Gaussian 09 GINC-KIMIK2023 CBGUSER 000213437 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 309.6617999999998 0 1 AuxInfo=1/0/N:10,11,7,8,16,17,6,14,15,21,22,19,20,5,9,23,18,12,13,1,4,2,3/E:(1,2)(3,4)(10,11)(12,13)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s6;s7;s8;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10437.inp" -scrdir="/scratch/" chk=000213437.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 000213437 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 9 12 13 18 5 7 8 6 24 25 9 26 27 10 28 29 11 30 31 32 33 34 35 36 37 38 39 13 14 15 16 40 17 41 17 42 43 19 20 21 44 22 45 23 46 23 47 1.7261 1.4685 1.3657 1.4012 1.3887 1.4991 1.5014 1.503 1.5393 1.1114 1.1132 1.5228 1.1088 1.1128 1.5297 1.1114 1.1139 1.5295 1.1126 1.1137 1.103 1.1018 1.0986 1.0953 1.0944 1.0983 1.0958 1.0942 1.4223 1.3991 1.3918 1.4014 1.0855 1.4018 1.0901 1.3953 1.0905 1.0881 1.4013 1.409 1.397 1.0877 1.3912 1.0887 1.3963 1.0905 1.4014 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 9 13 5 5 7 4 4 4 6 6 24 5 5 5 9 9 26 4 4 4 10 10 28 4 4 4 11 11 30 2 2 2 6 6 32 7 7 7 34 34 35 8 8 8 37 37 38 2 2 13 3 3 12 12 12 16 13 13 17 14 14 17 15 15 16 3 3 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 18 7 8 8 6 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 14 14 12 15 15 16 40 40 17 41 41 17 42 42 16 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 21 22 22 118.3676 118.0132 111.4289 110.9071 110.9368 108.5262 109.2502 113.3002 109.4689 109.626 106.6146 111.9801 109.8761 109.6581 110.2727 109.4353 105.4073 110.1789 112.812 107.9577 110.3129 108.971 106.4499 109.7373 112.7224 108.5584 110.2396 109.1463 106.3181 102.7231 107.7971 108.923 112.6057 113.5827 110.7038 110.6881 112.0628 111.0015 106.983 107.9492 107.9685 110.8317 111.9209 111.0506 106.8373 108.0765 107.9344 114.3439 126.4297 119.2264 121.7096 116.8223 121.1257 119.2799 121.06 119.6556 119.0322 119.6509 121.3144 121.1402 119.0757 119.7841 120.1942 119.5357 120.2701 124.544 112.9625 122.4374 118.488 120.797 120.7145 118.5279 119.6798 121.7916 119.1702 120.3095 120.5203 119.1078 120.5122 120.3794 118.9739 118.7666 122.2577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 18 18 13 13 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 2 2 14 14 2 2 13 13 3 3 12 12 12 12 40 40 13 13 41 41 14 14 42 42 3 3 20 20 3 3 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 47 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 12 12 13 13 18 18 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 32 33 13 14 12 15 19 20 6 24 25 6 24 25 10 28 29 10 28 29 11 30 31 11 30 31 9 26 27 9 26 27 9 26 27 2 32 33 2 32 33 2 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 15 3 15 16 40 16 40 17 41 17 41 17 42 17 42 16 43 16 43 15 43 15 43 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 1 22 1 22 1 21 1 21 173.8117 -67.0875 53.0826 -173.9654 5.9889 64.8828 -121.7667 19.5695 -163.1065 154.7908 35.4927 -83.2031 -81.094 159.6079 40.9121 -73.7068 50.0597 167.3989 162.1948 -74.0388 43.3004 158.076 -78.6452 38.8654 -77.5287 45.7501 163.2607 179.8439 -57.2519 58.161 -60.9954 61.9088 177.3217 55.6224 178.5267 -66.0605 -76.6474 167.6673 40.8248 160.6734 44.988 -81.8545 45.1633 -70.522 162.6355 -50.8832 68.4538 -170.7393 -176.0875 -56.7505 64.0564 67.3902 -173.2729 -52.466 -50.7081 68.4479 -170.852 -175.4353 -56.2794 64.4207 68.1409 -172.7032 -52.003 -6.8646 -179.9312 173.1776 0.1109 179.6954 0.4654 -0.3524 -179.5823 -173.1526 6.2852 0.2394 179.6772 0.2494 -179.6471 179.4903 -0.4062 -0.3464 179.643 -179.7745 0.2149 0.1047 -179.8845 -179.9995 0.0113 177.8754 -2.3572 0.795 -179.4376 -178.1045 2.2021 -0.7161 179.5904 0.0168 -179.9432 -179.7508 0.2891 -0.1727 -179.9069 179.5139 -0.2202 178.5987 -0.9099 -1.4414 179.05 -178.5202 0.9895 1.2144 -179.276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90654 LenC2= 15927 LenP2D= 49363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.04D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00226 0.00285 0.00374 0.00402 0.00448 0.00514 0.00797 0.01094 0.01637 0.01866 0.01920 0.02011 0.02046 0.02066 0.02076 0.02089 0.02100 0.02102 0.02113 0.02119 0.02123 0.02125 0.02134 0.02143 0.02154 0.02157 0.02301 0.02379 0.03539 0.04015 0.04482 0.04638 0.04849 0.04943 0.05345 0.05401 0.05442 0.05496 0.05529 0.05623 0.05652 0.05791 0.06987 0.08330 0.09176 0.09378 0.09420 0.11386 0.12456 0.12678 0.12930 0.13048 0.13280 0.15581 0.15844 0.15911 0.15995 0.15999 0.16000 0.16000 0.16002 0.16003 0.16005 0.16035 0.16072 0.16082 0.16210 0.18881 0.19451 0.20835 0.21878 0.21975 0.22031 0.22253 0.22267 0.23211 0.23858 0.24196 0.24298 0.24848 0.24960 0.25067 0.25397 0.25798 0.26734 0.28783 0.29499 0.29546 0.29912 0.30696 0.31943 0.32199 0.32255 0.32315 0.32370 0.32416 0.32493 0.32634 0.33097 0.33363 0.33509 0.33561 0.33657 0.33866 0.34076 0.34256 0.34320 0.34479 0.34643 0.34734 0.34766 0.34799 0.34897 0.34993 0.35070 0.35270 0.35507 0.37599 0.38724 0.41364 0.41876 0.42415 0.43666 0.44846 0.45114 0.45587 0.45896 0.46060 0.46469 0.47133 0.47638 0.49860 0.55677 0.63988 RFO step: Lambda=-1.28788138D-07. 1 2 0.00083229 0.00000027 0.00000042 0.00000041 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 A83 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 3.45483 2.79949 2.63604 2.68203 2.67045 2.81287 2.81628 2.81958 2.91886 2.09116 2.10781 2.89065 2.09163 2.08965 2.91113 2.11635 2.08822 2.91061 2.11522 2.08914 2.09563 2.09877 2.08629 2.08917 2.09053 2.08643 2.08849 2.09064 2.69753 2.67632 2.65553 2.67310 2.06690 2.67410 2.06808 2.66711 2.06988 2.06812 2.67137 2.66999 2.66983 2.06775 2.66537 2.06647 2.65933 2.06700 2.66351 2.06678 2.06444 2.09533 1.96082 1.95261 1.95584 1.95622 1.88892 1.95057 1.89041 1.91063 1.86367 1.97265 1.90088 1.92801 1.90031 1.89320 1.86559 1.97176 1.94221 1.87896 1.92077 1.89034 1.85481 1.97061 1.93832 1.88254 1.92101 1.89561 1.85091 1.86737 1.90208 1.90636 1.94291 1.94308 1.90121 1.92043 1.95681 1.92739 1.88343 1.89804 1.87599 1.92235 1.95549 1.92695 1.88270 1.89841 1.87619 2.02454 2.18445 2.07417 2.11005 2.06109 2.10671 2.09753 2.09887 2.08667 2.09713 2.06370 2.12234 2.10495 2.08156 2.09666 2.08574 2.09345 2.10399 2.15538 2.01695 2.10979 2.08447 2.10326 2.09545 2.09009 2.07978 2.11327 2.08070 2.09967 2.10282 2.07642 2.10299 2.10376 2.07933 2.07904 2.12474 3.11541 -1.06510 1.01013 3.14068 0.00715 1.12390 -2.12778 0.34483 -2.84603 2.66283 0.57927 -1.46808 -1.40271 2.79691 0.74956 -1.32731 0.84364 2.86955 2.73997 -1.37227 0.65363 2.71606 -1.39973 0.62146 -1.34680 0.82059 2.84179 3.07582 -1.09292 0.95104 -1.12468 0.98977 3.03372 0.90123 3.01568 -1.22356 -1.17491 3.03184 0.90681 2.99350 0.91707 -1.20796 0.96934 -1.10709 3.05107 -1.00968 1.08651 -3.10515 3.09087 -1.09612 0.99541 1.07008 -3.11691 -1.02539 -1.00965 1.08605 -3.10652 3.09668 -1.09080 0.99981 1.07742 -3.11005 -1.01944 -0.08550 -3.11412 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0.00021 0.00023 0.00024 0.00017 0.00019 0.00019 0.00019 0.00021 0.00022 0.00009 0.00003 0.00010 0.00004 -0.00004 -0.00008 -0.00005 -0.00009 -0.00006 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00005 0.00005 -0.00004 -0.00001 -0.00007 -0.00004 0.00004 0.00000 0.00004 0.00000 -0.00012 -0.00011 0.00001 0.00001 0.00014 0.00010 