782381 7.867456 7.072766 4.342246 0.000000 2.927630 4.855303 4.664062 6.810025 7.042007 8.122612 7.831811 8.638300 5.657641 5.605125 5.177399 5.015650 6.109065 5.838152 6.795184 6.684530 3.435672 2.179852 3.926499 1.093859 3.448487 2.176699 7.827441 6.205996 8.177300 8.896500 8.596705 7.263915 8.736207 9.685689 5.993490 4.767986 5.425268 6.661918 6.560090 6.076677 7.654922 7.477145 2.511645 5.019885 0.000000 2.928301 5.781148 4.566676 7.693861 7.857964 8.489726 7.797791 8.413660 6.369339 6.810965 6.414937 5.846014 7.804744 6.842419 8.573591 8.161608 3.437760 3.932343 2.179503 3.448435 1.093651 2.178985 8.924583 7.292257 8.339910 9.547108 8.528155 6.816956 7.990661 9.470945 5.910837 5.764151 7.335262 7.628889 8.417733 6.724895 9.647111 8.983614 5.026357 2.529695 4.347537 0.000000 0.2188361 0.1723939 0.1057414 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= 252 252 252 252 253 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 13161 LenP2D= 40696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 251 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1361.48647028163 -1361.58345238057 -0.096982098937 -1361.79547108512 -0.212018704546 -1361.79227986988 0.003191215240 -1361.83337379458 -0.041093924702 -1361.83501626366 -0.001642469086 -1361.83516077537 -0.000144511709 -1361.83518680317 -0.000026027793 -1361.83519051574 -0.000003712576 -1361.83540365325 -0.000213137507 -1361.83540421718 -0.000000563931 -1361.83540412300 0.000000094179 -1361.83540433281 -0.000000209813 -1361.83540434009 -0.000000007280 -1361.83540434068 -0.000000000588 -1361.83540434077 -0.000000000094 -1361.83540434075 0.000000000026 -1361.83540434 17 1.356910518622e+03 -6.875114989469e+03 2.315561471120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.13258408e-01 -1.02174022e+00 -1.84583602e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 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 1 1 1 -0.016014096 0.042729946 -0.014806510 -0.005389027 0.004021669 0.002256059 0.001217590 -0.008194942 0.002843834 0.003819295 0.020048922 0.009237596 -0.002998113 -0.010495337 -0.014012821 -0.000020734 -0.013446312 -0.011511630 -0.007302336 0.009124539 0.000446528 -0.003526217 -0.001535019 0.010355242 -0.003509571 -0.008563785 -0.008809857 0.000492608 0.015100135 0.010224443 0.010297782 0.007904623 0.005970060 0.006421377 -0.006454537 0.002343601 -0.003297786 -0.003464266 -0.003487371 0.003457549 0.000287980 0.001475812 0.002569664 -0.009910495 -0.006090763 0.012176967 -0.002694277 -0.000784679 -0.003747511 0.005060409 0.012897907 0.002363364 -0.006171643 -0.000718623 0.001038682 -0.001567372 -0.002272588 0.000199205 0.000874742 -0.005961470 -0.002674533 0.005427890 0.005187471 0.007845063 -0.020884826 0.007537985 -0.002290307 0.002962637 0.002197268 0.002950309 -0.002559571 0.000105029 0.002535163 0.001300872 -0.002477603 -0.000945297 0.001030595 0.003647100 -0.001652493 0.000208859 -0.001069897 0.001193038 0.001065350 0.000798778 0.001052556 0.000939471 0.000935640 -0.000829950 -0.001720872 0.000348319 0.000564542 -0.003211280 0.001172900 -0.000425284 -0.006011053 -0.000207519 -0.003621559 -0.001548022 -0.003522255 -0.004602468 -0.003523707 -0.000810988 -0.004087513 -0.002461217 -0.002188365 0.000538452 0.001929890 0.002090743 0.000895260 -0.002883756 -0.001639217 0.004349182 -0.001672075 -0.000578152 0.001740747 -0.002654540 -0.002408446 0.000518176 -0.001706465 0.002561789 -0.000278981 0.001127752 -0.002214055 -0.001022796 0.002189083 0.000938706 0.042729946 0.006994119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1361.85059782073 -1361.85061487880 -0.000017058061 -1361.85061486524 0.000000013553 -1361.85061491361 -0.000000048368 -1361.85061492060 -0.000000006992 -1361.85061492238 -0.000000001775 -1361.85061492242 -0.000000000038 -1361.85061492246 -0.000000000042 -1361.85061492 8 1.356016997554e+03 -6.822387453615e+03 2.289680576783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.696261 -18.802714 -18.797917 -13.992470 -9.974682 -9.972499 -9.968617 -9.960030 -9.954811 -9.925254 -9.920299 -9.919741 -9.919554 -9.918595 -9.915058 -9.915019 -9.914605 -9.914143 -9.913198 -9.910156 -9.895732 -9.894570 -9.175281 -7.001006 -6.987267 -6.987076 -0.989600 -0.970411 -0.849091 -0.805039 -0.783817 -0.755397 -0.719552 -0.696298 -0.688573 -0.685643 -0.661164 -0.653170 -0.646414 -0.590659 -0.578123 -0.560193 -0.546314 -0.530211 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-0.34210 0.14156 -0.93226 -0.01763 -0.06229 0.16100 0.18028 0.81228 0.54600 -0.85076 1.70828 0.19427 -1.54335 -0.76750 -1.64335 0.35229 -0.73415 -1.03720 1.16907 -1.39732 -0.04805 1.75859 1.51416 0.06499 0.12791 -0.13601 -0.13538 0.00182 0.09236 0.05311 -0.26356 -0.08964 0.00396 -0.00732 -0.09486 -0.01920 0.01269 -0.12388 0.03454 -0.00712 -0.00578 -0.02222 -0.00228 0.00562 0.00647 0.00066 -0.00653 0.06358 -0.02828 0.00060 0.00154 -0.03277 -0.05364 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22403 0.97448 1.01056 1.08603 0.92882 1.80021 1.78646 1.80095 0.22807 0.22869 0.22751 0.88500 0.71475 0.89972 0.93950 0.66205 0.93197 1.13231 0.85936 0.94235 0.91207 0.96683 1.20888 1.25852 0.16655 0.39318 0.42077 1.13226 0.85942 0.93833 0.91306 1.28819 0.99432 1.16825 0.42989 0.20065 0.37592 1.15946 0.83085 0.83736 0.73694 0.92292 0.97260 1.09762 0.10049 0.15161 0.26612 1.17438 0.81418 0.73607 0.62587 0.83252 0.88792 0.89710 0.16126 0.18965 0.12541 1.17438 0.81417 0.73502 0.63440 0.88609 0.87431 0.85546 0.14453 0.14627 0.16438 1.17433 0.81427 0.72753 0.60973 0.91098 0.88101 0.85684 0.21294 0.14360 0.11135 1.17434 0.81427 0.72646 0.61283 0.88613 0.85660 0.90261 0.16339 0.10745 0.19399 1.17432 0.81413 0.73210 0.64443 0.81048 0.89077 0.93396 0.02911 0.13900 0.19350 1.17445 0.81403 0.75034 0.62255 0.76319 0.89314 0.91749 0.04194 0.14900 0.17964 1.17441 0.81393 0.77339 0.29458 0.78296 0.89376 0.87048 -0.04785 0.04600 0.12879 1.17437 0.81395 0.76399 0.35339 0.94352 0.79069 0.81802 -0.03721 0.08885 0.13713 1.17432 0.81413 0.74676 0.53348 0.93287 0.87012 0.83493 0.06051 0.13985 0.23226 1.17438 0.81407 0.75379 0.54057 0.91157 0.88342 0.82444 0.12347 0.10116 0.21010 1.17441 0.81412 0.75282 0.54549 0.90281 0.88723 0.81479 -0.00880 0.16364 0.19332 1.17439 0.81419 0.75235 0.52644 0.93290 0.86613 0.81468 0.12519 0.06337 0.16034 1.17448 0.81405 0.77940 0.29484 0.81245 0.77764 0.93499 0.13600 -0.03522 -0.07713 1.17433 0.81413 0.75212 0.51026 0.81373 0.90909 0.90946 0.24130 0.11121 0.08230 1.17434 0.81411 0.75053 0.54622 0.80001 0.88722 0.94082 0.21332 0.05866 0.18770 1.17439 0.81410 0.75305 0.52645 0.78962 0.88215 0.94249 0.19248 -0.00604 0.13694 1.17439 0.81413 0.75448 0.51341 0.79600 0.90952 0.90929 0.22145 0.10490 -0.01511 1.17448 0.81403 0.74774 0.64548 0.83881 0.77209 0.92723 0.21274 0.00451 -0.01885 0.51652 0.26828 0.51694 0.24702 0.51729 0.27225 0.51740 0.24694 0.51389 0.26709 0.51584 0.25794 0.51570 0.25795 0.51519 0.26248 0.51207 0.27712 0.51456 0.26038 0.51312 0.26303 0.51448 0.27062 0.51559 0.22827 0.51128 0.23132 0.51555 0.25710 0.51512 0.25320 0.51177 0.22954 0.51087 0.23003 0.51172 0.23609 0.51174 0.23356 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 Cl O O 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 H H H -0.072637 -0.260827 -0.300292 -0.075952 -0.444360 -0.429030 -0.442578 -0.438065 -0.361805 -0.305796 0.269545 0.153302 -0.339225 -0.336963 -0.239843 -0.229972 0.388521 -0.317928 -0.372933 -0.205611 -0.182455 -0.118253 0.215201 0.236040 0.210458 0.235657 0.219019 0.226221 0.226357 0.222335 0.210811 0.225061 0.223845 0.214900 0.256140 0.257398 0.227353 0.231680 0.258690 0.259104 0.252192 0.254699 0.00000 -5.89578371e-01 -1.24589435e+00 -1.68138390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4986 -3.1667 -0.4274 3.5294 -123.1749 -144.7771 -134.5811 -1.9806 -3.8823 5.1805 11.0028 -10.5994 -0.4034 -1.9806 -3.8823 5.1805 18.4883 -226.2172 16.0106 10.4472 -77.8621 1.0063 12.2819 -18.6031 14.6095 12.7081 -6241.6322 -6406.9786 -749.8614 -436.5096 -54.0959 -470.9077 82.3674 -122.7714 -66.2484 -2087.5230 -1297.4855 -1069.7442 -30.5486 -92.1373 -123.1377 0 -1361.8506149 5.846E-9 8.987E-6 8.1802984,-7.8803899,-0.2999085,-1.4725407,-2.8863686,3.8516116 C01 [X(C18H20Cl1N1O2)] -0.5895784 -1.2458944 -0.1681384 @ 0.000002734 0.000000309 -0.000005690 -0.000003612 0.000024325 -0.000012883 -0.000002251 -0.000000228 -0.000007843 0.000008768 0.000001616 -0.000024396 -0.000026386 0.000001381 -0.000003322 -0.000034971 -0.000007956 0.000025078 0.000008756 0.000009542 -0.000010233 0.000018285 -0.000009161 -0.000017060 0.000020858 0.000013304 0.000015209 -0.000016589 -0.000004137 0.000010463 0.000013031 -0.000007774 0.000020841 -0.000012663 0.000001504 0.000011689 0.000018265 -0.000005501 -0.000001869 -0.000001569 -0.000011492 -0.000004740 -0.000009597 -0.000003856 0.000005555 0.000000949 0.000004290 0.000014413 0.000001731 -0.000002613 0.000013041 0.000000762 -0.000001828 -0.000000309 -0.000001029 0.000001892 -0.000010952 0.000002821 -0.000002668 0.000003214 0.000002767 -0.000006204 -0.000002920 0.000005377 -0.000006538 -0.000003354 0.000006430 0.000004976 -0.000002484 0.000009151 0.000002186 -0.000005388 0.000003513 0.000004882 0.000001235 0.000005016 0.000004248 0.000000236 -0.000005213 -0.000004619 -0.000004364 -0.000003730 0.000000378 -0.000008021 -0.000001731 0.000002598 -0.000005549 -0.000007876 0.000012305 -0.000008891 0.000002206 -0.000002428 -0.000005595 -0.000004318 -0.000006404 -0.000006227 -0.000000519 -0.000002264 0.000001231 0.000001403 -0.000001317 -0.000001877 0.000000477 -0.000002478 0.000008328 -0.000001580 -0.000000527 0.000009544 -0.000001880 -0.000002247 0.000009640 -0.000001173 -0.000000108 0.000011840 0.000001426 0.000000374 -0.000000829 -0.000002757 0.000005285 0.000000449 0.000005234 -0.000005611 -0.000003210 -0.000000515 0.000002562 -0.000004001 297.6510999999998 AuxInfo=1/0/N:15,16,7,8,13,14,20,21,18,19,5,6,9,10,22,17,11,12,1,4,2,3/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:42ClOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s2;s3s11;s11;s12;s13;s14s15;s3;s17;s17;s18;s19;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000213431 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6510999999998 0 1 AuxInfo=1/0/N:15,16,7,8,13,14,20,21,18,19,5,6,9,10,22,17,11,12,1,4,2,3/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:42ClOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s2;s3s11;s11;s12;s13;s14s15;s3;s17;s17;s18;s19;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17082.inp" -scrdir="/scratch/" chk=000213431-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 000213431 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 35 16 16 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 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 (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| 0.000338 0.000065 0.088335 0.026524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.169368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.8393227774 268 620 268 84 84 