Gaussian 09 GINC-KIMIK2076 CBGUSER 000213433 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:9,16,17,7,8,14,15,21,22,19,20,5,6,10,11,23,18,12,13,1,4,2,3/E:(4,5)(8,9)(10,11)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17989.inp" -scrdir="/scratch/" chk=000213433.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213433 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 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 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 11 12 13 18 5 6 10 7 24 25 8 26 27 9 28 29 9 30 31 32 33 11 34 35 36 37 13 14 15 16 38 17 39 17 40 41 19 20 21 42 22 43 23 44 23 45 1.7262 1.4666 1.3658 1.4013 1.388 1.5009 1.5004 1.4963 1.5377 1.1116 1.1113 1.538 1.1119 1.1112 1.5336 1.1049 1.1085 1.5335 1.1087 1.105 1.1056 1.1064 1.5364 1.1116 1.112 1.1017 1.1013 1.4213 1.3997 1.3924 1.4007 1.0862 1.4012 1.0901 1.3958 1.0906 1.088 1.4009 1.4094 1.3969 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|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 11 13 5 5 6 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 9 9 30 7 7 7 8 8 32 4 4 4 11 11 34 2 2 2 10 10 36 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 6 10 10 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 13 14 14 12 15 15 16 38 38 17 39 39 17 40 40 16 41 41 19 20 20 21 42 42 22 43 43 23 44 44 23 45 45 21 22 22 118.1042 118.218 111.2808 110.9024 111.1777 109.7201 112.6678 107.865 109.8611 109.6142 107.0273 109.6885 107.7871 112.703 109.435 109.9084 107.2277 111.0327 109.6525 109.3866 110.5765 109.5925 106.4891 111.1674 109.3238 109.5973 109.5891 110.5706 106.4739 109.9091 110.1751 110.1976 110.1627 110.1978 106.1382 106.036 114.3839 111.966 109.9338 109.1632 105.3292 101.7981 109.445 108.6511 112.4926 113.1265 110.8565 114.4863 126.2575 119.2554 121.5139 117.0717 121.067 119.283 121.0408 119.6748 119.0985 119.5903 121.3084 121.1401 119.0834 119.7765 120.1544 119.5862 120.2594 124.9403 112.6071 122.4212 118.4801 120.9096 120.6096 118.5409 119.6944 121.7646 119.2206 120.2762 120.503 119.1223 120.5082 120.3694 118.9893 118.7961 122.2146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 12 12 12 11 11 18 18 13 13 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 2 2 14 14 2 2 13 13 3 3 12 12 12 12 38 38 13 13 39 39 14 14 40 40 3 3 20 20 3 3 19 19 18 18 42 42 18 18 43 43 19 19 44 44 20 20 45 45 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 10 10 10 10 10 10 10 10 10 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 11 11 11 12 12 13 13 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 10 36 37 13 14 12 15 19 20 7 24 25 7 24 25 8 26 27 8 26 27 11 34 35 11 34 35 9 28 29 9 28 29 9 28 29 9 30 31 9 30 31 9 30 31 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 2 36 37 2 36 37 2 36 37 3 15 3 15 16 38 16 38 17 39 17 39 17 40 17 40 16 41 16 41 15 41 15 41 21 42 21 42 22 43 22 43 23 44 23 44 23 45 23 45 1 22 1 22 1 21 1 21 -176.0336 -56.8111 64.3638 177.7208 -1.9627 -71.7727 114.9276 -10.4251 171.5786 59.8567 -62.8831 179.2103 -175.8267 61.4335 -56.4732 -59.6988 -178.7725 63.1034 176.1403 57.0666 -61.0575 97.327 -23.9894 -143.712 -138.2979 100.3857 -19.3368 -57.433 -179.9231 63.6425 66.9533 -55.5368 -171.9711 -175.7077 61.8022 -54.6322 57.2295 -63.8868 179.7645 175.2839 54.1676 -62.1811 -67.2119 171.6718 55.3231 55.2474 176.8239 -66.3875 177.2005 -61.223 55.5656 -65.7069 55.8696 172.6581 -55.1873 -176.7712 66.4475 65.7733 -55.8106 -172.5919 -177.1583 61.2578 -55.5235 -177.6611 65.3014 -61.2721 -53.5237 -170.5613 62.8653 61.5473 -55.4903 177.9363 7.4175 -179.5491 -172.875 0.1584 179.8308 -0.5962 0.161 179.734 172.9042 -6.4877 -0.4273 -179.8193 -0.2095 179.7547 -179.7885 0.1758 0.3782 -179.6197 179.7593 -0.2386 -0.0622 179.9357 179.9737 -0.0283 -177.9279 2.3732 -0.1193 -179.8183 178.0534 -2.0172 -0.0008 179.9287 0.0903 179.9708 179.7902 -0.3293 0.1464 -179.9304 -179.7816 0.1416 -179.9112 0.0564 0.2086 -179.8239 179.7898 -0.1778 -0.1335 179.8988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87284 LenC2= 14511 LenP2D= 44609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.04D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00447 0.00486 0.00529 0.00545 0.00751 0.01171 0.01471 0.01922 0.01984 0.01993 0.02024 0.02028 0.02057 0.02084 0.02098 0.02099 0.02104 0.02106 0.02116 0.02119 0.02128 0.02133 0.02135 0.02142 0.02147 0.02154 0.02623 0.02779 0.02958 0.03951 0.04264 0.04450 0.04859 0.04905 0.04981 0.05366 0.05462 0.05700 0.05819 0.05957 0.06125 0.06611 0.07912 0.07943 0.07982 0.08405 0.08632 0.08825 0.09033 0.09148 0.10995 0.11965 0.12287 0.12334 0.13789 0.14895 0.15573 0.15917 0.15995 0.16001 0.16001 0.16007 0.16026 0.16031 0.16112 0.18161 0.19550 0.21257 0.21997 0.22019 0.22357 0.22387 0.22885 0.23981 0.24082 0.24431 0.24979 0.25023 0.25476 0.26089 0.27446 0.28055 0.28223 0.28382 0.28777 0.29164 0.31632 0.31732 0.32368 0.32378 0.32450 0.32463 0.32476 0.32620 0.32742 0.32755 0.32932 0.33071 0.33106 0.33154 0.33214 0.33436 0.33593 0.33801 0.34746 0.34753 0.34787 0.34880 0.35048 0.35114 0.35342 0.35372 0.37169 0.40703 0.41517 0.42042 0.42078 0.44553 0.44949 0.45530 0.45645 0.45788 0.45999 0.46297 0.47241 0.48373 0.50313 0.52163 RFO step: Lambda=-1.15138683D-08. 1 2 0.00030950 0.00000014 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.45485 2.79061 2.63622 2.68112 2.67078 2.80813 2.80762 2.80010 2.91390 2.12143 2.09007 2.91465 2.08940 2.12085 2.92192 2.09200 2.09234 2.92173 2.09255 2.09196 2.09073 2.09766 2.90084 2.10714 2.08765 2.09207 2.09490 2.69635 2.67658 2.65607 2.67270 2.06707 2.67364 2.06808 2.66730 2.06988 2.06817 2.67094 2.67046 2.66929 2.06740 2.66521 2.06654 2.65981 2.06691 2.66344 2.06682 2.06103 2.09968 1.94749 1.96603 1.98397 1.93954 1.93102 1.89942 1.90505 1.91994 1.86752 1.93291 1.89088 1.94309 1.92097 1.90128 1.87383 1.93031 1.90953 1.89886 1.93169 1.91242 1.88005 1.93458 1.89633 1.90896 1.91090 1.93185 1.88007 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0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00004 0.00002 0.00003 0.00003 -0.00001 -0.00004 -0.00006 0.00003 0.00001 -0.00002 0.00005 0.00003 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00000 -0.00003 -0.00002 -0.00004 0.00001 -0.00003 0.00006 0.00002 0.00004 0.00001 0.00006 0.00004 -0.00003 -0.00001 0.00001 0.00004 0.00004 0.00005 -0.00003 -0.00002 -0.00004 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00008 0.00004 0.00003 0.00004 -0.00001 -0.00001 -0.00003 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 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0.00024 0.00001 0.00004 0.00002 0.00002 0.00005 0.00003 -0.00003 0.00001 -0.00002 0.00005 0.00004 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00004 0.00001 0.00003 -0.00002 -0.00006 0.00009 0.00003 0.00000 0.00014 0.00009 0.00006 -0.00007 -0.00005 -0.00003 0.00000 0.00005 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 3.45493 2.79065 2.63625 2.68116 2.67077 2.80813 2.80758 2.80018 2.91390 2.12143 2.09007 2.91465 2.08941 2.12086 2.92193 2.09200 2.09234 2.92174 2.09255 2.09196 2.09072 2.09766 2.90083 2.10713 2.08764 2.09207 2.09488 2.69633 2.67657 2.65607 2.67268 2.06707 2.67364 2.06808 2.66730 2.06988 2.06817 2.67096 2.67044 2.66929 2.06740 2.66523 2.06654 2.65981 2.06691 2.66343 2.06681 2.06098 2.09964 1.94747 1.96602 1.98391 1.93954 1.93105 1.89946 1.90503 1.91993 1.86750 1.93290 1.89086 1.94311 1.92099 1.90129 1.87380 1.93030 