0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00003 -0.00006 -0.00003 -0.00002 -0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00008 0.00007 0.00003 0.00002 -0.00004 -0.00001 0.00006 -0.00001 0.00002 -0.00002 0.00007 -0.00003 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00016 -0.00013 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00015 0.00013 0.00012 -0.00032 -0.00024 -0.00070 -0.00074 0.00065 0.00045 -0.00045 -0.00041 -0.00042 -0.00034 -0.00030 -0.00031 -0.00007 -0.00005 -0.00005 -0.00019 -0.00016 -0.00016 -0.00021 -0.00023 -0.00022 -0.00008 -0.00009 -0.00009 0.00037 0.00037 0.00032 0.00032 0.00032 0.00027 0.00031 0.00030 0.00026 -0.00014 -0.00014 -0.00014 -0.00013 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 0.00018 0.00019 0.00018 0.00013 0.00013 0.00013 0.00015 0.00016 0.00015 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00012 0.00016 0.00004 0.00008 -0.00014 -0.00017 -0.00006 -0.00008 -0.00002 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00005 -0.00003 0.00004 0.00002 0.00004 0.00002 -0.00020 -0.00021 0.00001 0.00000 0.00021 0.00018 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 3.45480 2.79951 2.63606 2.68197 2.67042 2.81286 2.81623 2.81955 2.91889 2.09115 2.10780 2.89064 2.09162 2.08966 2.91115 2.11635 2.08822 2.91061 2.11521 2.08914 2.09562 2.09877 2.08629 2.08917 2.09052 2.08643 2.08849 2.09063 2.69752 2.67632 2.65556 2.67309 2.06690 2.67407 2.06807 2.66711 2.06988 2.06812 2.67136 2.66998 2.66982 2.06775 2.66537 2.06647 2.65933 2.06700 2.66350 2.06678 2.06437 2.09541 1.96089 1.95264 1.95587 1.95618 1.88891 1.95063 1.89040 1.91065 1.86365 1.97272 1.90085 1.92799 1.90029 1.89322 1.86559 1.97176 1.94226 1.87894 1.92075 1.89033 1.85480 1.97060 1.93833 1.88254 1.92100 1.89562 1.85092 1.86740 1.90208 1.90633 1.94289 1.94311 1.90122 1.92044 1.95680 1.92740 1.88344 1.89803 1.87599 1.92235 1.95548 1.92695 1.88270 1.89840 1.87620 2.02458 2.18441 2.07417 2.11021 2.06096 2.10668 2.09755 2.09885 2.08667 2.09715 2.06366 2.12236 2.10494 2.08158 2.09666 2.08574 2.09347 2.10398 2.15533 2.01698 2.10981 2.08447 2.10325 2.09547 2.09007 2.07979 2.11328 2.08069 2.09968 2.10282 2.07642 2.10299 2.10376 2.07932 2.07904 2.12475 3.11555 -1.06497 1.01025 3.14036 0.00691 1.12320 -2.12851 0.34548 -2.84558 2.66238 0.57886 -1.46849 -1.40306 2.79661 0.74926 -1.32738 0.84359 2.86950 2.73978 -1.37243 0.65348 2.71585 -1.39996 0.62124 -1.34688 0.82049 2.84170 3.07619 -1.09255 0.95135 -1.12435 0.99009 3.03400 0.90154 3.01598 -1.22330 -1.17505 3.03170 0.90667 2.99338 0.91694 -1.20809 0.96923 -1.10720 3.05095 -1.00950 1.08670 -3.10497 3.09100 -1.09598 0.99553 1.07023 -3.11675 -1.02524 -1.00964 1.08606 -3.10651 3.09670 -1.09079 0.99982 1.07744 -3.11004 -1.01943 -0.08538 -3.11397 3.04862 0.02003 3.11947 -0.00573 -0.01378 -3.13897 -3.04469 0.09009 -0.01299 3.12179 0.00062 -3.13494 3.12593 -0.00963 -0.00048 3.14099 -3.13502 0.00645 0.00667 -3.13480 -3.14101 0.00071 3.10662 -0.03622 0.01703 -3.12581 -3.11007 0.04161 -0.01655 3.13513 -0.00359 3.13681 3.13924 -0.00354 0.00258 -3.13303 3.13389 -0.00172 3.11772 -0.01042 -0.02268 3.13237 -3.11721 0.01093 0.01840 -3.13665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000012 0.003529 0.000832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.118003e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 9 12 13 18 5 7 8 6 24 25 9 26 27 10 28 29 11 30 31 32 33 34 35 36 37 38 39 13 14 15 16 40 17 41 17 42 43 19 20 21 44 22 45 23 46 23 47 1.8282 1.4814 1.3949 1.4193 1.4131 1.4885 1.4903 1.4921 1.5446 1.1066 1.1154 1.5297 1.1068 1.1058 1.5405 1.1199 1.105 1.5402 1.1193 1.1055 1.109 1.1106 1.104 1.1055 1.1063 1.1041 1.1052 1.1063 1.4275 1.4162 1.4052 1.4145 1.0938 1.4151 1.0944 1.4114 1.0953 1.0944 1.4136 1.4129 1.4128 1.0942 1.4105 1.0935 1.4073 1.0938 1.4095 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 9 13 5 5 7 4 4 4 6 6 24 5 5 5 9 9 26 4 4 4 10 10 28 4 4 4 11 11 30 2 2 2 6 6 32 7 7 7 34 34 35 8 8 8 37 37 38 2 2 13 3 3 12 12 12 16 13 13 17 14 14 17 15 15 16 3 3 19 18 18 21 18 18 22 19 19 23 20 20 23 1 1 21 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 18 7 8 8 6 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 14 14 12 15 15 16 40 40 17 41 41 17 42 42 16 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 21 22 22 118.2837 120.0537 112.3466 111.8765 112.0616 112.0833 108.2269 111.7595 108.3126 109.4712 106.7802 113.0244 108.9126 110.4671 108.8798 108.4724 106.8907 112.9733 111.2806 107.6565 110.0517 108.3085 106.2727 112.9078 111.0577 107.8616 110.0657 108.6103 106.0496 106.9922 108.9813 109.2265 111.3207 111.3304 108.9314 110.0327 112.1168 110.4315 107.9127 108.7496 107.4863 110.1423 112.0414 110.406 107.8709 108.7706 107.498 115.9976 125.1599 118.8409 120.8971 118.0916 120.7055 120.1796 120.2563 119.5575 120.1564 118.2414 121.601 120.6048 119.2646 120.1298 119.504 119.9461 120.5499 123.4941 115.5629 120.882 119.4311 120.5081 120.0607 119.7531 119.1627 121.0816 119.2151 120.302 120.4829 118.9703 120.4924 120.5365 119.1367 119.1202 121.7387 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 9 9 18 18 13 13 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 2 2 14 14 2 2 13 13 3 3 12 12 12 12 40 40 13 13 41 41 14 14 42 42 3 3 20 20 3 3 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 12 12 13 13 18 18 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 32 33 13 14 12 15 19 20 6 24 25 6 24 25 10 28 29 10 28 29 11 30 31 11 30 31 9 26 27 9 26 27 9 26 27 2 32 33 2 32 33 2 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 3 15 3 15 16 40 16 40 17 41 17 41 17 42 17 42 16 43 16 43 15 43 15 43 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 1 22 1 22 1 21 1 178.4996 -61.0258 57.8764 179.9479 0.4096 64.3948 -121.9126 19.7575 -163.0654 152.569 33.1895 -84.1146 -80.3696 160.2509 42.9468 -76.0492 48.3373 164.4129 156.9884 -78.6251 37.4505 155.6188 -80.1989 35.6073 -77.1661 47.0162 162.8224 176.2316 -62.6196 54.4903 -64.4392 56.7097 173.8196 51.6366 172.7855 -70.1046 -67.3176 173.7117 51.9563 171.515 52.5443 -69.2111 55.5393 -63.4314 174.8132 -57.8506 62.2524 -177.9121 177.0941 -62.8029 57.0326 61.311 -178.586 -58.7505 -57.8489 62.2264 -177.9906 177.4264 -62.4983 57.2847 61.7318 -178.1929 -58.4099 -4.8986 -178.4261 174.6705 1.143 178.7403 -0.319 -0.786 -179.8452 -174.4466 5.1613 -0.7415 178.8664 0.0353 -179.6188 179.1011 -0.553 -0.0265 179.9656 -179.6209 0.3711 0.3799 -179.6121 -179.969 0.039 178.0081 -2.0634 0.9754 -179.0961 -178.2058 2.3737 -0.9487 179.6308 -0.2047 179.7259 179.8664 -0.203 0.1489 -179.5099 179.558 -0.1007 178.6313 -0.5976 -1.2992 179.4719 -178.6033 0.6258 1.0553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6617999999998 AuxInfo=1/0/N:10,11,7,8,16,17,6,14,15,21,22,19,20,5,9,23,18,12,13,1,4,2,3/E:(1,2)(3,4)(10,11)(12,13)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s6;s7;s8;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.257747 0.000000 5.854667 2.726175 0.000000 4.673272 4.277952 5.923475 0.000000 4.910565 3.002121 4.930839 1.499123 0.000000 6.131643 2.336769 4.720533 2.466383 1.539252 0.000000 4.435039 5.438863 6.946745 1.501374 2.479133 3.769521 0.000000 4.043583 4.501881 5.540413 1.503018 2.472765 3.136940 2.475058 0.000000 6.843677 1.468486 4.192688 3.835915 2.538302 