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 42 42 42 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 0 297.6510999999998 AuxInfo=1/0/N:15,16,7,8,13,14,20,21,18,19,5,6,9,10,22,17,11,12,1,4,2,3/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:42ClOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s2;s3s11;s11;s12;s13;s14s15;s3;s17;s17;s18;s19;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.599497 0.000000 6.032790 2.773610 0.000000 8.001207 3.727232 6.342866 0.000000 7.862791 4.884553 7.327247 1.491150 0.000000 9.162696 4.470259 6.978974 1.495871 2.346112 0.000000 8.177211 5.535741 7.718546 2.433490 1.560626 2.484634 0.000000 9.183918 5.447144 7.682762 2.472241 2.452303 1.577029 1.562225 0.000000 6.877721 2.414221 4.898042 1.487132 2.506267 2.496527 3.173262 3.292033 0.000000 7.354259 1.476670 4.248715 2.457130 3.766239 3.260208 4.606521 4.454500 1.533921 0.000000 7.241918 1.395077 2.476664 4.904910 6.145650 5.565753 6.875444 6.681033 3.728772 2.461842 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1.093859 3.448487 2.176699 7.827442 6.205997 8.177301 8.896500 8.596705 7.263916 8.736208 9.685690 5.993491 4.767986 5.425269 6.661919 6.560090 6.076677 7.654922 7.477144 2.511645 5.019885 0.000000 2.928301 5.781148 4.566677 7.693861 7.857963 8.489726 7.797790 8.413659 6.369338 6.810964 6.414936 5.846014 7.804743 6.842418 8.573590 8.161607 3.437760 3.932343 2.179503 3.448435 1.093650 2.178985 8.924582 7.292257 8.339909 9.547107 8.528155 6.816955 7.990660 9.470944 5.910837 5.764151 7.335262 7.628889 8.417733 6.724896 9.647111 8.983614 5.026357 2.529695 4.347537 0.000000 C18H20ClNO2 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 0 297.6510999999998 AuxInfo=1/0/N:15,16,7,8,13,14,20,21,18,19,5,6,9,10,22,17,11,12,1,4,2,3/E:(3,4)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:42ClOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s2s9;s2;s3s11;s11;s12;s13;s14s15;s3;s17;s17;s18;s19;s1s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2188361 0.1723939 0.1057414 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= 15576 NPrTT= 78336 LenC2= 13161 LenP2D= 40696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.51D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 253 253 254 255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1361.52361000912 -1361.60691725466 -0.083307245538 -1361.80605388469 -0.199136630023 -1361.80956043975 -0.003506555065 -1361.84884611006 -0.039285670309 -1361.85051251917 -0.001666409105 -1361.85068574151 -0.000173222348 -1361.85071436623 -0.000028624715 -1361.85071849765 -0.000004131419 -1361.85050720352 0.000211294128 -1361.85050805278 -0.000000849265 -1361.85050789901 0.000000153775 -1361.85050821388 -0.000000314874 -1361.85050822207 -0.000000008184 -1361.85050822289 -0.000000000826 -1361.85050822304 -0.000000000151 -1361.85050822299 0.000000000050 -1361.85050822 17 1.356017461277e+03 -6.822388301544e+03 2.289681009267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419953. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.81D+02 8.10D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 8.92D+01 1.94D+00. 126 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 6.98D-01 1.36D-01. 126 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.83D-04 3.44D-03. 80 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.33D-07 3.37D-05. 5 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 9.64D-12 3.64D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.14D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 592 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.471 -2.763 283.655 -8.367 -7.975 166.555 306.081 2.296 484.751 -29.921 -19.783 332.