1.90955 1.89887 1.93165 1.91243 1.88006 1.93455 1.89635 1.90896 1.91091 1.93183 1.88009 1.92292 1.92877 1.90840 1.92799 1.90877 1.86599 1.91459 1.97019 1.91233 1.90486 1.89523 1.86479 1.85827 1.92696 1.91184 1.92265 1.94236 1.90167 2.02535 2.18246 2.07536 2.11311 2.05893 2.10568 2.09701 2.09847 2.08762 2.09753 2.06345 2.12218 2.10479 2.08149 2.09689 2.08583 2.09362 2.10373 2.15823 2.01434 2.10964 2.08440 2.10425 2.09453 2.09025 2.07983 2.11310 2.08137 2.09967 2.10214 2.07663 2.10281 2.10374 2.07926 2.07988 2.12404 -3.11207 -1.02522 1.06899 -3.12982 0.00542 -1.14386 2.10926 -0.26607 2.92286 1.03095 -1.08830 -3.13546 -2.99627 1.16768 -0.87949 -1.02980 -3.13818 1.08840 3.00686 0.89848 -1.15812 1.52033 -0.60803 -2.68387 -2.52583 1.62899 -0.44684 -0.98193 -3.11409 1.11940 1.15247 -0.97969 -3.02939 -3.08667 1.06436 -0.98534 0.98617 -1.11429 3.12093 3.07659 0.97612 -1.07184 -1.15651 3.02621 0.97825 0.93804 3.07354 -1.16026 3.05719 -1.09049 0.95889 -1.15518 0.98033 3.02971 -0.94304 -3.07901 1.15504 1.14875 -0.98722 -3.03636 -3.06442 1.08280 -0.96635 -3.04525 1.14829 -0.96290 -0.87831 -2.96796 1.20404 1.14846 -0.94119 -3.05238 0.08785 3.11493 -3.04781 -0.02073 -3.12076 0.00708 0.01431 -3.14102 3.04378 -0.09061 0.01322 -3.12117 -0.00053 3.13618 -3.12846 0.00824 0.00085 -3.14109 3.13500 -0.00694 -0.00721 3.13473 3.13931 -0.00193 -3.10041 0.03914 -0.00864 3.13091 3.10293 -0.04307 0.00724 -3.13876 0.00306 3.14099 -3.13650 0.00143 -0.00028 3.13908 -3.13738 0.00198 -3.13867 0.00391 0.00659 -3.13401 3.13727 -0.00531 -0.00209 3.13851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001574 0.000310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.070811e-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 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 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 11 12 13 18 5 6 10 7 24 25 8 26 27 9 28 29 9 30 31 32 33 11 34 35 36 37 13 14 15 16 38 17 39 17 40 41 19 20 21 42 22 43 23 44 23 45 1.8282 1.4767 1.395 1.4188 1.4133 1.486 1.4857 1.4817 1.542 1.1226 1.106 1.5424 1.1057 1.1223 1.5462 1.107 1.1072 1.5461 1.1073 1.107 1.1064 1.11 1.5351 1.115 1.1047 1.1071 1.1086 1.4268 1.4164 1.4055 1.4143 1.0938 1.4148 1.0944 1.4115 1.0953 1.0944 1.4134 1.4131 1.4125 1.094 1.4104 1.0936 1.4075 1.0938 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|-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 11 13 5 5 6 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 9 9 30 7 7 7 8 8 32 4 4 4 11 11 34 2 2 2 10 10 36 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 6 10 10 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 13 14 14 12 15 15 16 38 38 17 39 39 17 40 40 16 41 41 19 20 20 21 42 42 22 43 43 23 44 44 23 45 45 21 22 22 118.0884 120.3029 111.583 112.645 113.673 111.1275 110.6394 108.8289 109.1516 110.0044 107.0011 110.7476 108.3395 111.3309 110.0635 108.9354 107.3624 110.5989 109.408 108.7967 110.6774 109.5736 107.719 110.8432 108.6518 109.3751 109.4865 110.6868 107.7201 110.1739 110.5114 109.3442 110.4656 109.366 106.9119 109.6988 112.8844 109.5718 109.1329 108.5917 106.8437 106.4714 110.4042 109.5454 110.1595 111.2864 108.9576 116.0441 125.046 118.909 121.0723 117.9681 120.6459 120.1504 120.2335 119.6115 120.1802 118.2276 121.5909 120.5953 119.2614 120.1427 119.5097 119.9556 120.5348 123.6575 115.4123 120.874 119.4266 120.564 120.0093 119.7618 119.1633 121.0744 119.2551 120.3024 120.4422 118.9832 120.4825 120.5341 119.1335 119.1694 121.6971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 12 11 11 18 18 13 13 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 2 2 14 14 2 2 13 13 3 3 12 12 12 12 38 38 13 13 39 39 14 14 40 40 3 3 20 20 3 3 19 19 18 18 42 42 18 18 43 43 19 19 44 44 20 20 45 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 10 10 10 10 10 10 10 10 10 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 11 11 11 12 12 13 13 18 18 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 10 36 37 13 14 12 15 19 20 7 24 25 7 24 25 8 26 27 8 26 27 11 34 35 11 34 35 9 28 29 9 28 29 9 28 29 9 30 31 9 30 31 9 30 31 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 2 36 37 2 36 37 2 36 37 3 15 3 15 16 38 16 38 17 39 17 39 17 40 17 40 16 41 16 41 15 41 15 41 21 42 21 42 22 43 22 43 23 44 23 44 23 45 23 45 1 22 1 22 1 21 1 -178.3105 -58.7446 61.2466 -179.2961 0.3429 -65.5342 120.8573 -15.236 167.4749 59.0658 -62.3591 -179.6525 -171.6705 66.9046 -50.3888 -58.9982 -179.7989 62.3647 172.2814 51.4807 -66.3558 87.0833 -34.8545 -153.793 -144.7397 93.3225 -25.6161 -56.2611 -178.4267 64.1359 66.0303 -56.1353 -173.5727 -176.8515 60.9829 -56.4545 56.5009 -63.8466 178.8162 176.2736 55.9261 -61.4111 -66.264 173.3886 56.0513 53.747 176.102 -66.4779 175.1654 -62.4796 54.9405 -66.185 56.1701 173.5901 -54.0324 -176.4145 66.1793 65.8173 -56.5648 -173.971 -175.5803 62.0376 -55.3686 -174.4817 65.7935 -55.1668 -50.3287 -170.0536 68.9862 65.7935 -53.9313 -174.8916 5.0373 178.4751 -174.6251 -1.1873 -178.8093 0.4055 0.8202 -179.965 174.3939 -5.1922 0.7569 -178.8292 -0.03 179.6908 -179.2496 0.4712 0.0499 -179.9719 179.6217 -0.4 -0.4138 179.6081 179.8678 -0.1103 -177.6403 2.2431 -0.4932 179.3901 177.7851 -2.4671 0.414 -179.8382 0.1745 179.9653 -179.7095 0.0813 -0.0163 179.8557 -179.7591 0.1128 -179.8325 0.2238 0.3769 -179.5668 179.753 -0.3034 -0.1189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.6617999999998 AuxInfo=1/0/N:9,16,17,7,8,14,15,21,22,19,20,5,6,10,11,23,18,12,13,1,4,2,3/E:(4,5)(8,9)(10,11)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.491626 0.000000 5.854177 2.724913 0.000000 7.712362 3.649008 6.179348 0.000000 8.786140 4.417755 6.832539 1.500889 0.000000 7.376985 4.711827 7.047982 1.500429 2.477624 0.000000 9.993372 5.789526 8.309378 2.484866 1.537668 2.931397 0.000000 8.762299 6.020768 8.490441 2.484280 2.929142 1.537996 2.511098 0.000000 9.785393 6.560551 9.032014 2.932498 2.531646 2.533878 1.533644 1.533546 0.000000 6.633268 2.330860 4.713552 1.496262 2.468585 2.472283 3.821728 3.824174 4.343902 0.000000 7.230244 1.466628 4.190480 2.422673 3.272165 3.645229 4.494516 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2.473118 5.918037 7.006348 6.336120 8.356827 7.796437 8.708605 4.550397 4.313560 3.311579 2.862425 4.434718 3.750638 5.043255 4.768268 1.400872 0.000000 3.988717 3.971335 2.327445 6.522209 7.224556 6.974321 8.718417 8.509381 9.122820 5.060285 5.221534 4.358176 3.621687 5.730240 4.581981 6.369035 5.898996 1.409387 2.462903 0.000000 2.695559 4.257985 3.712905 6.312813 7.487332 6.407089 8.772783 7.858542 8.889513 5.057505 5.159062 4.607459 4.254631 5.702323 5.113831 6.361923 6.116478 2.404216 1.396946 2.822898 0.000000 2.696910 4.863996 3.614739 6.880692 7.691689 7.038087 9.117144 8.565083 9.295580 5.519243 5.934631 5.402298 4.792286 6.751041 5.744058 7.447832 7.025027 2.407463 2.825476 1.391306 2.449328 0.000000 1.726212 4.962244 4.128836 6.768881 7.802399 6.753610 9.130920 8.240192 9.172610 5.501760 5.888671 5.482662 5.022416 6.718529 5.942427 7.424302 7.096600 2.746654 2.409520 2.407610 1.396362 1.401187 0.000000 8.552255 4.750311 6.879186 2.184981 1.111560 2.796311 2.182056 3.379625 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9.016743 9.176226 9.333961 9.638619 9.788978 9.922913 2.484856 2.521545 4.970640 4.210517 0.000000 10.444171 5.845469 8.486869 2.756070 2.173693 3.351578 1.108549 2.797123 2.172819 4.111555 4.442541 6.749799 8.072875 6.723440 9.168401 8.009058 