1.522832 4.974401 4.477904 0.000000 5.805571 6.027380 7.918857 2.485714 3.086176 4.169168 1.529749 3.802046 5.231960 0.000000 4.923608 5.837178 6.859597 2.480141 3.781513 4.227709 3.114529 1.529495 5.686909 4.278632 0.000000 6.979736 1.365720 2.466037 5.559800 4.203826 3.635392 6.610649 5.781296 2.434629 7.140303 7.155071 0.000000 6.713234 2.342998 1.401181 6.240547 5.002668 4.648455 7.244465 6.178942 3.701396 7.984393 7.567343 1.422324 0.000000 8.173311 2.468189 3.725375 6.469114 5.032159 4.368170 7.447594 6.909774 2.901781 7.733859 8.262440 1.399078 2.433856 0.000000 7.699318 3.639790 2.379115 7.586523 6.306214 5.967575 8.522729 7.542915 4.879555 9.215437 8.941118 2.450821 1.391762 2.825023 0.000000 8.996748 3.711009 4.174419 7.775852 6.328585 5.749986 8.697670 8.150732 4.300034 9.002868 9.536077 2.416419 2.779000 1.401377 2.424723 0.000000 8.794430 4.166898 3.663675 8.265921 6.875484 6.426829 9.178414 8.430049 5.113711 9.672841 9.840267 2.807305 2.407431 2.435771 1.401814 1.395280 0.000000 4.471758 2.900807 1.388675 5.048133 4.199874 4.399092 5.905110 4.598905 4.218403 6.995647 5.973842 3.090853 2.391547 4.420920 3.440762 5.053129 4.668804 0.000000 3.992275 3.131176 2.469561 4.794278 3.828755 4.406219 5.362301 4.656270 4.192572 6.338632 6.140886 3.286819 2.871415 4.421160 3.794214 5.058753 4.807953 1.401258 0.000000 3.988131 3.791174 2.332502 5.002144 4.549377 4.791325 5.876717 4.153821 4.992532 7.163160 5.322199 4.261378 3.609219 5.646032 4.638427 6.342691 5.932570 1.409048 2.463134 0.000000 2.695152 4.129014 3.711328 4.418498 3.788759 4.774453 4.657255 4.222106 4.932298 5.756819 5.638156 4.545889 4.257692 5.653061 5.175949 6.366328 6.169466 2.404671 1.396975 2.823676 0.000000 2.696560 4.645047 3.618353 4.645653 4.514259 5.130698 5.242981 3.668232 5.623697 6.653253 4.743257 5.286949 4.780077 6.647013 5.815767 7.418731 7.072429 2.406936 2.825399 1.391222 2.449932 0.000000 1.726083 4.760668 4.129416 4.324287 4.128085 5.100042 4.581102 3.691450 5.572906 5.922894 4.911735 5.379037 5.015486 6.626419 6.016635 7.406652 7.151852 2.745915 2.408840 2.407537 1.396264 1.401393 0.000000 5.395784 3.515924 5.597707 2.140342 1.111357 2.178238 2.548323 3.406317 2.793874 2.639886 4.608936 4.531019 5.451742 5.108996 6.650424 6.373067 7.046347 4.892856 4.259916 5.426317 4.177864 5.358482 4.749055 0.000000 4.167497 2.665391 4.090231 2.192451 1.113217 2.181655 2.974963 2.641336 2.754524 3.835652 4.139281 3.725853 4.272303 4.719916 5.551101 5.899194 6.253046 3.211421 2.737271 3.650415 2.709784 3.627518 3.165690 1.783780 0.000000 6.933924 3.304566 5.782494 2.688583 2.181544 1.108760 3.900320 3.569352 2.172195 3.982754 4.344898 4.527263 5.646484 5.054332 6.928832 6.455678 7.269781 5.502979 5.490885 5.831781 5.780723 6.104568 6.059332 2.526835 3.101176 0.000000 6.031756 2.438502 4.391749 2.694217 2.181748 1.112786 4.164402 2.807312 2.164493 4.832894 3.785082 3.783680 4.579303 4.721788 5.944697 6.051657 6.568612 4.125613 4.461458 4.256461 4.859658 4.673557 4.935258 3.099426 2.557062 1.767268 0.000000 3.642971 5.446001 6.660226 2.187083 2.704006 4.195296 1.111434 2.885661 5.188226 2.180794 3.774256 6.484323 6.975943 7.347902 8.178491 8.498802 8.871852 5.507385 4.776476 5.548367 3.892507 4.808944 3.906381 2.680920 2.804504 4.553081 4.614543 0.000000 4.480197 6.299660 7.626615 2.127481 3.417685 4.576246 1.113914 2.569386 5.898475 2.165374 2.673005 7.516973 8.069338 8.430280 9.371869 9.686166 10.110761 6.533050 6.100390 6.281610 5.275695 5.488465 4.925353 3.634111 3.858472 4.636973 4.777585 1.782487 0.000000 2.945453 4.802754 5.381686 2.188347 2.922031 3.862261 2.666179 1.112615 5.018452 4.163771 2.180526 5.955731 6.144081 7.155747 7.445374 8.297444 8.429152 4.247090 4.196365 3.696959 3.508246 2.902104 2.769188 3.767831 2.699984 4.464120 3.585115 2.654627 2.699096 0.000000 4.497437 3.785844 4.742743 2.136544 2.548953 2.720832 3.412829 1.113673 3.939840 4.614287 2.167247 5.064951 5.421489 6.249764 6.798525 7.472472 7.712149 3.986408 4.329669 3.524109 4.211356 3.385696 3.737465 3.637061 2.591631 3.306237 2.061649 3.766892 3.653411 1.781705 0.000000 7.869750 2.088835 4.685300 4.652034 3.504178 2.197034 5.864079 5.246868 1.103011 6.016968 6.304273 2.754815 4.081265 2.902384 5.138681 4.258215 5.202449 4.971486 5.122564 5.710299 5.962882 6.470716 6.559371 3.744753 3.818894 2.460501 2.606597 6.187329 6.739564 5.897753 4.607320 0.000000 6.976938 2.102322 4.664343 4.130324 2.706656 2.208038 4.997826 5.006650 1.101778 5.044171 6.279698 2.673911 3.978159 2.799152 5.005585 4.127828 5.059474 4.603358 4.251165 5.546114 4.934282 6.079301 5.787262 2.523930 2.895483 2.704795 3.096858 5.092693 6.027218 5.443308 4.657848 1.813791 0.000000 6.609675 6.257125 8.332627 2.673510 3.413080 4.142151 2.175905 3.975123 5.305911 1.098623 4.181911 7.440185 8.381879 7.990906 9.653095 9.319837 10.072520 7.515240 7.010608 7.629467 6.549234 7.208050 6.645734 3.089627 4.351616 3.682224 4.753609 3.096344 2.555757 4.579107 4.708802 5.930763 5.235194 0.000000 6.080521 5.571755 7.600691 2.830663 2.863240 3.904112 2.190562 4.272304 4.695217 1.095303 5.015666 6.564584 7.489315 7.011870 8.648615 8.242337 8.982913 6.765740 6.001490 7.147452 5.567220 6.784119 5.987877 2.065423 3.588454 3.764506 4.760649 2.524191 3.093403 4.613236 4.913770 5.489525 4.312508 1.763410 0.000000 6.075631 7.033795 8.811785 3.438726 4.096352 5.252980 2.176661 4.601821 6.274845 1.094401 4.929982 8.101469 8.897568 8.675930 10.093626 9.903116 10.551382 7.810725 7.056608 7.947333 6.324412 7.304417 6.458486 3.593400 4.726901 5.070263 5.902939 2.554303 2.461552 4.810612 5.516406 7.077361 6.010721 1.773624 1.771153 0.000000 5.947808 5.937546 7.279880 2.666344 3.929303 4.069067 3.458819 2.177257 5.572761 4.302870 1.098313 7.294933 7.865718 8.298734 9.256235 9.627221 10.055377 6.543594 6.751728 5.998341 6.398224 5.605821 5.810339 4.697800 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5.206413 5.514607 3.087819 2.596488 1.777386 0.000000 3.954723 5.358849 6.676271 2.164890 2.671941 4.183497 1.119923 2.910283 5.160862 2.193274 3.863985 6.481922 7.034715 7.366438 8.301385 8.586079 9.010031 5.561934 4.952879 5.522758 4.167137 4.834372 4.094651 2.606957 2.764905 4.541452 4.641215 0.000000 4.924543 6.279745 7.695085 2.107403 3.393486 4.605312 1.105039 2.530130 5.920934 2.159579 2.724051 7.562228 8.167496 8.484095 9.516124 9.792812 10.263159 6.655328 6.336173 6.344262 5.617061 5.629377 5.226321 3.596432 3.805355 4.719248 4.811038 1.780137 0.000000 3.719209 4.824105 5.551243 2.163167 2.916317 3.908834 2.655870 1.119329 5.033464 4.172551 2.192762 6.056782 6.329939 7.259242 7.687286 8.471228 8.665853 4.513033 4.610645 3.905747 4.092639 3.281586 3.385844 3.743266 2.684748 4.554332 3.678199 2.676727 2.627647 0.000000 5.226850 3.871518 4.998984 2.111938 2.518674 2.762828 3.392395 1.105524 3.953068 4.627174 2.163626 5.199978 5.646683 6.352750 7.044955 7.626780 7.931877 4.366999 4.796161 3.926807 4.798649 3.931682 4.374832 3.598513 2.555549 3.413415 2.152118 3.756537 3.606387 1.777445 0.000000 8.198939 2.119693 4.715545 4.701459 3.527579 2.191622 5.908029 5.260599 1.108957 6.178735 6.344133 2.761539 4.089021 2.876153 5.119598 4.222230 5.179954 5.082401 5.278902 5.839244 6.167815 6.654334 6.779773 3.802929 3.806593 