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4132.500S 2017-11-17T03:17:31.000+01:00 -100.69625 -18.80270 -18.79792 -13.99246 -9.97468 -9.97249 -9.96862 -9.96003 -9.95482 -9.92525 -9.92029 -9.91973 -9.91955 -9.91859 -9.91505 -9.91501 -9.91460 -9.91414 -9.91319 -9.91015 -9.89573 -9.89457 -9.17527 -7.00099 -6.98726 -6.98707 -0.98960 -0.97041 -0.84908 -0.80503 -0.78381 -0.75539 -0.71955 -0.69629 -0.68857 -0.68564 -0.66116 -0.65317 -0.64641 -0.59066 -0.57812 -0.56019 -0.54631 -0.53021 -0.52195 -0.51248 -0.50079 -0.47854 -0.44745 -0.44092 -0.43955 -0.43350 -0.42729 -0.42426 -0.41565 -0.40505 -0.39774 -0.39463 -0.38844 -0.37300 -0.36494 -0.36364 -0.35832 -0.34744 -0.34000 -0.33936 -0.33216 -0.33090 -0.31727 -0.31293 -0.30834 -0.30577 -0.30170 -0.29973 -0.28478 -0.28254 -0.27909 -0.26329 -0.26291 -0.23648 -0.22899 -0.20235 -0.19202 -0.16997 -0.04812 -0.04577 -0.03443 -0.03040 -0.00924 0.03222 0.05913 0.07714 0.08452 0.09061 0.09268 0.09433 0.09791 0.10409 0.11182 0.11461 0.12320 0.12660 0.13006 0.13278 0.13521 0.14179 0.14538 0.14857 0.15030 0.15796 0.16025 0.16898 0.17791 0.18037 0.18201 0.19321 0.20652 0.20868 0.20903 0.22019 0.22633 0.23196 0.23497 0.23943 0.24428 0.25566 0.25685 0.25857 0.26983 0.27342 0.27786 0.27914 0.28608 0.29369 0.29806 0.29999 0.30514 0.31526 0.32242 0.33402 0.33954 0.34398 0.34548 0.35040 0.35136 0.35757 0.35975 0.36637 0.37084 0.37186 0.38116 0.38204 0.38674 0.39095 0.39776 0.40002 0.40563 0.40795 0.40971 0.41672 0.42400 0.42520 0.42969 0.43244 0.44153 0.45035 0.45223 0.46061 0.47127 0.47940 0.48161 0.49329 0.50317 0.51650 0.51846 0.52760 0.55566 0.55769 0.59056 0.59693 0.60543 0.61037 0.61538 0.63244 0.64187 0.65066 0.66652 0.69145 0.70228 0.70640 0.71681 0.73325 0.76453 0.76949 0.79222 0.83273 0.84295 0.87958 0.88368 0.89089 0.89871 0.90789 0.91968 0.92337 0.93855 0.94631 0.94903 0.95727 0.97260 0.97712 0.99420 0.99858 1.00275 1.01760 1.04158 1.05111 1.06755 1.08376 1.08667 1.09891 1.11541 1.12390 1.13834 1.14979 1.15600 1.17417 1.18254 1.20457 1.21586 1.23233 1.23416 1.25050 1.28110 1.30321 1.37591 1.39403 1.45363 1.47254 1.50349 1.52900 1.80229 1.82333 5.88134 5.91186 5.91639 8.80725 22.25272 22.29868 22.47213 22.49993 22.52299 22.53028 22.56624 22.57616 22.58892 22.60745 22.61442 22.64168 22.64848 22.65959 22.67624 22.68713 22.76318 22.76784 31.52896 41.56598 41.58190 217.70806 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 Cl O O 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 H H H -0.072657 -0.260859 -0.300346 -0.075792 -0.444270 -0.429139 -0.442685 -0.438016 -0.361747 -0.305776 0.269694 0.153302 -0.339234 -0.337027 -0.239825 -0.230014 0.388624 -0.317985 -0.372961 -0.205716 -0.182483 -0.118185 0.215165 0.236004 0.210459 0.235650 0.219048 0.226241 0.226337 0.222319 0.210806 0.225023 0.223833 0.214887 0.256067 0.257439 0.227330 0.231691 0.258714 0.259130 0.252243 0.254711 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 Cl O O N C C C C C C C C C C C C C C C C C C -0.072657 -0.260859 -0.300346 -0.075792 0.006899 0.016970 0.002604 0.010640 0.074081 0.132944 0.269694 0.153302 -0.083167 -0.079588 -0.012495 0.001678 0.388624 -0.059271 -0.113830 0.046526 0.072227 -0.118185 0.00000 1.17818721e+00 7.25309417e-01 -1.19509738e-01 1.97470629e+02 -2.76284955e+00 2.83654881e+02 -8.36701535e+00 -7.97460895e+00 1.66555190e+02 -24.3385 -6.6842 -5.1397 -0.0005 0.0017 0.0020 5.4088 11.9848 25.4579 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.2546 10.1865 25.3460 35.6888 48.1935 62.5398 67.8456 89.5317 98.6845 126.9277 144.4263 165.3005 193.0735 214.5741 258.1923 280.8436 301.7707 316.4904 350.5494 389.4772 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