9.133666 8.576656 8.512693 9.130421 9.008799 9.592234 9.521727 3.092703 2.472758 4.147510 4.069795 1.773428 0.000000 9.216528 6.086078 8.673435 2.756656 3.351410 2.173272 2.797680 1.108686 2.172791 4.115079 4.742638 7.087281 8.340411 7.200948 9.491852 8.513118 9.563564 8.371295 7.938177 8.922819 8.078999 9.045344 8.631061 4.066651 4.152204 2.466693 3.092327 3.811754 2.626908 0.000000 8.778029 6.841952 9.195502 3.442185 3.931012 2.174051 3.478924 1.105001 2.182568 4.635925 5.684371 8.009283 9.115195 8.377776 10.370306 9.733406 10.644829 8.690330 8.281051 8.994393 8.164346 8.886411 8.470740 4.203068 4.970071 2.521188 2.483550 4.333511 3.811572 1.773425 0.000000 10.772556 7.544031 10.073366 3.923326 3.492358 3.493928 2.178104 2.177859 1.105640 5.380173 6.218512 8.644234 9.878471 8.822108 11.091372 10.166826 11.216099 9.882145 9.721141 10.215074 9.891454 10.376764 10.210232 3.846437 4.331219 4.329917 3.851110 2.533512 2.486055 2.485415 2.533413 0.000000 9.626641 6.890311 9.181322 3.385997 2.834198 2.837302 2.178926 2.178842 1.106353 4.605469 5.766494 8.131739 9.216265 8.578555 10.520730 9.970054 10.855851 8.911041 8.891961 9.039254 8.988232 9.135679 9.102167 2.690631 3.851226 3.854987 2.697952 2.498336 3.090594 3.090561 2.497934 1.768181 0.000000 6.643016 2.505335 4.466931 2.201809 2.569161 3.119235 4.082032 4.453107 4.695720 1.111650 2.181929 3.834463 4.645659 4.747924 6.004215 6.079337 6.612111 4.383668 4.710632 4.658093 5.247864 5.201780 5.458278 2.474317 2.636580 3.511099 3.077821 4.687094 4.567048 4.917447 5.237405 5.774533 4.742480 0.000000 5.621934 2.563824 4.595021 2.172605 3.369264 2.514264 4.606270 4.014858 4.821059 1.112038 2.172275 3.842121 4.670759 4.710978 6.003737 6.032743 6.582268 4.109419 3.898114 4.578508 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1.17092 0.43974 0.17189 0.36430 1.15951 0.83077 0.83616 0.78615 0.89071 1.01950 1.06853 0.07661 0.18703 0.23787 1.17436 0.81419 0.73295 0.62842 0.88656 0.89439 0.84032 0.10238 0.16959 0.13416 1.17436 0.81421 0.73322 0.62797 0.86854 0.83857 0.91313 0.10053 0.12778 0.18330 1.17428 0.81423 0.72407 0.61923 0.86528 0.88730 0.91342 0.06697 0.15321 0.17714 1.17428 0.81423 0.72412 0.61750 0.87157 0.90525 0.88895 0.07950 0.15991 0.15577 1.17428 0.81428 0.72451 0.60636 0.89191 0.88335 0.88934 0.16667 0.11754 0.13240 1.17433 0.81411 0.73249 0.65992 0.79746 0.89966 0.93482 0.03166 0.13292 0.19861 1.17446 0.81400 0.75472 0.61909 0.71193 0.92509 0.93882 0.04098 0.14565 0.19477 1.17436 0.81390 0.77561 0.25877 0.81538 0.89095 0.86706 -0.05695 0.05632 0.13366 1.17433 0.81391 0.76491 0.33499 0.95650 0.80418 0.81214 -0.01619 0.09416 0.11774 1.17428 0.81411 0.74641 0.52049 0.94553 0.87484 0.83859 0.08802 0.13528 0.22009 1.17435 0.81405 0.75417 0.52885 0.92963 0.88216 0.82225 0.14968 0.09635 0.19537 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1.9750 -2.5998 0.7377 3.3472 -133.8873 -149.6033 -138.9613 3.6478 -3.8847 -5.0793 6.9300 -8.7860 1.8560 3.6478 -3.8847 -5.0793 -4.0492 -207.4397 -4.9858 4.6816 -65.4432 1.9725 -4.7411 -21.7604 0.3840 19.2174 -8233.5921 -6101.0606 -760.3252 779.2083 -107.2681 778.5541 45.2201 -62.0472 153.4808 -2395.2495 -1581.2993 -1011.0406 36.1708 -53.5852 186.2627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:9,16,17,7,8,14,15,21,22,19,20,5,6,10,11,23,18,12,13,1,4,2,3/E:(4,5)(8,9)(10,11)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.546582 0.000000 6.032843 2.773999 0.000000 7.867413 3.728625 6.336802 0.000000 9.003378 4.417584 6.917174 1.486001 0.000000 7.655777 4.846909 7.293252 1.485727 2.457611 0.000000 10.255743 5.795376 8.390616 2.497538 1.541971 2.938349 0.000000 9.055440 6.136506 8.711287 2.491955 2.930281 1.542366 2.535772 0.000000 10.137283 6.631186 9.203126 2.942845 2.538914 2.542900 1.546211 1.546112 0.000000 6.757154 2.413011 4.894822 1.481748 2.469678 2.484113 3.828229 3.834403 4.368103 0.000000 7.274813 1.476730 4.249359 2.466860 3.221725 3.726858 4.463169 4.848332 5.317724 1.535061 0.000000 7.215722 1.395026 2.477602 4.912942 5.517259 6.101278 6.800044 7.293911 7.762636 3.728568 2.463074 0.000000 6.922493 2.393718 1.418789 6.116601 6.703722 7.220737 8.069931 8.515455 9.000729 4.794800 3.749896 1.426847 0.000000 8.411854 2.494292 3.755207 5.293764 5.820871 6.565357 6.886714 7.542689 7.959689 4.409967 2.907195 1.416384 2.448669 0.000000 7.900642 3.695633 2.420519 7.359553 7.897637 8.512291 9.197972 9.744969 10.208467 6.107590 4.922446 2.460877 1.405531 2.828277 0.000000 9.229739 3.763670 4.231524 6.698972 7.172756 7.970908 8.189798 8.915617 9.313113 5.816173 4.320703 2.453326 2.816703 1.414330 2.441583 0.000000 9.010460 4.235894 3.722514 7.616407 8.108218 8.848520 9.257448 9.929686 10.354770 6.544183 5.158493 2.844154 2.444724 2.454524 1.414831 1.411473 0.000000 4.623019 3.005141 1.413314 6.168605 6.963346 6.871632 8.438592 8.359038 9.029542 4.692371 4.374102 3.158261 2.456409 4.500985 3.517649 5.152748 4.764783 0.000000 4.114894 3.193221 2.491864 6.087811 7.125814 6.647214 8.498821 8.086744 8.963728 4.695821 4.345226 3.330070 2.930281 4.476770 3.884220 5.146182 4.909807 1.413401 0.000000 4.112561 3.958024 2.389259 6.626251 7.329207 7.167654 8.840700 8.701948 9.319714 5.173067 5.215538 4.374053 3.696746 5.769522 4.720546 6.470001 6.039138 1.413144 2.458567 0.000000 2.798047 4.238529 3.761083 6.463981 7.626449 6.715863 8.946838 8.157274 9.180038 5.167926 5.161536 4.624380 4.337757 5.736788 5.273617 6.468375 6.277987 2.440226 1.412529 2.832618 0.000000 2.800128 4.842660 3.694476 6.975929 7.818813 7.234336 9.274217 8.770353 9.530355 5.607671 5.914875 5.425802 4.888837 6.794730 5.916644 7.564610 7.195665 2.442294 2.838569 1.410368 2.460138 0.000000 1.828229 4.939091 4.205009 6.885635 7.945456 7.004060 9.311845 8.495260 9.451906 5.589480 5.872591 5.507098 5.123572 6.760187 6.125019 7.543430 7.276773 2.794799 2.433012 2.429414 1.407513 1.409433 0.000000 8.843316 4.772333 7.002447 2.155106 1.122611 2.749902 2.184885 3.355671 2.827671 2.803569 3.823196 5.967716 7.004097 6.472785 8.259022 7.822482 8.626053 6.992238 7.300853 7.142840 7.725769 7.578574 7.846094 0.000000 9.315902 4.006644 6.454913 2.119520 1.106019 3.406854 2.183529 3.931311 3.500252 2.639188 2.887214 4.929859 6.123797 5.125417 7.225222 6.410745 7.355283 6.717831 6.989363 7.187130 7.681919 7.863872 8.078281 1.791540 0.000000 6.948175 4.779262 7.128879 2.112731 3.402477 1.105664 3.934638 2.184367 3.503028 2.658391 3.783118 5.990807 7.057467 6.481233 8.333493 7.857040 8.691756 6.552984 6.124010 6.903563 6.047535 6.839139 6.412001 3.747055 4.219102 0.000000 7.402286 5.198835 7.399728 2.163337 2.760199 1.122305 3.367279 2.182175 2.831109 2.826884 4.284848 6.543701 7.531015 7.186785 8.883033 8.599976 9.363990 6.905138 6.819769 6.977740 6.790804 6.952462 6.850568 2.575851 3.758625 1.795178 0.000000 11.089981 6.455267 8.936855 3.447496 2.176618 3.933136 1.107037 3.503838 2.196618 4.635392 5.206612 7.407987 8.636312 7.473341 9.726393 8.721098 9.770522 9.092770 9.284751 9.436385 9.795763 9.941330 10.100241 2.484079 2.520596 4.975991 4.173797 0.000000 10.620194 5.826825 8.526033 2.770998 2.168833 3.358216 1.107221 2.824195 2.182614 4.090112 4.401492 6.675898 8.027738 6.545519 9.059189 7.786462 8.959305 8.636605 8.589311 9.200226 9.104285 9.684726 9.625411 3.093836 2.481931 4.170302 4.058023 1.788175 0.000000 9.402817 6.176453 8.851368 2.759747 3.344179 2.167373 2.819788 1.107330 2.181485 4.090443 