2.469192 2.532033 6.173725 6.778881 5.892131 4.590491 0.000000 7.277588 2.124078 4.761662 4.193535 2.778272 2.193009 5.051526 5.079999 1.110623 5.180810 6.366312 2.743974 4.080148 2.841353 5.113582 4.196731 5.167224 4.760880 4.464182 5.685346 5.167874 6.254518 6.005822 2.598387 2.988749 2.578833 3.090027 5.105510 6.072718 5.520768 4.710128 1.806224 0.000000 7.012452 6.499362 8.619995 2.774113 3.591895 4.367277 2.181104 3.994725 5.600393 1.104017 4.183804 7.742457 8.709798 8.301694 10.011533 9.664209 10.448393 7.834339 7.411063 7.881202 6.983375 7.483075 7.016450 3.290730 4.505343 3.924255 4.912057 3.108782 2.503129 4.578701 4.759695 6.264661 5.517942 0.000000 6.423379 5.629078 7.759199 2.840178 2.931729 3.920898 2.208573 4.285651 4.785918 1.105543 5.038620 6.703503 7.681081 7.154717 8.886247 8.439538 9.231421 6.970395 6.305672 7.286175 5.922459 6.960051 6.271413 2.151103 3.695979 3.690635 4.759606 2.578721 3.099308 4.656290 4.912535 5.595568 4.414395 1.786582 0.000000 6.240710 7.047695 8.875193 3.477379 4.137301 5.325142 2.187876 4.620185 6.368947 1.106261 5.018162 8.176341 9.003002 8.768519 10.241091 10.039175 10.719881 7.894417 7.211780 7.967573 6.513113 7.344393 6.585754 3.617850 4.741213 5.148035 5.968112 2.516691 2.493422 4.797104 5.526881 7.217309 6.099401 1.796613 1.783541 0.000000 6.768512 6.034785 7.486219 2.775458 3.978705 4.143917 3.606823 2.182313 5.632905 4.454312 1.104090 7.418661 8.050814 8.389972 9.450116 9.746989 10.226523 6.871206 7.192581 6.340363 6.989211 6.110255 6.446238 4.766885 4.539934 4.120160 3.651114 4.480650 3.282443 3.109321 2.512183 6.070846 6.293404 4.066002 5.108685 5.252947 0.000000 5.718093 6.733070 7.915318 2.838358 4.279705 5.016747 2.940604 2.207111 6.479553 3.989654 1.105182 8.092949 8.595903 9.146383 9.991996 10.474066 10.860313 7.014298 7.122169 6.370631 6.573599 5.753169 5.863296 4.914973 4.658291 5.132547 4.745485 3.650065 2.153200 2.575092 3.101368 7.145549 6.965263 3.849014 4.883668 4.483369 1.785875 0.000000 5.837990 6.361638 7.146146 3.477969 4.611400 5.020097 4.141553 2.187346 6.369750 5.382252 1.106316 7.670717 7.994851 8.842762 9.367701 10.105633 10.346275 6.392764 6.845371 5.538503 6.503609 5.111713 5.646433 5.524611 4.766109 5.340920 4.391617 4.677775 3.628632 2.517592 2.495493 6.922053 7.087543 5.282149 6.095009 6.030588 1.796954 1.783428 0.000000 8.796110 2.777550 4.650905 6.384028 4.955435 4.120258 7.329222 7.028368 2.599608 7.511147 8.324354 2.182449 3.445696 1.093758 3.922127 2.173401 3.440217 5.248037 5.157836 6.421447 6.271723 7.346739 7.260146 4.896368 4.886591 4.520438 4.646509 7.290837 8.329171 7.399226 6.421729 2.379867 2.335269 7.832928 6.706080 8.405352 8.221143 9.053579 8.889880 0.000000 7.982993 4.544279 2.609228 8.429157 7.218551 6.951750 9.315148 8.298817 5.875985 10.179865 9.675754 3.440213 2.151228 3.922441 1.094380 3.445177 2.196146 3.673580 4.139990 4.737959 5.467364 5.932654 6.218944 7.590169 6.381162 7.919065 6.919770 8.859025 10.076290 8.086169 7.554090 6.105558 6.107682 10.779797 9.679184 10.935861 10.016627 10.477563 9.752944 5.016117 0.000000 10.168670 4.659271 5.326537 8.670845 7.209837 6.505419 9.552483 9.187344 4.978671 9.795837 10.549985 3.440576 3.911443 2.171524 3.437016 1.095332 2.178006 6.223439 6.146399 7.537061 7.417133 8.604929 8.531579 7.139498 6.909708 6.995224 6.915015 9.346328 10.556666 9.397349 8.521282 4.742505 4.713814 10.217090 8.953735 10.612996 10.532586 11.305995 11.008569 2.489559 4.358810 0.000000 9.855050 5.330531 4.597790 9.532368 8.135946 7.639974 10.410510 9.731079 6.240388 10.962651 11.140018 3.939458 3.434340 3.448157 2.178595 2.181720 1.094401 5.654268 5.772785 6.909722 7.117327 8.066655 8.136427 8.259808 7.521410 8.394600 7.832252 10.029787 11.322150 9.704971 9.000692 6.207012 6.197265 11.508850 10.250689 11.737721 11.310830 11.934505 11.396312 4.344871 2.534895 2.517463 0.000000 4.975399 3.165780 2.759309 5.612292 4.427335 4.895708 6.083088 5.816637 4.233187 6.877766 7.345924 2.950607 2.652820 3.837465 3.391078 4.373193 4.194981 2.183147 1.094205 3.450272 2.177630 3.932707 3.426748 4.537484 3.464558 5.877252 5.258642 5.417562 6.913411 5.445490 5.501304 5.088284 4.109152 7.676225 6.388572 7.461521 7.852964 7.868000 7.695195 4.514858 3.799997 5.301021 5.035335 0.000000 4.984928 4.244387 2.575886 5.700982 5.280637 5.422647 6.624961 4.800261 5.492438 7.981533 5.832176 4.667860 3.961482 6.065092 4.946160 6.747617 6.283278 2.167455 3.440463 1.093531 3.926494 2.185797 3.430821 6.171346 4.404435 6.478453 4.869709 6.318878 6.929122 4.365766 4.098703 6.054165 6.212299 8.460813 8.019408 8.715969 6.421455 6.634200 5.533548 6.779995 4.862668 7.836599 7.111032 4.341488 0.000000 2.926484 4.843614 4.661913 5.166195 4.481394 5.614983 5.051639 5.354463 5.572451 5.941933 6.767331 5.174306 5.019492 6.109338 5.851387 6.804203 6.699300 3.435856 2.179887 3.926963 1.093811 3.448833 2.176806 4.466617 3.531843 6.499498 6.024651 4.072334 5.698400 4.648137 5.501885 6.630453 5.378218 6.923489 5.696817 6.212113 7.515623 6.963757 7.145038 6.559027 6.093934 7.665851 7.496664 2.512815 5.020300 0.000000 2.929142 5.623063 4.569460 5.267890 5.335123 6.092028 5.694413 4.231982 6.594416 7.193950 5.084902 6.328531 5.832902 7.721776 6.884864 8.542314 8.185876 3.437363 3.932185 2.179690 3.448759 1.093695 2.179274 6.128056 4.466708 7.059510 5.700609 5.212256 5.716372 3.318223 4.106573 7.412814 7.129267 7.788094 7.485266 7.674661 6.007457 5.529879 4.737578 8.298549 6.820615 9.611599 9.037615 5.026373 2.529970 4.347954 0.000000 0.2918507 0.1560805 0.1184673 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= 275 275 275 275 275 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 18145 NPrTT= 90654 LenC2= 15782 LenP2D= 48459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.49D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1401.85949861735 -1401.98276139225 -0.123262774903 -1402.24393912510 -0.261177732846 -1402.24788996942 -0.003950844320 -1402.28081150450 -0.032921535082 -1402.28279783531 -0.001986330804 -1402.28292316919 -0.000125333886 -1402.28294324553 -0.000020076342 -1402.28294695002 -0.000003704486 -1402.28285825592 0.000088694104 -1402.28285908714 -0.000000831221 -1402.28285890689 0.000000180248 -1402.28285920480 -0.000000297915 -1402.28285921240 -0.000000007597 -1402.28285921303 -0.000000000630 -1402.28285921304 -0.000000000014 -1402.28285921316 -0.000000000117 -1402.28285921 17 1.397112974980e+03 -7.524389536738e+03 2.606201338384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.49331763e-01 -1.01653434e+00 1.50428208e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039170958 0.018151409 0.020818095 -0.007810934 0.002899360 -0.002366102 0.005232904 -0.003698777 -0.004545956 0.006155620 0.010092817 0.013428635 -0.005095157 -0.002401037 -0.005170165 -0.005776966 -0.007988781 -0.003193140 -0.004449546 -0.000413791 -0.010202593 0.000691814 -0.006697367 -0.005929689 -0.000849293 0.010267205 -0.010023837 -0.003126664 -0.001432693 -0.000521075 -0.001045232 0.000406609 -0.002798862 0.007364720 0.011727752 0.003091598 0.009383662 -0.001227739 -0.001597556 -0.001653006 -0.005029793 0.000256850 0.003776479 0.001138920 0.000463205 0.004739483 -0.010970097 0.001483968 0.011789079 0.000840707 0.004328729 -0.002601061 