4.803763 7.196058 8.490976 7.258523 9.634599 8.576258 9.679144 8.549819 8.156259 9.055514 8.285416 9.174793 8.793345 4.042706 4.162541 2.477453 3.090499 3.843184 2.657020 0.000000 9.123808 6.979191 9.453483 3.443268 3.927976 2.176525 3.504165 1.107017 2.196636 4.647824 5.770533 8.178075 9.345691 8.493527 10.604999 9.869927 10.847468 8.969969 8.632799 9.217310 8.533246 9.127177 8.781310 4.165807 4.974182 2.523970 2.479825 4.358647 3.845426 1.788260 0.000000 11.125838 7.607330 10.232002 3.938266 3.503427 3.506207 2.194000 2.193328 1.106367 5.399091 6.239492 8.676981 9.959460 8.755700 11.124663 10.071270 11.181690 10.080546 9.967717 10.407754 10.176856 10.610598 10.487999 3.843718 4.348034 4.349005 3.844267 2.561106 2.504115 2.504494 2.557596 0.000000 10.053393 6.956656 9.363396 3.376202 2.829764 2.832213 2.181741 2.181937 1.110033 4.633548 5.774698 8.174776 9.318931 8.527016 10.583855 9.903157 10.853408 9.141315 9.182569 9.264524 9.332844 9.415888 9.440185 2.660792 3.839822 3.844486 2.663308 2.497110 3.094746 3.094432 2.500159 1.780655 0.000000 6.713077 2.566969 4.631079 2.173459 2.609902 3.062439 4.122607 4.429944 4.714974 1.115050 2.172966 3.917671 4.775979 4.798433 6.130561 6.153899 6.724910 4.487333 4.802831 4.729593 5.302157 5.238214 5.489581 2.521243 2.687159 3.410306 3.018015 4.732355 4.596704 4.882145 5.192442 5.796940 4.748050 0.000000 5.806549 2.683911 4.881600 2.124320 3.376616 2.524915 4.605897 4.000226 4.848038 1.104737 2.158286 3.991808 4.911188 4.791175 6.248508 6.158650 6.786781 4.373036 4.144424 4.806829 4.366827 5.003061 4.782688 3.617117 3.708113 2.258745 2.806567 5.498948 4.858078 4.253096 4.617036 5.865390 5.077832 1.782599 0.000000 7.405070 2.132205 4.781598 2.770306 3.766054 3.844696 4.753632 4.813841 5.490564 2.180227 1.107076 2.759377 4.097868 2.851729 5.131581 4.208579 5.182973 4.805800 4.457419 5.789428 5.196827 6.378368 6.100212 4.535812 3.548661 3.680737 4.611114 5.612977 4.479772 4.540616 5.701655 6.312455 6.103725 3.091010 2.458169 0.000000 8.311755 2.122505 4.715997 2.702913 2.952330 4.150281 4.100362 5.055308 5.224709 2.195653 1.108571 2.764282 4.088537 2.879991 5.118354 4.223939 5.179626 5.109085 5.253419 5.933607 6.177959 6.767331 6.856979 3.641270 2.277247 4.442850 4.715436 4.679062 3.966769 4.984507 6.077996 6.080731 5.717484 2.588438 3.092045 1.803316 0.000000 8.861645 2.775247 4.652077 4.723850 5.219184 6.016258 6.117325 6.827233 7.209269 4.115941 2.589875 2.182399 3.445774 1.093844 3.922035 2.173862 3.440529 5.263589 5.135310 6.478242 6.272314 7.413136 7.304206 6.009308 4.536868 5.987871 6.750678 6.724489 5.659236 6.449020 7.811579 7.928651 7.870417 4.668277 4.600050 2.335289 2.387192 0.000000 7.943270 4.544514 2.606498 8.262549 8.795367 9.367285 10.146341 10.659381 11.131834 6.944013 5.869109 3.439241 2.151332 3.922237 1.094380 3.445069 2.195823 3.660394 4.157652 4.691392 5.468141 5.883718 6.190303 9.070964 8.139416 9.166217 9.659665 10.655195 10.063857 10.599794 11.486804 12.078105 11.447645 6.868360 7.018993 6.126790 6.103436 5.016028 0.000000 10.194156 4.658049 5.326526 7.209701 7.627616 8.494167 8.486124 9.293355 9.650064 6.500889 4.969297 3.440263 3.912017 2.171295 3.437003 1.095331 2.178233 6.229269 6.140689 7.556371 7.419444 8.628141 8.548522 8.373216 6.834524 8.399709 9.211287 8.989635 7.958007 8.847837 10.270623 10.317649 10.324857 6.924765 6.893142 4.722182 4.745065 2.490225 4.358735 0.000000 9.835386 5.329888 4.596011 8.681082 9.144821 9.921067 10.256197 10.972738 11.384567 7.633459 6.231413 3.938566 3.434717 3.447874 2.178503 2.181672 1.094429 5.648759 5.782971 6.887688 7.119559 8.042416 8.123065 9.676068 8.358169 9.754313 10.453032 10.741136 9.915723 10.684286 11.897508 12.185674 11.904428 7.811504 7.872528 6.212949 6.206274 4.345236 2.534661 2.517541 0.000000 4.974715 3.068702 2.763276 6.080225 7.153456 6.740602 8.445355 8.084853 8.984891 4.773848 4.125739 2.886496 2.642169 3.780091 3.419306 4.351733 4.210173 2.183385 1.094023 3.450489 2.176671 3.932577 3.426604 7.489763 6.944187 6.190009 7.084995 9.260227 8.394394 8.008201 8.692575 9.934223 9.331015 5.073308 4.301888 4.024395 4.993536 4.436892 3.856714 5.277632 5.067134 0.000000 4.985645 4.348691 2.573155 6.992120 7.492646 7.616801 9.029985 9.135814 9.592831 5.564217 5.615301 4.727018 3.972475 6.119273 4.919848 6.770095 6.270681 2.167713 3.440416 1.093566 3.925961 2.185675 3.430835 7.201124 7.274042 7.494898 7.344972 9.511710 9.454471 9.555590 9.689365 10.691270 9.463236 4.934987 5.374183 6.334493 6.175478 6.853960 4.799571 7.861430 7.080641 4.341936 0.000000 2.925785 4.819588 4.663168 6.734624 8.017946 6.859759 9.230642 8.209231 9.364236 5.573286 5.551468 5.161620 5.017385 6.097668 5.858761 6.801339 6.705033 3.435341 2.179592 3.926339 1.093761 3.448328 2.176561 8.211366 8.140818 6.054424 7.034148 10.152174 9.308968 8.240342 8.515321 10.303518 9.591182 5.890295 4.676178 5.375269 6.612387 6.539016 6.108418 7.661922 7.507234 2.511568 5.019713 0.000000 2.930156 5.735706 4.567616 7.580280 8.335200 7.731832 9.781199 9.255408 9.959616 6.276435 6.747446 6.391971 5.843950 7.783838 6.858607 8.569063 8.173353 3.437569 3.932251 2.179524 3.448623 1.093712 2.179229 7.961328 8.438713 7.391437 7.304002 10.395338 10.288605 9.761004 9.538133 11.045797 9.729488 5.784755 5.689058 7.281948 7.560704 8.385631 6.757010 9.641836 9.004841 5.026257 2.529634 4.347613 0.000000 0.2212611 0.1352773 0.0905111 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= 265 266 266 266 266 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 17391 NPrTT= 87284 LenC2= 14429 LenP2D= 44202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.53D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1400.71465015500 -1400.81815026624 -0.103500111240 -1401.05568775670 -0.237537490454 -1401.05361940650 0.002068350201 -1401.09452718094 -0.040907774440 -1401.09629932312 -0.001772142180 -1401.09645075988 -0.000151436765 -1401.09647946735 -0.000028707469 -1401.09648402835 -0.000004561000 -1401.09667628966 -0.000192261310 -1401.09668429069 -0.000008001027 -1401.09668377448 0.000000516204 -1401.09668441958 -0.000000645097 -1401.09668442778 -0.000000008196 -1401.09668442828 -0.000000000506 -1401.09668442845 -0.000000000167 -1401.09668442841 0.000000000034 -1401.09668443 17 1.395882685150e+03 -7.218204086786e+03 2.454295545717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.77025831e-01 -1.02284749e+00 2.90245440e-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 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 0.013249188 0.044574351 0.011567848 0.004571745 0.004130930 -0.004054253 -0.000758291 -0.008472504 -0.002464824 0.003115434 0.016075371 -0.012663285 -0.004276770 -0.008131303 0.010153408 -0.002690243 -0.007798254 0.009611179 0.000513011 -0.006513151 -0.003253111 0.001666158 0.004522732 0.005360926 0.005901816 -0.001468858 0.001101140 0.004111620 -0.009718673 0.011424565 -0.003787154 0.015023850 -0.010233431 -0.012189330 0.006266957 -0.004263129 -0.005874406 -0.007157012 -0.001177841 0.004302201 -0.002819434 0.002912451 -0.003668972 -0.000178028 -0.000801760 -0.000347007 -0.009950914 0.006550284 -0.011434122 -0.004071460 0.002838474 0.000865981 0.005256913 -0.013407068 -0.001447935 -0.006397425 0.001178009 -0.000501632 -0.001586689 0.002398460 0.000752293 0.000948084 0.005908588 0.001080208 0.005547447 -0.005625174 -0.006485358 -0.021774330 -0.005918875 0.000381874 0.005041507 -0.002132633 0.001208766 0.002398201 0.000206356 0.000885606 -0.001391923 -0.003173943 0.000628839 0.001827260 -0.004930560 0.000440485 -0.000235557 -0.002197178 -0.001283052 0.001527922 0.000070060 -0.001516517 -0.000177701 -0.001416707 0.000676664 0.002040823 -0.000055155 0.000744673 -0.000510523 0.000448569 -0.001064356 0.001633702 -0.001859260 0.001901890 -0.002830564 -0.000329885 0.002614519 -0.005316774 0.001678990 0.004287001 -0.000454193 0.002456146 0.004766874 -0.003563477 0.000267562 0.004676283 -0.001899850 0.001450635 -0.001130838 0.001768724 -0.002005164 -0.000254904 -0.002929971 0.001788602 -0.003962107 -0.002162647 0.001319616 -0.001040363 -0.002729549 0.002686471 -0.000719286 -0.001822247 -0.002392145 0.000512796 0.001218487 0.002099841 0.000576720 0.002259752 -0.001122798 0.044574351 0.006560194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1401.11005082055 -1401.11005802714 -0.000007206596 -1401.11005799638 0.000000030764 -1401.11005807159 -0.000000075211 -1401.11005807621 -0.000000004616 -1401.11005807808 -0.000000001874 -1401.11005807819 -0.000000000108 -1401.11005807819 -0.000000000007 -1401.11005808 8 1.395043160041e+03 -7.166780627521e+03 2.429030039540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 -100.696173 -18.802848 -18.798276 -13.991289 -9.974840 -9.972350 -9.968853 -9.959955 -9.955840 -9.923946 -9.920172 -9.919595 -9.919148 -9.918185 -9.915318 -9.914971 -9.914713 -9.914118 -9.913066 -9.910243 -9.892409 -9.892266 -9.891160 -9.175196 -7.000919 -6.987182 -6.986991 -0.989827 -0.970643 -0.843633 -0.804977 -0.783887 -0.755356 -0.727407 -0.699002 -0.693264 -0.688556 -0.680110 -0.664731 -0.648831 -0.596518 -0.578295 -0.562453 -0.560275 -0.555550 -0.533067 -0.529012 -0.503404 -0.491765 -0.477754 -0.447747 -0.440025 -0.438569 -0.433251 -0.426817 -0.418741 -0.405874 -0.402531 -0.401223 -0.397194 -0.389149 -0.384968 -0.373956 -0.362314 -0.360744 -0.357289 -0.351396 -0.345385 -0.339273 -0.338054 -0.331543 -0.330438 -0.314905 -0.309746 -0.304122 -0.302567 -0.287644 -0.283956 -0.281280 -0.273446 -0.271265 -0.263261 -0.263018 -0.236338 -0.229016 -0.202629 -0.191739 -0.167380 -0.048047 -0.045815 -0.034604 -0.030171 -0.009073 0.032029 0.066618 0.079320 0.085398 0.091734 0.093991 0.097274 0.099104 0.103300 0.110106 0.121898 0.124130 0.126655 0.129668 0.130456 0.137455 0.141522 0.144272 0.145852 0.149973 0.155295 0.158750 0.162895 0.169206 0.170434 0.180522 0.184294 0.189004 0.199574 0.200929 0.202654 0.207427 0.211357 0.214842 0.217970 0.222110 0.231213 0.232774 0.235455 0.241394 0.253638 0.256564 0.265705 0.268767 0.277353 0.284696 0.291754 0.296876 0.300602 0.304494 0.309263 0.316634 0.324549 0.331796 0.337723 0.341041 0.342143 0.346200 0.348293 0.353446 0.360221 0.361758 0.366091 0.367971 0.373471 0.377180 0.381329 0.388802 0.394368 0.396901 0.402085 0.406485 0.409971 0.417411 0.422169 0.424901 0.426081 0.429963 0.434296 0.450465 0.457186 0.462839 0.463837 0.467892 0.476513 0.481455 0.495264 0.499100 0.503418 0.510088 0.526112 0.538309 0.552245 0.563324 0.590809 0.598630 0.605447 0.609868 0.615345 0.627676 0.641267 0.645004 0.661125 0.683836 0.691780 0.703101 0.708136 0.727649 0.756313 0.775737 0.792100 0.817014 0.839618 0.846087 0.875655 0.883072 0.889531 0.897438 0.904991 0.920182 0.924029 0.928825 0.936584 0.949947 0.954561 0.956909 0.974573 0.986806 0.997878 1.001957 1.012964 1.026195 1.045569 1.068945 1.081822 1.083591 1.100033 1.105658 1.106988 1.126997 1.130336 1.139458 1.155416 1.164990 1.170744 1.189457 1.204527 1.213764 1.220886 1.231384 1.240999 1.284248 1.300722 1.356468 1.383063 1.400555 1.449167 1.461187 1.480228 1.570179 1.802856 1.823180 5.881411 5.911920 5.916486 8.807427 22.253022 22.298349 22.476288 22.500110 22.523708 22.530618 22.566391 22.575508 22.580613 22.596371 22.614614 22.641048 22.646609 22.658774 22.668858 22.672005 22.687383 22.763187 22.767521 31.542122 41.566128 41.581993 217.708274 137.016916 29.115537 29.115769 22.049396 15.955571 15.957227 15.955537 15.956773 15.958113 15.957113 15.955124 15.955309 15.958386 15.958654 15.954679 15.954629 15.955787 15.954598 15.954546 15.956085 15.958918 15.957452 15.957707 21.398075 20.479135 20.497563 20.497427 2.482105 2.604105 1.701124 1.854871 1.648005 2.292371 1.415767 1.721076 1.696955 1.674679 1.437342 1.814924 1.933809 1.561307 1.664550 1.404722 1.610263 1.541042 1.467222 1.582825 1.377063 1.240641 1.481659 1.329083 1.266186 1.309327 1.340757 1.508541 1.422124 1.278928 1.219406 1.211075 1.198208 1.187929 1.183371 1.198919 1.327560 1.371940 1.322549 1.477997 1.458287 1.551796 1.409583 1.481095 1.434698 1.402113 1.637067 1.498303 1.267294 1.919851 1.338088 1.301400 1.401700 1.430318 2.233859 2.226294 1.147555 1.375033 1.781890 1.841677 1.679325 1.413415 1.484567 1.609338 1.714944 2.654708 2.198327 1.848920 1.339995 1.387515 1.590916 1.395523 1.616676 1.202546 1.314433 1.337543 1.283573 1.286735 1.359747 1.206817 1.200128 1.426153 1.307340 1.288906 1.297815 1.354555 1.311653 1.433358 1.452461 1.627808 1.397830 1.760060 1.485543 1.431711 1.374359 1.201168 1.375317 1.044512 1.290978 1.366110 1.251122 1.325691 1.637159 1.638525 1.393499 1.411700 1.555738 1.402710 1.330204 1.912910 1.444925 1.353663 1.265663 1.346412 1.369536 1.395942 1.390377 1.610393 1.743358 1.507221 1.754012 1.496057 1.638634 1.695980 1.702489 1.707705 1.659360 1.699315 1.840407 1.870911 1.596685 1.816355 1.654734 1.717477 2.066250 1.806443 1.910938 1.876545 1.714129 1.980424 2.153055 1.822108 1.919341 2.292829 1.975199 2.014751 2.273839 2.018361 1.962007 1.859960 2.377304 2.257724 1.963335 1.886770 2.120439 2.146983 2.464988 2.229940 1.857265 2.146153 2.264946 2.139991 2.139684 3.115066 3.221481 2.531397 2.616340 1.877041 2.118585 1.944855 3.122997 2.403799 2.769063 2.576812 2.362284 2.350682 2.887955 2.525364 2.851400 2.594572 2.655331 2.755365 2.778225 2.812527 2.840412 2.911375 2.847659 2.887937 2.958801 2.936939 2.973004 3.006670 2.895467 2.986924 2.992612 3.072846 2.876548 2.920397 3.108085 3.126731 2.889281 2.637283 2.738715 2.756105 2.708979 2.753821 2.664470 2.738929 2.680798 2.689802 2.742129 2.754589 2.875669 2.738772 2.794927 2.763475 2.870766 2.946266 2.783828 2.822707 2.903157 2.881299 2.860056 3.023879 3.064882 3.863158 5.479900 5.450752 16.519830 16.516365 16.580140 34.856704 57.407356 57.407091 57.408925 57.406144 57.405280 57.410209 57.408149 57.407186 57.411896 57.393017 57.393592 57.394716 57.391612 57.394962 57.388229 57.369559 57.397801 57.383252 57.382151 80.072855 105.841279 105.839630 561.911723 1.395043160041D+03 PT5787.700S 2017-11-17T02:54:43.000+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 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 -0.026647 -0.248687 -0.282822 -0.092831 -0.377308 -0.381609 -0.395145 -0.391096 -0.400643 -0.375989 -0.319531 0.270938 0.143349 -0.357629 -0.346861 -0.234999 -0.230505 0.386470 -0.319230 -0.382391 -0.207137 -0.177321 -0.171301 0.189455 0.207507 0.213484 0.182668 0.194999 0.204824 0.203681 0.196000 0.215217 0.193897 0.220241 0.231329 0.226878 0.223595 0.258477 0.261667 0.228101 0.233404 0.263185 0.264392 0.251984 0.253938 0.00000 -9.97235 -9.96885 -9.95996 -9.95584 -9.92395 -9.92017 -9.91960 -9.91915 -9.91819 -9.91532 -9.91497 -9.91471 -9.91412 -9.91307 -9.91024 -9.89241 -9.89227 -9.89116 -9.17520 -7.00092 -6.98718 -6.98699 -0.98983 -0.97064 -0.84363 -0.80498 -0.78389 -0.75536 -0.72741 -0.69900 -0.69326 -0.68856 -0.68011 -0.66473 -0.64883 -0.59652 -0.57829 -0.56245 -0.56027 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22403 0.97448 1.01056 1.08604 0.92882 1.80108 1.78474 1.80180 0.22805 0.22878 0.22745 0.89558 0.69338 0.91057 0.95764 0.62770 0.94788 1.13231 0.85936 0.94242 0.91223 0.96189 1.20808 1.26408 0.15550 0.39588 0.43005 1.13226 0.85942 0.93836 0.91287 1.30299 0.97393 1.17384 0.44747 0.18229 0.37673 1.15938 0.83092 0.82710 0.75580 0.89452 1.00508 1.11491 0.06217 0.16084 0.27397 1.17435 0.81420 0.73218 0.62853 0.89823 0.87984 0.84591 0.10751 0.14856 0.13790 1.17436 0.81422 0.73289 0.62646 0.85758 0.84437 0.91977 0.09114 0.12308 0.18975 1.17429 0.81424 0.72410 0.62260 0.86073 0.88406 0.91454 0.06114 0.15256 0.18203 1.17429 0.81423 0.72425 0.62103 0.87352 0.89599 0.88938 0.08763 0.14541 0.15942 1.17430 0.81429 0.72414 0.61405 0.88703 0.87638 0.88987 0.16456 0.11224 0.14248 1.17431 0.81414 0.73180 0.64919 0.79946 0.89999 0.94059 0.02271 0.12905 0.21301 1.17445 0.81405 0.75049 0.62084 0.71669 0.92240 0.93567 0.03409 0.15147 0.18654 1.17441 0.81393 0.77334 0.29384 0.80799 0.87523 0.86418 -0.06515 0.05666 0.13656 1.17437 0.81395 0.76416 0.35217 0.94728 0.79490 0.80985 -0.02293 0.08194 0.13014 1.17432 0.81413 0.74673 0.53306 0.93971 0.86697 0.83128 0.09391 0.11755 0.22095 1.17438 0.81407 0.75370 0.54105 0.92166 0.87809 0.81991 0.15312 0.08354 0.19851 1.17441 0.81412 0.75278 0.54493 0.90404 0.88592 0.81497 -0.02539 0.16985 0.20404 1.17439 0.81419 0.75239 0.52628 0.92972 0.86970 0.81426 0.09557 0.08505 0.16811 1.17448 0.81404 0.77934 0.29519 0.81077 0.76961 0.94474 0.16593 -0.05443 -0.08994 1.17433 0.81413 0.75215 0.51030 0.80133 0.91804 0.91288 0.24645 0.09645 0.09287 1.17434 0.81411 0.75058 0.54651 0.79252 0.89687 0.93856 0.23173 0.04389 0.18373 1.17439 0.81410 0.75304 0.52597 0.78124 0.89298 0.94029 0.22184 -0.02151 0.12280 1.17439 0.81413 0.75448 0.51369 0.78128 0.92010 0.91336 0.22257 0.08718 0.00098 1.17448 0.81403 0.74775 0.64580 0.83963 0.76234 0.93613 0.23452 -0.01806 -0.01820 0.51026 0.30958 0.51895 0.27560 0.51758 0.26780 0.51076 0.31717 0.51370 0.29288 0.51216 0.28416 0.51208 0.28500 0.51365 0.29193 0.51549 0.26909 0.51286 0.29628 0.51074 0.27792 0.51406 0.25929 0.51352 0.26492 0.51544 0.26776 0.51568 0.22917 0.51126 0.23116 0.51556 0.25722 0.51512 0.25321 0.51189 0.22948 0.51084 0.22991 0.51181 0.23605 0.51169 0.23369 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 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 -0.072412 -0.261795 -0.300147 -0.084701 -0.367206 -0.373614 -0.390276 -0.385161 -0.399338 -0.374258 -0.306693 0.268995 0.154164 -0.338603 -0.338029 -0.239667 -0.229634 0.390279 -0.318925 -0.372845 -0.205122 -0.182158 -0.118436 0.180157 0.205443 0.214612 0.172070 0.193418 0.203673 0.202919 0.194412 0.215414 0.190859 0.211345 0.226656 0.221555 0.216791 0.255144 0.257584 0.227218 0.231670 0.258631 0.259249 0.252142 0.254621 0.00000 7.57600295e-01 -1.21391970e+00 2.93059336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9256 -3.0855 0.7449 3.7126 -133.7655 -151.3614 -139.3502 4.6639 -3.4261 -5.7237 7.7268 -9.8690 2.1422 4.6639 -3.4261 -5.7237 7.7246 -236.4955 -7.4769 9.5412 -76.0641 0.7930 -2.9981 -23.2934 -2.4870 18.6571 -8471.7841 -6527.2980 -737.2773 891.6931 -118.9902 903.1934 -0.5269 -90.1331 130.1482 -2475.7794 -1621.0167 -1058.1557 36.0869 -57.0590 206.9172 0 -1401.1100581 6.632E-9 1.044E-5 5.7447183,-7.3373929,1.5926746,3.467528,-2.5471879,-4.2554317 C01 [X(C19H22Cl1N1O2)] 0.7576003 -1.2139197 0.2930593 @ 0.000008764 0.000015014 0.000021965 -0.000000160 -0.000002486 -0.000029624 -0.000005478 0.000026555 -0.000011237 0.000033866 -0.000015814 0.000018307 -0.000004333 0.000014950 0.000000983 -0.000008815 -0.000014307 -0.000013079 -0.000005999 -0.000007812 -0.000007548 -0.000001675 -0.000006499 0.000007366 0.000001255 0.000000564 -0.000007115 -0.000028768 0.000008151 -0.000022093 0.000014323 -0.000003053 0.000026871 -0.000014067 -0.000006169 0.000011705 0.000012163 -0.000010253 0.000013969 0.000003813 0.000000602 -0.000009734 -0.000007661 0.000001570 -0.000007490 -0.000000446 0.000005482 -0.000013093 -0.000002091 0.000003958 -0.000003904 0.000002136 -0.000002184 0.000002521 -0.000000897 0.000003116 0.000003652 -0.000003061 -0.000012468 0.000011955 0.000006603 0.000010793 0.000018769 0.000010477 0.000033371 0.000016736 -0.000007262 -0.000033815 -0.000001288 0.000000472 -0.000003107 -0.000004166 0.000001656 -0.000000100 -0.000011395 -0.000002652 -0.000001781 0.000003529 0.000001140 0.000002000 0.000006789 0.000001670 -0.000000582 -0.000007818 -0.000000537 -0.000004033 -0.000009975 0.000001603 -0.000007796 -0.000003111 0.000001931 -0.000009286 0.000000770 -0.000003096 -0.000006818 -0.000004578 -0.000001797 -0.000001770 0.000000214 0.000004744 0.000010490 0.000000964 0.000001946 -0.000005184 0.000005559 0.000001004 -0.000005044 -0.000002344 -0.000015634 0.000007605 -0.000004319 -0.000001335 -0.000003842 -0.000010552 0.000000666 0.000006651 -0.000001075 -0.000002352 -0.000002925 -0.000011798 0.000000003 0.000001718 -0.000008867 0.000001308 0.000000353 0.000003841 0.000003309 0.000015722 0.000006848 0.000001782 -0.000005704 0.000008214 0.000001484 0.000004167 0.000014676 309.6617999999998 AuxInfo=1/0/N:9,16,17,7,8,14,15,21,22,19,20,5,6,10,11,23,18,12,13,1,4,2,3/E:(4,5)(8,9)(10,11)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000213433 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6617999999998 0 1 AuxInfo=1/0/N:9,16,17,7,8,14,15,21,22,19,20,5,6,10,11,23,18,12,13,1,4,2,3/E:(4,5)(8,9)(10,11)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18744.inp" -scrdir="/scratch/" chk=000213433-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213433 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000050 0.080198 0.025507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.910010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1941.5972960504 282 652 282 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6617999999998 AuxInfo=1/0/N:9,16,17,7,8,14,15,21,22,19,20,5,6,10,11,23,18,12,13,1,4,2,3/E:(4,5)(8,9)(10,11)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.546583 0.000000 6.032843 2.773999 0.000000 7.867413 3.728625 6.336802 0.000000 9.003379 4.417585 6.917175 1.486001 0.000000 7.655776 4.846909 7.293252 1.485727 2.457612 0.000000 10.255743 5.795376 8.390617 2.497538 1.541971 2.938349 0.000000 9.055440 6.136506 8.711287 2.491954 2.930281 1.542366 2.535772 0.000000 10.137283 6.631186 9.203127 2.942845 2.538915 2.542901 1.546211 1.546113 0.000000 6.757154 2.413011 4.894822 1.481749 2.469679 2.484113 3.828229 3.834403 4.368103 0.000000 7.274813 1.476730 4.249360 2.466860 3.221725 3.726857 4.463169 4.848331 5.317724 1.535060 0.000000 7.215723 1.395026 2.477602 4.912942 5.517260 6.101278 6.800045 7.293911 7.762636 3.728568 2.463075 0.000000 6.922493 2.393718 1.418789 6.116601 6.703723 7.220737 8.069932 8.515455 9.000729 4.794800 3.749897 1.426847 0.000000 8.411855 2.494291 3.755208 5.293764 5.820872 6.565357 6.886714 7.542689 7.959689 4.409967 2.907196 1.416384 2.448669 0.000000 7.900643 3.695633 2.420519 7.359554 7.897638 8.512291 9.197972 9.744969 10.208468 6.107590 4.922447 2.460877 1.405531 2.828277 0.000000 9.229740 3.763670 4.231525 6.698973 7.172757 7.970908 8.189798 8.915617 9.313114 5.816173 4.320704 2.453326 2.816703 1.414330 2.441583 0.000000 9.010461 4.235894 3.722514 7.616408 8.108219 8.848520 9.257449 