0.010224595 -0.009321472 0.005397083 -0.003145558 -0.000535989 0.002241502 -0.001925432 0.001666776 -0.001216424 -0.001314104 0.005696119 -0.003891864 0.006315935 -0.002822555 0.021281150 -0.007485738 -0.009221364 -0.000581634 0.001650363 -0.003616388 -0.001872016 0.000875626 -0.000791796 -0.000690909 0.000095206 0.003802008 0.003067437 -0.004524442 0.003200239 0.003033277 0.002272566 0.002209477 0.004617752 -0.003488886 0.000843095 -0.000289167 -0.001131685 0.001665541 -0.004318446 -0.000929519 0.003372685 -0.000854115 -0.004942470 -0.001361364 -0.002403265 -0.004384649 0.002516498 -0.001474249 0.000527343 -0.004061233 0.004037827 -0.003499101 0.003693706 -0.004731815 0.000020582 0.006239453 0.001632045 -0.003605349 -0.002305337 -0.004788018 0.002164143 0.003285138 0.000573274 0.007471703 -0.003098610 -0.003227361 -0.004483680 -0.001128139 -0.000016485 0.002841561 -0.000489440 0.001680418 -0.003032592 0.000404111 0.004345168 -0.000641865 0.001499079 0.002421707 -0.002706647 0.001906940 0.001696099 0.000148849 -0.002282860 -0.001376298 -0.000622350 0.001989797 -0.001847618 0.001590894 -0.000476222 0.039170958 0.006254844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1402.29836210856 -1402.29843675755 -0.000074648988 -1402.29849203635 -0.000055278798 -1402.29848893854 0.000003097804 -1402.29849336932 -0.000004430774 -1402.29849330482 0.000000064495 -1402.29849344592 -0.000000141100 -1402.29849345172 -0.000000005797 -1402.29849345201 -0.000000000294 -1402.29849345200 0.000000000010 -1402.29849345 10 1.396183148372e+03 -7.414604792501e+03 2.551856875324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699774 -18.804821 -18.799117 -13.976916 -9.976080 -9.975175 -9.970475 -9.963097 -9.961519 -9.923380 -9.922833 -9.918204 -9.916942 -9.916143 -9.916059 -9.915590 -9.911622 -9.909696 -9.908942 -9.907260 -9.897811 -9.876785 -9.874562 -9.178761 -7.004466 -6.990786 -6.990543 -0.991566 -0.971386 -0.824536 -0.808268 -0.785666 -0.758458 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561.917853 1.396183148372D+03 PT9435.800S 2017-11-17T02:57:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.023288 -0.250782 -0.283026 -0.114520 -0.351709 -0.426288 -0.320811 -0.305948 -0.309856 -0.693352 -0.700508 0.279407 0.131860 -0.355255 -0.349382 -0.236186 -0.230352 0.400121 -0.332233 -0.392914 -0.211840 -0.171295 -0.179135 0.186480 0.245196 0.217438 0.217661 0.192269 0.201711 0.211495 0.199190 0.223982 0.205703 0.232053 0.206416 0.212700 0.229683 0.210114 0.208986 0.258696 0.262977 0.228125 0.233806 0.265804 0.265752 0.254814 0.256244 0.00000 -9.97517 -9.97048 -9.96310 -9.96152 -9.92338 -9.92283 -9.91820 -9.91694 -9.91614 -9.91606 -9.91559 -9.91162 -9.90970 -9.90894 -9.90726 -9.89781 -9.87678 -9.87456 -9.17876 -7.00447 -6.99079 -6.99054 -0.99157 -0.97139 -0.82454 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0.91003 0.82014 0.89210 0.12585 0.09690 0.12847 1.17443 0.81412 0.74603 0.63469 0.84930 0.77254 0.95485 0.08045 0.09309 0.17743 1.17426 0.81434 0.72728 0.67577 0.90706 0.87548 0.92030 0.21440 0.14446 0.22350 1.17426 0.81433 0.72674 0.67656 0.88657 0.91934 0.89774 0.16398 0.22023 0.19978 1.17441 0.81393 0.77321 0.29091 0.77577 0.95228 0.82012 -0.01251 -0.05412 0.18715 1.17437 0.81396 0.76395 0.35741 0.92249 0.77019 0.85897 -0.02213 0.02518 0.19140 1.17431 0.81413 0.74661 0.53084 0.91542 0.91363 0.80902 0.03488 0.13515 0.26645 1.17438 0.81407 0.75365 0.54058 0.89993 0.94550 0.77454 0.08192 0.11657 0.23643 1.17441 0.81412 0.75281 0.54495 0.89984 0.93703 0.76803 0.03415 0.08419 0.22959 1.17439 0.81419 0.75234 0.52701 0.92880 0.90114 0.78372 0.14962 -0.04558 0.24469 1.17448 0.81403 0.77910 0.29700 0.77619 0.87538 0.87329 0.02183 0.00709 -0.01388 1.17433 0.81412 0.75138 0.51763 0.87434 0.88087 0.87667 0.15703 0.20492 0.07758 1.17434 0.81410 0.75044 0.55213 0.85795 0.85659 0.91323 0.11408 0.14460 0.20005 1.17438 0.81409 0.75288 0.52725 0.85486 0.84508 0.91460 0.07543 0.06759 0.17696 1.17439 0.81411 0.75435 0.51810 0.86839 0.87298 0.87329 0.12694 0.19071 -0.00958 1.17448 0.81403 0.74741 0.64865 0.78455 0.87481 0.87931 0.06551 0.10160 0.03056 0.51793 0.29532 0.51160 0.25214 0.50910 0.27869 0.51171 0.27132 0.51214 0.29559 0.51816 0.27746 0.51242 0.28651 0.51831 0.27679 0.51450 0.26360 0.51377 0.28656 0.50916 0.26396 0.51301 0.28264 0.50952 0.28328 0.50928 0.26652 0.51252 0.27967 0.50961 0.28552 0.51609 0.23020 0.51123 0.23050 0.51555 0.25729 0.51509 0.25289 0.51158 0.22852 0.51073 0.22849 0.51161 0.23519 0.51162 0.23273 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.071476 -0.264249 -0.300287 -0.109155 -0.344537 -0.423813 -0.322322 -0.320261 -0.296930 -0.676842 -0.679532 0.278858 0.144197 -0.340453 -0.337571 -0.239110 -0.230329 0.395483 -0.328866 -0.377508 -0.203121 -0.183669 -0.120901 0.186747 0.236266 0.212203 0.216967 0.192261 0.204374 0.201070 0.204897 0.221901 0.199673 0.226876 0.204353 0.207201 0.224204 0.207815 0.204877 0.253716 0.258275 0.227165 0.232021 0.259899 0.260783 0.253200 0.255650 0.00000 4.29461244e-01 -1.15059037e+00 -3.38954674e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0916 -2.9245 -0.0862 3.1228 -143.0804 -137.6081 -147.3028 -3.4620 4.1080 -7.1369 -0.4166 5.0556 -4.6390 -3.4620 4.1080 -7.1369 222.7388 -62.4985 -149.8269 77.9095 -16.6725 -25.2380 52.0102 -17.6099 -82.0036 12.5485 -7301.0079 -3445.1242 -1653.7872 421.8658 110.7966 460.7549 -586.2927 70.1459 -533.5693 -1861.7844 -1634.9196 -936.4582 -226.6088 62.9708 221.7746 0 -1402.2984935 8.097E-9 5.534E-6 -0.3097636,3.7587513,-3.4489877,-2.5739339,3.0542203,-5.3061215 C01 [X(C19H24Cl1N1O2)] 0.4294612 -1.1505904 -0.0338955 @ 0.000008929 -0.000002423 -0.000007834 0.000001262 0.000001243 -0.000000020 0.000015366 -0.000004420 0.000018059 -0.000008480 0.000008525 0.000009385 -0.000007360 0.000017540 0.000005182 0.000006811 -0.000008647 -0.000006649 0.000017903 0.000004127 -0.000020271 -0.000003012 -0.000010401 0.000004435 -0.000004608 -0.000008596 -0.000001198 -0.000002413 0.000000981 0.000004615 0.000000760 0.000002544 0.000003252 0.000002422 -0.000003771 0.000005892 -0.000019904 0.000006743 -0.000007892 -0.000003470 -0.000003992 -0.000002921 0.000005037 -0.000003074 -0.000004970 -0.000001386 -0.000004141 -0.000000734 -0.000004228 -0.000000043 -0.000000951 -0.000006476 -0.000007478 -0.000011031 0.000004494 0.000001937 0.000000923 0.000001006 -0.000002234 -0.000002688 0.000003391 0.000004651 -0.000001331 0.000007535 0.000005414 -0.000004789 -0.000005662 0.000007903 0.000005982 -0.000000039 0.000004052 -0.000001405 -0.000001302 -0.000010823 0.000001377 -0.000000178 0.000000195 0.000005278 -0.000002601 0.000002056 0.000000850 -0.000001581 0.000002387 0.000003543 -0.000000408 0.000002713 0.000002226 -0.000000579 -0.000001909 0.000006469 0.000000995 -0.000000195 0.000000067 -0.000006482 0.000000123 -0.000002110 0.000002515 0.000000614 0.000001480 -0.000002085 0.000000572 0.000001553 -0.000003064 0.000002545 0.000004003 -0.000001248 0.000003920 -0.000000249 -0.000002334 0.000000015 0.000000142 -0.000000048 0.000003749 -0.000000874 0.000001423 -0.000000807 -0.000001161 -0.000003351 -0.000000411 0.000003886 0.000000237 -0.000003673 -0.000001064 0.000000300 -0.000001936 0.000001153 0.000000507 -0.000005783 -0.000001381 0.000001883 -0.000000454 -0.000002215 0.000002648 -0.000002308 -0.000002545 0.000001775 0.000002029 -0.000000530 0.000005103 0.000000940 -0.000002939 309.6617999999998 AuxInfo=1/0/N:10,11,7,8,16,17,6,14,15,21,22,19,20,5,9,23,18,12,13,1,4,2,3/E:(1,2)(3,4)(10,11)(12,13)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s6;s7;s8;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000213437 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H24ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6617999999998 0 1 AuxInfo=1/0/N:10,11,7,8,16,17,6,14,15,21,22,19,20,5,9,23,18,12,13,1,4,2,3/E:(1,2)(3,4)(10,11)(12,13)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s6;s7;s8;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11433.inp" -scrdir="/scratch/" chk=000213437-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 000213437 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000054 0.082610 0.025125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.254621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2064.2662870150 286 660 286 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6617999999998 AuxInfo=1/0/N:10,11,7,8,16,17,6,14,15,21,22,19,20,5,9,23,18,12,13,1,4,2,3/E:(1,2)(3,4)(10,11)(12,13)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s6;s7;s8;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469737 0.000000 6.032481 2.769954 0.000000 5.207737 4.315877 6.069289 0.000000 5.324119 3.010451 5.046880 1.488508 0.000000 6.623663 2.420535 4.899711 2.515986 1.544597 0.000000 4.863552 5.429963 7.039108 1.490310 2.474579 3.794502 0.000000 4.794018 4.570384 5.758775 1.492057 2.469203 3.192820 2.473390 0.000000 7.156903 1.481425 4.250359 3.881125 2.563961 1.529667 5.004304 4.512176 0.000000 6.140458 6.109683 8.075768 2.527116 3.166682 4.257791 1.540506 3.816711 5.365558 0.000000 5.753786 5.937567 7.098033 2.527371 3.807010 4.307422 3.174851 1.540226 5.747737 4.321424 0.000000 7.170062 1.394932 2.476419 5.657650 4.291749 3.734556 6.674890 5.910569 2.469577 7.291563 7.299930 0.000000 6.913698 2.393564 1.419269 6.397545 5.144740 4.802605 7.366274 6.390389 3.756080 8.177422 7.788884 1.427470 0.000000 8.364541 2.495375 3.754096 6.557126 5.119407 4.414946 7.518297 7.020582 2.916154 7.893197 8.381320 1.416248 2.448232 0.000000 7.915887 3.695741 2.422253 7.773469 6.481606 6.115060 8.691785 7.788227 4.929956 9.449372 9.188217 2.461901 1.405244 2.828484 0.000000 9.207141 3.764686 4.231559 7.909729 6.465318 5.821556 8.824436 8.317050 4.329946 9.208787 9.700526 2.453754 2.816126 1.414545 2.441635 0.000000 9.015981 4.236582 3.723898 8.449357 7.056606 6.550781 9.354755 8.659137 5.167305 9.920510 10.065937 2.845074 2.444394 2.454741 1.415073 1.411374 0.000000 4.622253 2.979790 1.413138 5.273496 4.391738 4.670867 6.053056 4.925741 4.346596 7.191274 6.319866 3.143410 2.453602 4.488142 3.523194 5.147060 4.766842 0.000000 4.114574 3.223975 2.490005 5.131090 4.145301 4.740987 5.626084 5.100945 4.375009 6.626141 6.594438 3.348046 2.933667 4.491847 3.875542 5.151069 4.904614 1.413630 0.000000 4.111954 3.874764 2.390883 5.188844 4.682049 5.063861 5.962238 4.464134 5.116897 7.293716 5.674917 4.327271 3.688086 5.727252 4.740060 6.452275 6.048039 1.412895 2.458648 0.000000 2.797874 4.237645 3.760338 4.862439 4.179478 5.171491 5.021176 4.810109 5.151315 6.097374 6.238791 4.622834 4.337619 5.734401 5.272496 6.465836 6.275940 2.440727 1.412815 2.833187 0.000000 2.799457 4.752525 3.695642 4.925995 4.714811 5.470490 5.398380 4.131192 5.795765 6.819909 5.259426 5.375146 4.879819 6.746387 5.936829 7.543694 7.204807 2.442044 2.838522 1.410453 2.460445 0.000000 1.828218 4.881995 4.204707 4.745421 4.456325 5.502049 4.890456 4.310879 5.790012 6.198921 5.563281 5.473772 5.117248 6.727266 6.136153 7.527968 7.280684 2.794314 2.432541 2.429354 1.407259 1.409468 0.000000 5.649736 3.491719 5.656819 2.114385 1.106595 2.164352 2.519104 3.387660 2.830602 2.720026 4.628337 4.593408 5.552865 5.190216 6.793400 6.503809 7.210843 4.995413 4.464538 5.466667 4.425469 5.437428 4.926631 0.000000 4.513853 2.619156 4.166062 2.165815 1.115403 2.185970 2.962162 2.632863 2.752048 3.911181 4.149453 3.796630 4.404299 4.815772 5.739701 6.062957 6.460256 3.357478 3.065693 3.690830 3.110145 3.730727 3.437322 1.783637 0.000000 7.456955 3.380081 5.966214 2.781483 2.172357 1.106841 3.940486 3.681711 2.158865 4.053034 4.514218 4.590040 5.771108 5.033379 7.028783 6.444281 7.323117 5.775349 5.788551 6.149182 6.152848 6.494685 6.479373 2.461643 3.092477 0.000000 6.694468 2.602969 4.700442 2.742301 2.191582 1.105795 4.197897 2.890080 2.152802 4.897903 3.858832 3.943722 4.825105 4.797710 6.171976 6.156834 6.746718 4.554122 4.935235 4.713434 5.407001 5.206413 5.514607 3.087819 2.596487 1.777386 0.000000 3.954723 5.358849 6.676271 2.164890 2.671941 4.183497 1.119923 2.910283 5.160863 2.193274 3.863985 6.481922 7.034715 7.366438 8.301385 8.586080 9.010031 5.561934 4.952879 5.522758 4.167136 4.834371 4.094651 2.606957 2.764905 4.541451 4.641215 0.000000 4.924544 6.279745 7.695086 2.107404 3.393486 4.605313 1.105039 2.530131 5.920934 2.159580 2.724050 7.562228 8.167496 8.484095 9.516124 9.792812 10.263160 6.655329 6.336174 6.344263 5.617061 5.629377 5.226321 3.596433 3.805355 4.719247 4.811038 1.780138 0.000000 3.719209 4.824105 5.551244 2.163167 2.916317 3.908835 2.655869 1.119329 5.033464 4.172551 2.192762 6.056782 6.329939 7.259243 7.687286 8.471229 8.665854 4.513034 4.610646 3.905747 4.092639 3.281587 3.385844 3.743266 2.684748 4.554331 3.678200 2.676726 2.627647 0.000000 5.226851 3.871517 4.998983 2.111938 2.518674 2.762828 3.392396 1.105524 3.953067 4.627175 2.163626 5.199978 5.646683 6.352750 7.044954 7.626780 7.931877 4.366999 4.796161 3.926807 4.798649 3.931683 4.374832 3.598514 2.555549 3.413415 2.152117 3.756538 3.606387 1.777445 0.000000 8.198938 2.119693 4.715545 4.701459 3.527578 2.191621 5.908029 5.260598 1.108956 6.178735 6.344132 2.761540 4.089020 2.876154 5.119597 4.222230 5.179954 5.082400 5.278902 5.839243 6.167814 6.654333 6.779772 3.802928 3.806593 2.469192 2.532033 6.173724 6.778880 5.892130 4.590490 0.000000 7.277588 2.124079 4.761662 4.193535 2.778273 2.193009 5.051527 5.079999 1.110624 5.180810 6.366312 2.743974 4.080148 2.841353 5.113582 4.196731 5.167224 4.760881 4.464183 5.685346 5.167874 6.254519 6.005822 2.598387 2.988750 2.578833 3.090027 5.105510 6.072718 5.520768 4.710129 1.806223 0.000000 7.012453 6.499362 8.619995 2.774113 3.591894 4.367277 2.181104 3.994726 5.600393 1.104017 4.183804 7.742456 8.709798 8.301694 10.011532 9.664209 10.448393 7.834339 7.411064 7.881202 6.983374 7.483075 7.016450 3.290730 4.505342 3.924254 4.912057 3.108783 2.503130 4.578701 4.759695 6.264660 5.517942 0.000000 6.423379 5.629078 7.759199 2.840179 2.931729 3.920898 2.208574 4.285652 4.785917 1.105543 5.038620 6.703503 7.681081 7.154716 8.886246 8.439538 9.231420 6.970396 6.305672 7.286175 5.922459 6.960051 6.271413 2.151103 3.695979 3.690634 4.759606 2.578722 3.099308 4.656290 4.912535 5.595567 4.414395 1.786582 0.000000 6.240710 7.047695 8.875192 3.477379 4.137300 5.325142 2.187876 4.620186 6.368947 1.106260 5.018162 8.176340 9.003002 8.768519 10.241091 10.039175 10.719881 7.894418 7.211780 7.967573 6.513112 7.344393 6.585754 3.617850 4.741212 5.148034 5.968112 2.516691 2.493422 4.797104 5.526882 7.217308 6.099401 1.796613 1.783541 0.000000 6.768512 6.034784 7.486219 2.775459 3.978704 4.143917 3.606822 2.182313 5.632905 4.454312 1.104090 7.418661 8.050814 8.389972 9.450115 9.746989 10.226524 6.871206 7.192581 6.340363 6.989210 6.110255 6.446237 4.766885 4.539934 4.120160 3.651114 4.480649 3.282443 3.109321 2.512182 6.070845 6.293404 4.066002 5.108685 5.252947 0.000000 5.718092 6.733070 7.915318 2.838358 4.279704 5.016748 2.940604 2.207111 6.479553 3.989655 1.105182 8.092949 8.595903 9.146384 9.991996 10.474066 10.860313 7.014298 7.122169 6.370631 6.573598 5.753169 5.863295 4.914973 4.658291 5.132546 4.745486 3.650065 2.153199 2.575092 3.101368 7.145548 6.965264 3.849014 4.883668 4.483368 1.785875 0.000000 5.837990 6.361637 7.146146 3.477969 4.611399 5.020097 4.141553 2.187346 6.369750 5.382253 1.106317 7.670716 7.994851 8.842762 9.367700 10.105633 10.346275 6.392764 6.845371 5.538503 6.503608 5.111713 5.646432 5.524611 4.766109 5.340920 4.391617 4.677775 3.628632 2.517592 2.495493 6.922053 7.087543 5.282149 6.095009 6.030589 1.796954 1.783429 0.000000 8.796110 2.777551 4.650905 6.384028 4.955436 4.120258 7.329222 7.028368 2.599609 7.511147 8.324354 2.182450 3.445696 1.093758 3.922127 2.173401 3.440216 5.248037 5.157836 6.421446 6.271723 7.346739 7.260146 4.896368 4.886591 4.520438 4.646509 7.290837 8.329171 7.399226 6.421729 2.379867 2.335270 7.832928 6.706080 8.405352 8.221144 9.053580 8.889881 0.000000 7.982992 4.544278 2.609227 8.429156 7.218551 6.951750 9.315148 8.298816 5.875985 10.179865 9.675754 3.440212 2.151227 3.922440 1.094379 3.445177 2.196146 3.673580 4.139989 4.737959 5.467363 5.932654 6.218944 7.590168 6.381161 7.919064 6.919769 8.859025 10.076290 8.086169 7.554090 6.105557 6.107681 10.779796 9.679183 10.935861 10.016626 10.477562 9.752943 5.016117 0.000000 10.168671 4.659272 5.326537 8.670845 7.209838 6.505419 9.552484 9.187344 4.978672 9.795838 10.549986 3.440577 3.911443 2.171524 3.437016 1.095332 2.178006 6.223440 6.146399 7.537061 7.417133 8.604930 8.531580 7.139498 6.909709 6.995224 6.915015 9.346329 10.556667 9.397350 8.521282 4.742505 4.713814 10.217090 8.953735 10.612996 10.532587 11.305995 11.008570 2.489559 4.358810 0.000000 9.855050 5.330532 4.597790 9.532368 8.135947 7.639974 10.410510 9.731079 6.240388 10.962652 11.140018 3.939458 3.434340 3.448157 2.178595 2.181721 1.094401 5.654268 5.772785 6.909722 7.117327 8.066656 8.136428 8.259808 7.521411 8.394601 7.832252 10.029787 11.322150 9.704972 9.000693 6.207013 6.197266 11.508850 10.250690 11.737721 11.310830 11.934505 11.396312 4.344871 2.534895 2.517463 0.000000 4.975398 3.165780 2.759308 5.612292 4.427336 4.895708 6.083089 5.816637 4.233188 6.877766 7.345924 2.950607 2.652820 3.837465 3.391078 4.373194 4.194981 2.183147 1.094204 3.450271 2.177630 3.932707 3.426748 4.537484 3.464559 5.877252 5.258642 5.417562 6.913411 5.445490 5.501304 5.088284 4.109152 7.676225 6.388572 7.461521 7.852964 7.868000 7.695195 4.514858 3.799997 5.301021 5.035336 0.000000 4.984928 4.244387 2.575886 5.700982 5.280637 5.422648 6.624962 4.800261 5.492439 7.981534 5.832176 4.667860 3.961482 6.065092 4.946160 6.747617 6.283279 2.167455 3.440464 1.093532 3.926495 2.185798 3.430821 6.171347 4.404436 6.478453 4.869709 6.318879 6.929123 4.365767 4.098703 6.054165 6.212299 8.460814 8.019408 8.715970 6.421455 6.634201 5.533548 6.779995 4.862667 7.836599 7.111032 4.341488 0.000000 2.926484 4.843614 4.661914 5.166195 4.481395 5.614983 5.051639 5.354463 5.572451 5.941933 6.767331 5.174306 5.019493 6.109339 5.851387 6.804204 6.699300 3.435857 2.179887 3.926963 1.093811 3.448833 2.176807 4.466616 3.531843 6.499497 6.024651 4.072334 5.698401 4.648137 5.501886 6.630453 5.378218 6.923489 5.696816 6.212112 7.515623 6.963756 7.145038 6.559027 6.093934 7.665851 7.496664 2.512815 5.020301 0.000000 2.929143 5.623063 4.569460 5.267889 5.335123 6.092028 5.694413 4.231982 6.594416 7.193950 5.084902 6.328530 5.832902 7.721776 6.884863 8.542314 8.185876 3.437363 3.932185 2.179690 3.448759 1.093695 2.179273 6.128056 4.466707 7.059509 5.700608 5.212256 5.716372 3.318224 4.106573 7.412813 7.129267 7.788094 7.485266 7.674660 6.007457 5.529879 4.737578 8.298548 6.820614 9.611598 9.037615 5.026372 2.529970 4.347954 0.000000 C19H24ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6617999999998 AuxInfo=1/0/N:10,11,7,8,16,17,6,14,15,21,22,19,20,5,9,23,18,12,13,1,4,2,3/E:(1,2)(3,4)(10,11)(12,13)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:47ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s6;s7;s8;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2918507 0.1560805 0.1184673 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= 18145 NPrTT= 90654 LenC2= 15782 LenP2D= 48459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.49D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1401.89804982728 -1402.00680533996 -0.108755512685 -1402.25434168685 -0.247536346887 -1402.26291385882 -0.008572171972 -1402.29627393073 -0.033360071903 -1402.29839624817 -0.002122317440 -1402.29854460024 -0.000148352074 -1402.29856957312 -0.000024972879 -1402.29857378191 -0.000004208795 -1402.29845855318 0.000115228737 -1402.29845903789 -0.000000484709 -1402.29845893690 0.000000100985 -1402.29845920826 -0.000000271357 -1402.29845921709 -0.000000008833 -1402.29845921815 -0.000000001057 -1402.29845921819 -0.000000000039 -1402.29845921826 -0.000000000076 -1402.29845922 17 1.396183442903e+03 -7.414605521903e+03 2.551857332767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035965. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 4.87D+02 8.90D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.11D+02 1.71D+00. 141 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 8.26D-01 1.37D-01. 141 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 5.75D-04 2.79D-03. 79 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 9.13D-08 2.08D-05. 6 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.16D-11 2.13D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.40D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 652 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.810 25.247 201.411 6.946 15.049 180.648 502.194 50.869 344.854 14.233 40.491 350.