9.929686 10.354771 6.544183 5.158494 2.844154 2.444724 2.454524 1.414831 1.411473 0.000000 4.623019 3.005141 1.413314 6.168605 6.963347 6.871632 8.438593 8.359038 9.029543 4.692372 4.374103 3.158262 2.456410 4.500986 3.517649 5.152749 4.764783 0.000000 4.114894 3.193220 2.491863 6.087811 7.125814 6.647213 8.498821 8.086743 8.963728 4.695821 4.345226 3.330071 2.930282 4.476771 3.884221 5.146183 4.909807 1.413401 0.000000 4.112561 3.958024 2.389259 6.626251 7.329207 7.167653 8.840701 8.701948 9.319714 5.173067 5.215538 4.374053 3.696747 5.769523 4.720546 6.470001 6.039139 1.413144 2.458567 0.000000 2.798048 4.238529 3.761083 6.463981 7.626449 6.715862 8.946838 8.157274 9.180038 5.167926 5.161535 4.624380 4.337757 5.736788 5.273618 6.468375 6.277988 2.440226 1.412529 2.832618 0.000000 2.800128 4.842660 3.694476 6.975929 7.818814 7.234336 9.274218 8.770353 9.530355 5.607671 5.914876 5.425803 4.888838 6.794731 5.916645 7.564611 7.195666 2.442294 2.838569 1.410368 2.460138 0.000000 1.828229 4.939092 4.205009 6.885635 7.945456 7.004060 9.311845 8.495260 9.451906 5.589480 5.872591 5.507099 5.123572 6.760187 6.125020 7.543430 7.276773 2.794800 2.433012 2.429414 1.407513 1.409433 0.000000 8.843317 4.772333 7.002447 2.155106 1.122610 2.749903 2.184885 3.355672 2.827671 2.803569 3.823195 5.967716 7.004096 6.472784 8.259022 7.822482 8.626053 6.992238 7.300852 7.142840 7.725769 7.578575 7.846094 0.000000 9.315903 4.006644 6.454914 2.119520 1.106020 3.406855 2.183529 3.931312 3.500253 2.639188 2.887214 4.929859 6.123797 5.125417 7.225222 6.410745 7.355283 6.717831 6.989362 7.187130 7.681919 7.863873 8.078282 1.791540 0.000000 6.948176 4.779262 7.128879 2.112731 3.402478 1.105664 3.934638 2.184366 3.503028 2.658391 3.783117 5.990807 7.057468 6.481234 8.333493 7.857040 8.691756 6.552984 6.124010 6.903563 6.047535 6.839140 6.412001 3.747055 4.219102 0.000000 7.402286 5.198835 7.399728 2.163338 2.760199 1.122305 3.367279 2.182175 2.831109 2.826884 4.284848 6.543702 7.531016 7.186786 8.883034 8.599977 9.363991 6.905139 6.819769 6.977740 6.790804 6.952463 6.850568 2.575852 3.758626 1.795178 0.000000 11.089982 6.455267 8.936855 3.447496 2.176617 3.933137 1.107037 3.503839 2.196619 4.635392 5.206611 7.407988 8.636313 7.473341 9.726394 8.721099 9.770523 9.092770 9.284750 9.436385 9.795763 9.941331 10.100241 2.484079 2.520596 4.975991 4.173797 0.000000 10.620195 5.826825 8.526034 2.770999 2.168834 3.358217 1.107221 2.824196 2.182614 4.090113 4.401493 6.675898 8.027739 6.545519 9.059190 7.786463 8.959306 8.636606 8.589312 9.200226 9.104285 9.684727 9.625412 3.093836 2.481931 4.170302 4.058024 1.788176 0.000000 9.402817 6.176452 8.851368 2.759746 3.344179 2.167373 2.819788 1.107330 2.181484 4.090443 4.803762 7.196057 8.490976 7.258523 9.634599 8.576258 9.679144 8.549819 8.156259 9.055514 8.285415 9.174793 8.793345 4.042706 4.162540 2.477452 3.090499 3.843183 2.657020 0.000000 9.123808 6.979191 9.453483 3.443268 3.927976 2.176525 3.504165 1.107017 2.196636 4.647824 5.770533 8.178075 9.345691 8.493527 10.604999 9.869928 10.847468 8.969969 8.632799 9.217310 8.533246 9.127178 8.781311 4.165807 4.974182 2.523970 2.479825 4.358647 3.845426 1.788260 0.000000 11.125838 7.607330 10.232002 3.938266 3.503427 3.506207 2.194000 2.193328 1.106366 5.399091 6.239491 8.676981 9.959460 8.755699 11.124663 10.071270 11.181690 10.080546 9.967716 10.407754 10.176855 10.610599 10.487999 3.843718 4.348034 4.349004 3.844266 2.561106 2.504114 2.504493 2.557596 0.000000 10.053393 6.956657 9.363397 3.376202 2.829765 2.832214 2.181741 2.181937 1.110032 4.633549 5.774698 8.174777 9.318932 8.527017 10.583855 9.903158 10.853409 9.141315 9.182570 9.264525 9.332844 9.415889 9.440186 2.660793 3.839823 3.844486 2.663308 2.497110 3.094746 3.094431 2.500159 1.780654 0.000000 6.713077 2.566970 4.631080 2.173459 2.609902 3.062438 4.122607 4.429944 4.714974 1.115049 2.172966 3.917671 4.775980 4.798434 6.130561 6.153900 6.724911 4.487334 4.802831 4.729594 5.302157 5.238214 5.489581 2.521243 2.687159 3.410306 3.018015 4.732355 4.596704 4.882145 5.192442 5.796940 4.748051 0.000000 5.806550 2.683911 4.881600 2.124320 3.376617 2.524914 4.605897 4.000226 4.848038 1.104737 2.158285 3.991809 4.911189 4.791176 6.248509 6.158650 6.786782 4.373036 4.144424 4.806830 4.366826 5.003062 4.782688 3.617117 3.708113 2.258746 2.806567 5.498948 4.858078 4.253096 4.617037 5.865389 5.077833 1.782599 0.000000 7.405070 2.132204 4.781598 2.770306 3.766054 3.844695 4.753632 4.813841 5.490564 2.180227 1.107075 2.759378 4.097868 2.851730 5.131581 4.208580 5.182974 4.805800 4.457419 5.789428 5.196827 6.378368 6.100212 4.535811 3.548660 3.680737 4.611114 5.612977 4.479772 4.540615 5.701654 6.312454 6.103725 3.091009 2.458168 0.000000 8.311755 2.122505 4.715998 2.702913 2.952330 4.150280 4.100361 5.055308 5.224708 2.195653 1.108571 2.764283 4.088538 2.879991 5.118355 4.223940 5.179627 5.109086 5.253419 5.933607 6.177959 6.767332 6.856979 3.641269 2.277247 4.442850 4.715436 4.679062 3.966770 4.984506 6.077996 6.080730 5.717484 2.588438 3.092044 1.803316 0.000000 8.861646 2.775246 4.652077 4.723850 5.219184 6.016258 6.117325 6.827233 7.209269 4.115941 2.589876 2.182399 3.445775 1.093845 3.922035 2.173862 3.440530 5.263590 5.135310 6.478243 6.272314 7.413137 7.304206 6.009307 4.536868 5.987871 6.750679 6.724489 5.659236 6.449020 7.811579 7.928650 7.870417 4.668278 4.600050 2.335289 2.387192 0.000000 7.943270 4.544513 2.606497 8.262549 8.795367 9.367284 10.146341 10.659381 11.131834 6.944012 5.869110 3.439240 2.151331 3.922236 1.094379 3.445069 2.195823 3.660394 4.157652 4.691392 5.468141 5.883718 6.190303 9.070964 8.139416 9.166217 9.659665 10.655195 10.063858 10.599794 11.486804 12.078105 11.447645 6.868360 7.018993 6.126790 6.103436 5.016028 0.000000 10.194157 4.658048 5.326526 7.209701 7.627617 8.494166 8.486124 9.293354 9.650064 6.500889 4.969298 3.440263 3.912017 2.171294 3.437004 1.095331 2.178234 6.229269 6.140689 7.556371 7.419444 8.628142 8.548522 8.373215 6.834523 8.399708 9.211287 8.989635 7.958008 8.847836 10.270623 10.317648 10.324857 6.924765 6.893142 4.722183 4.745065 2.490224 4.358735 0.000000 9.835386 5.329888 4.596011 8.681082 9.144822 9.921067 10.256198 10.972738 11.384567 7.633459 6.231414 3.938565 3.434717 3.447874 2.178502 2.181671 1.094428 5.648759 5.782971 6.887688 7.119559 8.042416 8.123065 9.676068 8.358169 9.754313 10.453032 10.741137 9.915723 10.684285 11.897508 12.185673 11.904429 7.811504 7.872528 6.212950 6.206275 4.345236 2.534661 2.517542 0.000000 4.974715 3.068701 2.763275 6.080225 7.153457 6.740601 8.445354 8.084852 8.984890 4.773847 4.125738 2.886496 2.642169 3.780091 3.419306 4.351733 4.210174 2.183385 1.094023 3.450489 2.176671 3.932577 3.426604 7.489762 6.944186 6.190009 7.084995 9.260227 8.394394 8.008200 8.692575 9.934222 9.331016 5.073308 4.301887 4.024395 4.993536 4.436892 3.856714 5.277632 5.067134 0.000000 4.985645 4.348692 2.573156 6.992120 7.492646 7.616800 9.029985 9.135814 9.592831 5.564217 5.615301 4.727019 3.972475 6.119273 4.919848 6.770096 6.270682 2.167712 3.440416 1.093566 3.925961 2.185675 3.430835 7.201124 7.274042 7.494898 7.344972 9.511709 9.454472 9.555590 9.689365 10.691270 9.463236 4.934987 5.374184 6.334493 6.175478 6.853960 4.799571 7.861431 7.080641 4.341936 0.000000 2.925786 4.819588 4.663168 6.734624 8.017947 6.859759 9.230642 8.209230 9.364236 5.573285 5.551468 5.161620 5.017385 6.097668 