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5891.800S 2017-11-17T03:22:34.000+01:00 -100.69977 -18.80482 -18.79912 -13.97690 -9.97607 -9.97516 -9.97047 -9.96309 -9.96152 -9.92337 -9.92282 -9.91819 -9.91694 -9.91615 -9.91605 -9.91559 -9.91163 -9.90970 -9.90893 -9.90726 -9.89782 -9.87678 -9.87456 -9.17875 -7.00446 -6.99078 -6.99053 -0.99157 -0.97139 -0.82453 -0.80827 -0.78567 -0.75846 -0.72160 -0.69815 -0.69143 -0.67820 -0.67705 -0.65855 -0.64676 -0.60747 -0.58044 -0.56463 -0.56302 -0.55024 -0.53215 -0.53091 -0.50565 -0.49633 -0.47996 -0.44760 -0.43953 -0.43553 -0.43212 -0.42439 -0.41557 -0.40851 -0.40733 -0.39899 -0.39257 -0.38949 -0.37655 -0.37600 -0.36448 -0.36378 -0.35445 -0.34617 -0.34032 -0.33699 -0.33404 -0.32814 -0.32511 -0.31916 -0.31332 -0.30906 -0.30394 -0.30061 -0.29872 -0.28845 -0.28503 -0.27771 -0.27475 -0.26655 -0.26611 -0.23956 -0.23056 -0.20475 -0.19406 -0.15176 -0.05166 -0.04768 -0.03638 -0.03315 -0.01245 0.03194 0.06998 0.07527 0.08287 0.08871 0.09055 0.09281 0.10022 0.10317 0.11181 0.11771 0.12243 0.12484 0.12596 0.12911 0.13997 0.14453 0.14626 0.14694 0.14957 0.15235 0.15748 0.16077 0.16349 0.16961 0.17478 0.18260 0.18544 0.18879 0.19235 0.19492 0.19954 0.20331 0.20870 0.21271 0.21745 0.22007 0.22182 0.23212 0.23554 0.24014 0.24598 0.26441 0.26648 0.27139 0.27722 0.28078 0.28716 0.29313 0.30301 0.30400 0.31094 0.31425 0.31732 0.32372 0.32662 0.33327 0.34086 0.34290 0.34909 0.35293 0.35965 0.36397 0.36681 0.37112 0.37721 0.38209 0.38528 0.38727 0.38979 0.39552 0.39916 0.40627 0.41308 0.41753 0.42384 0.43109 0.43342 0.43889 0.44164 0.44926 0.45528 0.46074 0.46901 0.47569 0.47813 0.49283 0.49799 0.49975 0.50376 0.51384 0.52892 0.53375 0.54641 0.57159 0.57970 0.58909 0.60293 0.60866 0.61367 0.62471 0.63592 0.64499 0.65671 0.66781 0.69184 0.70177 0.70907 0.72499 0.75175 0.76805 0.79171 0.81721 0.83637 0.84916 0.86395 0.87642 0.87884 0.89965 0.90140 0.90918 0.91802 0.92550 0.93591 0.94907 0.95225 0.95384 0.96988 0.99254 0.99549 0.99900 1.00467 1.01560 1.05117 1.05289 1.06599 1.08248 1.08995 1.09404 1.09755 1.10803 1.11100 1.13277 1.14283 1.15298 1.16416 1.18613 1.18704 1.21199 1.22024 1.22993 1.24405 1.25382 1.28791 1.30998 1.32909 1.34593 1.38495 1.39646 1.44975 1.46895 1.47647 1.55513 1.80548 1.83030 5.88056 5.90893 5.91361 8.80906 22.25500 22.29793 22.49013 22.49803 22.52368 22.53765 22.56595 22.56865 22.57461 22.61037 22.61554 22.63839 22.64799 22.65546 22.66060 22.68404 22.68559 22.76019 22.76528 31.56300 41.56685 41.58220 217.71029 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.071416 -0.264301 -0.300269 -0.109327 -0.344278 -0.423742 -0.322059 -0.320468 -0.296913 -0.676885 -0.679431 0.279109 0.144037 -0.340667 -0.337515 -0.239091 -0.230325 0.395567 -0.328887 -0.377502 -0.203017 -0.183711 -0.121040 0.186684 0.236228 0.212191 0.216933 0.192229 0.204296 0.201113 0.204916 0.221883 0.199660 0.226878 0.204336 0.207195 0.224181 0.207790 0.204875 0.253744 0.258291 0.227158 0.232024 0.259911 0.260777 0.253159 0.255679 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 Cl O O N C C C C C C C C C C C C C C C C C C C -0.071416 -0.264301 -0.300269 -0.109327 0.078634 0.005382 0.074465 0.085561 0.124630 -0.038476 -0.042585 0.279109 0.144037 -0.086923 -0.079225 -0.011933 0.001698 0.395567 -0.068976 -0.116725 0.050142 0.071968 -0.121040 0.00000 -7.10084259e-01 -9.15467646e-01 -4.09725643e-01 3.04810445e+02 2.52465777e+01 2.01410850e+02 6.94642778e+00 1.50487692e+01 1.80648264e+02 -8.2187 -4.0044 -0.0015 -0.0001 0.0006 4.5695 9.1032 18.9407 27.2490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5252 18.8498 27.0790 34.7768 41.9674 61.3275 66.2378 79.6594 85.9301 99.5671 107.9909 145.4912 166.7366 179.3441 209.7300 217.3511 235.9972 246.1933 275.4546 279.3424 294.4401 298.2149 316.2575 336.7092 380.1832 404.5098 410.7232 411.8648 449.7441 458.9584 486.2349 488.6558 506.8092 540.0430 583.0079 601.3840 621.1634 631.8338 688.4631 717.6928 732.4652 741.8357 751.7197 763.7637 792.6999 794.6790 802.6948 810.9170 823.6826 843.5910 851.1759 891.6249 909.4076 926.1029 931.0072 936.6076 951.7829 969.4474 992.3107 996.2658 1031.9150 1036.3202 1062.0502 1065.9642 1072.6924 1076.7770 1084.6162 1095.2168 1096.6553 1101.9308 1125.3575 1158.2812 1160.6659 1166.6106 1173.8549 1200.2198 1201.6747 1221.6941 1234.7425 1248.7664 1268.0070 1281.2520 1283.4058 1290.4237 1299.9618 1324.8500 1361.5681 1364.8825 1367.0947 1372.3971 1383.3254 1384.4248 1384.9050 1387.8547 1400.5396 1436.8467 1448.0760 1462.5471 1464.6510 1465.6459 1470.9239 1471.4957 1477.7073 1486.2801 1486.7058 1488.0717 1491.2138 1582.8337 1589.6151 1596.6188 1611.4771 2855.1199 2867.6558 2911.8097 2951.6482 2980.5305 2982.0873 2999.7369 3019.2015 3019.7319 3027.0383 3033.3046 3065.3487 3072.1863 3074.8190 3088.9484 3089.5465 3136.9871 3152.6633 3152.9480 3160.3949 3164.5366 3172.9065 3176.2118 3180.2375 4.2068 4.7994 4.6619 4.5034 4.2060 5.4944 2.5660 2.0052 3.6438 3.0573 4.5636 4.2444 5.7769 1.4648 1.2814 4.4709 2.5044 2.3273 2.9925 3.6516 2.3350 3.2975 4.3894 5.8960 3.3636 3.8473 3.3768 3.2288 3.3410 3.0544 3.3985 3.4837 3.4451 4.2645 4.7547 5.8742 7.0794 6.3382 3.7626 3.8288 2.6732 2.4016 1.5424 2.2908 1.1727 1.2131 2.1210 1.2484 1.5821 1.4985 5.1803 1.8665 2.6872 1.4802 1.9686 1.3212 1.3415 1.3017 4.0766 2.2737 2.4958 2.0666 2.3553 2.6063 1.8371 2.1054 2.1551 2.4293 2.2588 1.3112 1.9087 1.5693 1.5473 1.1912 1.4702 2.5834 2.6613 1.2918 1.6264 3.1846 1.5096 1.1144 1.2540 1.2241 1.1676 1.3475 1.3991 1.5669 1.3550 4.8866 2.0572 1.2410 2.1613 1.2576 3.9539 2.3753 1.0817 1.0534 1.0599 2.3243 1.0571 1.4649 1.0577 1.0713 1.4593 1.2007 1.0793 6.7333 7.5217 7.0276 7.0261 1.0724 1.0713 1.0678 1.0561 1.0357 1.0357 1.0693 1.0964 1.0911 1.0882 1.0878 1.1020 1.0983 1.0979 1.1003 1.1001 1.0856 1.0897 1.0885 1.0886 1.0941 1.0968 1.1003 1.0977 0.0001 0.0010 0.0020 0.0032 0.0044 0.0122 0.0066 0.0075 0.0159 0.0179 0.0314 0.0529 0.0946 0.0278 0.0332 0.1244 0.0822 0.0831 0.1338 0.1679 0.1193 0.1728 0.2587 0.3938 0.2864 0.3709 0.3356 0.3227 0.3982 0.3791 0.4734 0.4901 0.5214 0.7328 0.9522 1.2517 1.6094 1.4908 1.0507 1.1620 0.8450 0.7787 0.5135 0.7873 0.4342 0.4513 0.8052 0.4837 0.6324 0.6283 2.2113 0.8743 1.3094 0.7480 1.0054 0.6829 0.7160 0.7208 2.3651 1.3296 1.5659 1.3077 1.5652 1.7449 1.2455 1.4382 1.4937 1.7168 1.6006 0.9380 1.4242 1.2405 1.2281 0.9552 1.1936 2.1926 2.2642 1.1360 1.4610 2.9260 1.4300 1.0778 1.2169 1.2009 1.1625 1.3936 1.5282 1.7198 1.4921 5.4227 2.3194 1.4014 2.4423 1.4271 4.5695 2.8893 1.3364 1.3276 1.3396 2.9417 1.3476 1.8688 1.3608 1.3944 1.9004 1.5666 1.4141 9.9391 11.1983 10.5551 10.7501 5.1505 5.1906 5.3340 5.4208 5.4207 5.4268 5.6693 5.8883 5.8619 5.8751 5.8968 6.1009 6.1075 6.1158 6.1858 6.1871 6.2942 6.3815 6.3753 6.4060 6.4554 6.5057 6.5399 6.5409 0.1371 0.0637 0.1899 0.3765 0.2956 0.4813 0.2130 0.2654 0.0715 1.6343 0.6484 0.3722 2.1339 2.1099 0.1605 0.4605 1.3692 0.3267 1.8100 1.0998 0.8971 1.4781 1.9213 5.8760 4.0739 0.9184 2.8095 0.4492 3.3835 17.4361 13.3989 10.8478 5.0859 4.2921 2.1627 2.8819 7.7036 8.0893 1.4227 7.2314 12.9739 15.6431 68.3250 33.5295 6.9780 5.8599 6.8169 0.9858 85.2843 1.0745 10.9082 0.6422 31.7308 7.0489 20.7405 0.0834 0.3954 0.0794 38.4857 2.7230 35.7075 15.4864 14.4901 46.0828 9.0583 26.3812 2.4069 60.0223 14.9837 16.2667 12.1841 17.3016 16.9024 23.4650 8.5931 42.4987 112.7366 5.0084 55.8421 335.0546 10.8595 2.2927 0.3426 15.5286 7.5148 2.5492 7.3488 12.8152 3.1241 0.5898 20.0863 17.3244 5.1831 19.7273 1.6827 21.8403 11.5890 7.4945 6.3619 198.0474 3.5239 163.8134 8.2070 7.4224 36.7005 32.1713 14.0350 13.6255 6.4468 12.8685 29.5835 33.8430 115.6388 75.9480 39.4015 34.7899 34.3468 8.4137 54.3838 10.7636 15.6357 15.8229 33.6009 49.1562 72.1130 32.8352 45.3861 2.0259 18.7316 1.3081 2.4048 16.8573 3.2219 13.3109 1.5218 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.14 -0.05 -0.01 0.01 0.01 -0.01 0.02 -0.02 0.00 0.07 0.04 -0.01 0.10 0.06 0.01 0.03 0.00 -0.02 0.19 0.05 0.01 -0.04 0.12 0.01 0.03 -0.01 -0.03 0.29 -0.08 0.03 -0.12 0.06 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 0.00 -0.03 0.02 -0.05 -0.03 -0.01 -0.04 -0.03 0.03 -0.09 -0.03 0.02 -0.08 -0.04 -0.02 0.18 0.03 -0.01 0.10 0.14 0.03 0.05 -0.06 -0.01 -0.03 0.01 -0.04 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