5.858761 6.801339 6.705033 3.435342 2.179592 3.926339 1.093761 3.448328 2.176561 8.211366 8.140818 6.054424 7.034148 10.152174 9.308968 8.240342 8.515321 10.303518 9.591182 5.890295 4.676178 5.375269 6.612387 6.539016 6.108418 7.661921 7.507234 2.511568 5.019713 0.000000 2.930155 5.735706 4.567616 7.580280 8.335200 7.731831 9.781199 9.255408 9.959616 6.276435 6.747446 6.391972 5.843951 7.783839 6.858608 8.569064 8.173354 3.437569 3.932250 2.179524 3.448623 1.093711 2.179229 7.961328 8.438714 7.391437 7.304002 10.395338 10.288606 9.761004 9.538133 11.045797 9.729488 5.784755 5.689058 7.281948 7.560704 8.385631 6.757011 9.641836 9.004841 5.026257 2.529634 4.347614 0.000000 C19H22ClNO2 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 0 309.6617999999998 AuxInfo=1/0/N:9,16,17,7,8,14,15,21,22,19,20,5,6,10,11,23,18,12,13,1,4,2,3/E:(4,5)(8,9)(10,11)(12,13)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3/rA:45ClOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2;s3s12;s12;s13;s14;s15s16;s3;s18;s18;s19;s20;s1s21s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2212611 0.1352773 0.0905111 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= 17391 NPrTT= 87284 LenC2= 14429 LenP2D= 44202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.53D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1400.74811719846 -1400.83800320134 -0.089886002885 -1401.06472034572 -0.226717144381 -1401.06799891136 -0.003278565635 -1401.10783778183 -0.039838870468 -1401.10966723880 -0.001829456974 -1401.10984659381 -0.000179355012 -1401.10987858444 -0.000031990632 -1401.10988384511 -0.000005260666 -1401.10998415052 -0.000100305414 -1401.10998987816 -0.000005727636 -1401.10998909351 0.000000784652 -1401.10999008114 -0.000000987633 -1401.10999009027 -0.000000009130 -1401.10999009103 -0.000000000762 -1401.10999009126 -0.000000000227 -1401.10999009127 -0.000000000011 -1401.10999009124 0.000000000032 -1401.10999009 18 1.395043700980e+03 -7.166781683265e+03 2.429030696143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 136 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.91D+02 8.06D+00. AX will form 136 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 8.69D+01 1.82D+00. 135 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 7.23D-01 1.37D-01. 135 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 6.20D-04 3.11D-03. 83 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.45D-07 3.07D-05. 5 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.01D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.78D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 632 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.651 -3.449 291.070 -10.593 -9.542 173.972 327.539 -0.768 502.274 -33.869 -27.589 347.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7034.800S 2017-11-17T03:26:18.000+01:00 -100.69616 -18.80283 -18.79828 -13.99130 -9.97482 -9.97232 -9.96884 -9.95995 -9.95585 -9.92395 -9.92015 -9.91958 -9.91915 -9.91819 -9.91531 -9.91495 -9.91470 -9.91411 -9.91304 -9.91023 -9.89241 -9.89227 -9.89116 -9.17519 -7.00091 -6.98717 -6.98698 -0.98982 -0.97064 -0.84364 -0.80497 -0.78387 -0.75535 -0.72741 -0.69900 -0.69326 -0.68855 -0.68012 -0.66473 -0.64882 -0.59652 -0.57828 -0.56246 -0.56027 -0.55555 -0.53307 -0.52900 -0.50340 -0.49177 -0.47775 -0.44774 -0.44002 -0.43857 -0.43324 -0.42681 -0.41874 -0.40587 -0.40253 -0.40122 -0.39719 -0.38914 -0.38497 -0.37396 -0.36230 -0.36074 -0.35729 -0.35139 -0.34539 -0.33927 -0.33805 -0.33154 -0.33043 -0.31490 -0.30974 -0.30412 -0.30257 -0.28764 -0.28396 -0.28128 -0.27345 -0.27127 -0.26326 -0.26301 -0.23632 -0.22901 -0.20262 -0.19173 -0.16739 -0.04804 -0.04580 -0.03460 -0.03016 -0.00907 0.03204 0.06662 0.07933 0.08540 0.09174 0.09399 0.09727 0.09910 0.10330 0.11010 0.12190 0.12413 0.12666 0.12967 0.13046 0.13746 0.14154 0.14429 0.14587 0.14998 0.15529 0.15876 0.16290 0.16922 0.17043 0.18053 0.18429 0.18900 0.19957 0.20092 0.20265 0.20747 0.21140 0.21485 0.21797 0.22211 0.23123 0.23279 0.23549 0.24140 0.25365 0.25661 0.26570 0.26880 0.27745 0.28473 0.29178 0.29690 0.30061 0.30454 0.30928 0.31663 0.32455 0.33186 0.33775 0.34106 0.34215 0.34621 0.34829 0.35347 0.36022 0.36177 0.36609 0.36796 0.37352 0.37722 0.38134 0.38880 0.39438 0.39692 0.40209 0.40652 0.41000 0.41742 0.42216 0.42492 0.42607 0.42998 0.43433 0.45049 0.45719 0.46284 0.46385 0.46790 0.47649 0.48145 0.49525 0.49918 0.50343 0.51013 0.52612 0.53830 0.55223 0.56331 0.59081 0.59866 0.60548 0.60989 0.61536 0.62768 0.64128 0.64500 0.66114 0.68384 0.69182 0.70316 0.70813 0.72768 0.75634 0.77576 0.79210 0.81702 0.83962 0.84611 0.87566 0.88308 0.88953 0.89745 0.90500 0.92019 0.92405 0.92883 0.93658 0.94997 0.95456 0.95692 0.97458 0.98682 0.99791 1.00195 1.01299 1.02622 1.04566 1.06901 1.08182 1.08358 1.10004 1.10567 1.10700 1.12700 1.13033 1.13946 1.15545 1.16499 1.17083 1.18947 1.20461 1.21377 1.22089 1.23142 1.24101 1.28428 1.30074 1.35647 1.38307 1.40057 1.44916 1.46119 1.48023 1.57017 1.80289 1.82323 5.88144 5.91195 5.91651 8.80746 22.25304 22.29836 22.47628 22.50013 22.52371 22.53062 22.56641 22.57552 22.58061 22.59637 22.61463 22.64106 22.64660 22.65878 22.66885 22.67200 22.68740 22.76320 22.76754 31.54211 41.56613 41.58200 217.70829 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 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 -0.072392 -0.261823 -0.300298 -0.084621 -0.367536 -0.373495 -0.389902 -0.385276 -0.399522 -0.374015 -0.307044 0.269071 0.154141 -0.338546 -0.338039 -0.239684 -0.229696 0.390617 -0.318837 -0.372958 -0.205113 -0.182233 -0.118495 0.180220 0.205481 0.214605 0.172019 0.193378 0.203619 0.202942 0.194445 0.215429 0.190893 0.211320 0.226605 0.221639 0.216856 0.255126 0.257582 0.227231 0.231686 0.258604 0.259237 0.252133 0.254648 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 -0.072392 -0.261823 -0.300298 -0.084621 0.018165 0.013130 0.007094 0.012111 0.006801 0.063910 0.131450 0.269071 0.154141 -0.083419 -0.080457 -0.012453 0.001990 0.390617 -0.060233 -0.113721 0.047020 0.072415 -0.118495 0.00000 1.19810750e+00 8.06858959e-01 -2.18847008e-01 2.18650713e+02 -3.44901788e+00 2.91070370e+02 -1.05933363e+01 -9.54180319e+00 1.73972124e+02 -4.7047 -2.7779 -0.0017 0.0011 0.0014 8.0997 10.8354 24.7092 34.1762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6729 24.6636 33.8238 39.3779 47.3066 63.8124 80.7966 87.7455 127.4807 148.7399 164.0958 178.2400 211.7192 234.2328 250.4672 278.1528 281.3137 313.8621 317.6306 337.1448 375.2843 400.1924 402.0679 414.0407 446.8864 451.3112 456.3964 489.4806 511.0031 536.0732 549.1719 586.8765 600.5877 621.4887 633.1953 690.6213 719.1530 738.6132 751.7011 763.8890 795.2350 806.4530 809.1040 817.4852 822.7582 847.7173 853.1111 858.4266 858.7788 905.1507 927.4179 935.2387 950.6245 961.3559 967.8612 969.2690 992.4298 996.0250 1036.6763 1044.0690 1048.9405 1067.7044 1089.2260 1095.4480 1100.3595 1103.2027 1113.0069 1125.9688 1150.2730 1158.3384 1161.2892 1166.6847 1174.3944 1175.7243 1202.2577 1248.8286 1254.3462 1261.8981 1266.3168 1269.1858 1284.0372 1287.1771 1295.0670 1321.4499 1333.3001 1341.8648 1348.9656 1356.3155 1369.5856 1372.4919 1381.0376 1398.8794 1402.1776 1435.5997 1454.1878 1463.4207 1464.8903 1467.0776 1469.8635 1470.9394 1478.8448 1483.2376 1488.0110 1583.6350 1590.8932 1597.4903 1611.2407 2829.5760 2838.7273 2912.0194 2968.5730 2971.0864 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