Gaussian 09 GINC-KIMIK2034 CBGUSER 000255013 EM64L-G09RevD.01 13-Feb-2018 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 355.13279999999975 0 1 AuxInfo=1/0/N:25,16,24,23,12,13,20,14,15,7,8,22,10,21,9,19,11,18,6,17,1,2,5,4,3/E:(8,9)(10,11)(21,22)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:49ClClO1NNC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;s10;s9;s11s12;s1s7;s2s8;s9;s3s5s11;s5;s18;s18;;s19s21;s20s21;s19;s21;s7;s7;s8;s8;s10;s12;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2287.inp" -scrdir="/scratch/" chk=000255013.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 000255013 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 21 22 23 24 24 24 25 25 25 14 15 17 6 7 8 17 18 40 9 10 14 26 27 15 28 29 12 16 11 30 13 17 13 31 32 33 34 35 36 37 38 39 19 20 22 24 23 41 22 23 25 42 43 44 45 46 47 48 49 1.7886 1.7864 1.2167 1.4485 1.4883 1.485 1.404 1.4364 1.0219 1.4228 1.4018 1.5317 1.122 1.1137 1.5322 1.118 1.1165 1.401 1.4916 1.3992 1.0959 1.3963 1.503 1.3976 1.0906 1.0898 1.1067 1.1079 1.1119 1.1074 1.1042 1.1032 1.0964 1.4207 1.4038 1.3976 1.4963 1.3951 1.0966 1.4044 1.4004 1.4943 1.089 1.0888 1.0986 1.0994 1.0997 1.0978 1.0995 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 6 6 7 17 17 18 4 4 9 4 4 4 14 14 26 4 4 4 15 15 28 6 6 12 6 6 11 10 10 13 9 9 13 11 11 12 1 1 1 7 7 33 2 2 2 8 8 35 9 9 9 37 37 38 3 3 5 5 5 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 19 19 19 44 44 45 21 21 21 47 47 48 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 7 8 8 18 40 40 9 10 10 14 26 27 26 27 27 15 28 29 28 29 29 12 16 16 11 30 30 13 17 17 13 31 31 12 32 32 7 33 34 33 34 34 8 35 36 35 36 36 37 38 39 38 39 39 5 11 11 19 20 20 22 24 24 23 41 41 23 25 25 21 42 42 21 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.0566 116.8046 115.4798 126.013 118.1467 115.7901 117.6692 122.7656 119.5223 115.2413 106.8439 108.6989 109.3583 110.3378 105.9021 116.9376 106.5198 107.9599 109.4299 109.7777 105.5931 118.9692 121.3187 119.7109 120.3514 120.7385 118.906 120.4818 118.034 121.4265 121.2654 119.5026 119.2319 119.3937 120.6437 119.9574 107.9213 107.6595 107.9755 112.7272 112.2993 108.0587 108.089 107.8306 107.9054 112.1225 112.5573 108.1521 111.1707 110.7163 113.2241 106.2857 107.5245 107.5949 123.7098 122.9929 113.2928 118.9007 121.2514 119.8449 118.8395 121.8195 119.3409 120.2945 120.2108 119.4936 119.208 119.8256 120.9661 121.3306 119.4362 119.233 120.4813 119.2378 120.2809 111.7317 111.6097 112.04 108.583 106.3289 106.2384 112.6678 111.1515 111.3739 107.0043 107.0128 107.3415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 40 40 17 17 40 40 4 4 10 10 4 4 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 16 16 6 6 6 12 12 12 6 6 30 30 10 10 17 17 10 10 13 13 9 9 31 31 5 5 20 20 5 5 19 19 18 18 24 24 18 18 18 22 22 22 18 18 41 41 23 23 25 25 22 22 25 25 22 22 22 23 23 23 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 17 18 18 18 18 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 13 13 13 13 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 9 10 9 10 14 26 27 14 26 27 15 28 29 15 28 29 3 11 3 11 19 20 19 20 12 16 12 16 11 30 11 30 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 13 31 13 31 37 38 39 37 38 39 13 17 13 17 12 32 12 32 3 5 3 5 11 32 11 32 22 24 22 24 23 41 23 41 21 42 21 42 44 45 46 44 45 46 21 43 21 43 19 42 19 42 20 43 20 43 47 48 49 47 48 49 76.8131 -105.5836 -144.3036 33.2997 55.1616 -66.5487 179.5791 -84.2837 154.006 40.1338 -79.1514 158.1705 45.1614 59.1528 -63.5253 -176.5344 0.3976 179.6413 -176.9073 2.3364 -169.8041 10.8284 7.5566 -171.8109 178.7056 -0.9132 1.0216 -178.5972 -177.5999 3.1448 -0.0393 -179.2946 -176.1582 65.0825 -57.2638 -55.8145 -174.5738 63.0798 60.286 -58.4732 179.1804 -176.7599 64.5216 -57.6881 -55.5977 -174.3162 63.4741 59.8536 -58.8649 178.9254 -0.9657 179.1531 178.6594 -1.2219 -62.8222 55.081 176.0089 117.5617 -124.535 -3.6071 -1.0327 -178.3114 178.2361 0.9574 1.096 -178.0796 178.281 -0.8946 54.8875 -124.3624 -122.3641 58.386 -0.0871 179.0942 179.7945 -1.0242 -178.9489 1.1714 0.4277 -179.452 179.1024 -1.2906 -0.2592 179.3478 -0.2919 179.8837 179.5908 -0.2336 -63.2353 58.56 177.5629 116.8856 -121.3191 -2.3162 -0.0542 179.8922 -179.664 0.2824 -0.0162 179.8085 -179.8294 -0.0047 0.1929 -179.7529 -179.9961 0.0581 -177.4639 62.4429 -57.2021 2.7262 -117.3669 122.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 294 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 49 49 49 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= 21321 NPrTT= 105706 LenC2= 16851 LenP2D= 50709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.50D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00086 0.00320 0.00363 0.00512 0.00743 0.00780 0.00839 0.01020 0.01192 0.01327 0.01466 0.01493 0.01555 0.01610 0.01701 0.01725 0.01780 0.01915 0.02021 0.02055 0.02076 0.02095 0.02101 0.02104 0.02115 0.02121 0.02142 0.02168 0.02225 0.02840 0.04381 0.04681 0.04807 0.04903 0.05314 0.05462 0.05573 0.05758 0.05807 0.07002 0.07170 0.07197 0.07221 0.07258 0.07352 0.09312 0.09759 0.12790 0.13206 0.15345 0.15666 0.15734 0.15881 0.15993 0.15996 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16007 0.16022 0.16041 0.16070 0.16130 0.16149 0.16916 0.19928 0.21994 0.22187 0.22258 0.22359 0.22567 0.23139 0.23381 0.23497 0.23910 0.24281 0.24610 0.24715 0.24798 0.24955 0.25022 0.25074 0.25186 0.26654 0.27148 0.27834 0.29400 0.29463 0.31281 0.31737 0.31891 0.32146 0.32237 0.32466 0.32727 0.32834 0.32884 0.32958 0.33076 0.33159 0.33274 0.33528 0.33657 0.33728 0.33742 0.33791 0.33812 0.33850 0.33959 0.34013 0.34227 0.34470 0.34726 0.34871 0.34881 0.34947 0.35146 0.37536 0.38541 0.40413 0.41155 0.41270 0.42878 0.43638 0.44070 0.44255 0.44748 0.45091 0.45547 0.45866 0.46180 0.46425 0.47841 0.56405 0.58310 0.89031 RFO step: Lambda=-1.25252915D-08. 1 2 3 0.00268899 0.00000676 0.00000000 0.00000637 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A84 A85 A86 A87 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 3.57724 3.57468 2.40406 2.70205 2.79465 2.79399 2.63389 2.69381 1.92940 2.71775 2.68366 2.91246 2.08266 2.08683 2.91800 2.09289 2.08418 2.67873 2.86772 2.66660 2.06719 2.68012 2.85357 2.66256 2.07256 2.07215 2.07856 2.07878 2.07789 2.07997 2.09381 2.08865 2.08493 2.70668 2.67992 2.66668 2.87412 2.66570 2.06184 2.68189 2.67394 2.87024 2.07483 2.07217 2.09643 2.09594 2.08308 2.08528 2.09176 2.09065 2.12018 2.09410 2.03524 2.25105 2.01928 2.01213 2.12863 2.08500 2.06885 1.95266 1.95737 1.88582 1.89301 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0.00018 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00005 0.00001 -0.00007 -0.00008 -0.00006 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00010 0.00007 0.00012 0.00006 0.00003 0.00009 0.00006 0.00004 0.00009 0.00001 0.00002 0.00002 0.00003 0.00026 0.00028 0.00026 0.00025 0.00027 0.00025 0.00005 0.00006 -0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00005 0.00011 0.00008 0.00012 0.00010 -0.00001 0.00000 -0.00002 0.00000 0.00006 0.00003 0.00000 -0.00002 -0.00007 -0.00006 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 0.00004 0.00004 0.00003 0.00003 0.00004 0.00005 0.00017 0.00018 -0.00005 -0.00005 -0.00019 -0.00019 0.00259 0.00267 0.00267 0.00273 0.00281 0.00281 -0.00017 -0.00030 0.00009 -0.00004 -0.00001 -0.00012 -0.00003 -0.00002 0.00002 0.00005 0.00005 -0.00001 -0.00001 0.00000 0.00015 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00020 0.00004 -0.00011 0.00001 -0.00006 0.00003 0.00012 -0.00009 -0.00003 0.00002 0.00009 -0.00003 0.00009 -0.00011 -0.00007 -0.00003 0.00005 0.00012 -0.00007 -0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00004 0.00009 -0.00013 0.00001 0.00000 -0.00001 -0.00003 -0.00009 0.00011 0.00001 0.00015 0.00002 -0.00016 0.00008 -0.00008 0.00009 0.00013 0.00012 -0.00012 -0.00012 -0.00005 0.00010 -0.00007 0.00000 -0.00004 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00009 0.00005 -0.00010 0.00009 0.00002 -0.00097 -0.00107 -0.00041 -0.00051 -0.00046 -0.00065 -0.00060 -0.00102 -0.00122 -0.00117 -0.00003 0.00005 -0.00001 0.00055 0.00063 0.00057 -0.00022 -0.00025 0.00029 0.00026 0.00150 0.00168 0.00099 0.00116 -0.00011 0.00000 -0.00001 0.00010 0.00017 0.00024 0.00008 0.00014 -0.00058 -0.00068 -0.00051 -0.00039 -0.00048 -0.00032 -0.00049 -0.00058 -0.00041 0.00013 -0.00001 0.00027 0.00012 -0.00002 0.00025 0.00002 -0.00012 0.00016 -0.00007 -0.00006 -0.00017 -0.00016 0.00094 0.00092 0.00090 0.00105 0.00103 0.00101 -0.00007 -0.00009 -0.00014 -0.00015 0.00000 0.00021 0.00003 0.00024 0.00105 0.00108 0.00103 0.00105 0.00007 -0.00014 0.00007 -0.00014 0.00018 0.00012 0.00001 -0.00005 -0.00020 -0.00026 -0.00002 -0.00008 -0.00005 -0.00004 0.00001 0.00002 -0.00056 -0.00056 -0.00055 -0.00062 -0.00062 -0.00061 0.00007 0.00007 0.00014 0.00013 0.00011 0.00009 0.00045 0.00044 -0.00011 -0.00011 -0.00046 -0.00045 0.00590 0.00607 0.00607 0.00626 0.00643 0.00643 3.57707 3.57439 2.40415 2.70201 2.79464 2.79388 2.63386 2.69380 1.92942 2.71780 2.68371 2.91245 2.08265 2.08683 2.91816 2.09290 2.08418 2.67873 2.86775 2.66657 2.06717 2.68011 2.85350 2.66256 2.07255 2.07216 2.07856 2.07878 2.07789 2.07997 2.09381 2.08868 2.08491 2.70668 2.67993 2.66668 2.87414 2.66570 2.06184 2.68189 2.67394 2.87025 2.07483 2.07218 2.09644 2.09593 2.08308 2.08529 2.09180 2.09061 2.12038 2.09415 2.03513 2.25106 2.01922 2.01216 2.12875 2.08491 2.06882 1.95267 1.95747 1.88579 1.89310 1.91135 1.86096 1.99671 1.89836 1.89953 1.88725 1.90884 1.86899 2.06132 2.15059 2.06984 2.13771 2.11496 2.03008 2.07473 2.03495 2.17247 2.14246 2.06067 2.07982 2.07875 2.12776 2.07623 1.90370 1.84730 1.84323 1.97606 1.95854 1.92658 1.89531 1.84685 1.83327 1.98073 1.96608 1.93112 1.97044 1.93890 1.92241 1.87719 1.86608 1.88528 2.16015 2.11589 2.00702 2.04953 2.13996 2.09369 2.06731 2.11586 2.10001 2.09119 2.07733 2.11466 2.05265 2.10879 2.12173 2.13888 2.06692 2.07738 2.12263 2.07471 2.08584 1.95830 1.95979 1.93024 1.88125 1.86488 1.86428 1.94299 1.94442 1.94633 1.87770 1.88032 1.86847 0.87807 -2.30467 -2.54818 0.55227 1.03574 -1.09609 3.14104 -1.83034 2.32102 0.27496 -1.69891 2.47237 0.44178 1.17155 -0.94036 -2.97095 0.05898 -3.09939 -3.03865 0.08616 -3.13473 0.01038 -0.03695 3.10816 -3.11395 0.08613 0.06843 -3.01468 -3.13179 0.04274 -0.02993 -3.13858 -3.09692 1.13448 -1.06075 -0.92866 -2.98044 1.10751 1.09590 -0.95588 3.13207 -3.08086 1.15383 -1.05780 -0.96284 -3.01133 1.06022 1.06669 -0.98181 3.08975 -0.04906 3.11655 3.03681 -0.08077 -1.42678 0.68367 2.77187 1.77357 -2.39917 -0.31096 -0.03122 -3.12602 3.07893 -0.01587 0.05186 -3.05731 -3.14049 0.03353 0.31192 -2.81336 -2.77997 0.37793 -0.01188 3.09825 3.10544 -0.06761 -3.13596 0.00283 0.00221 3.14100 3.13422 -0.01122 -0.00377 3.13398 -0.00044 3.14029 -3.13926 0.00147 -1.06943 1.05278 3.13339 2.06932 -2.09166 -0.01106 0.00361 -3.14000 -3.13406 0.00552 0.00022 -3.14051 -3.13557 0.00689 -0.00181 -3.14137 3.13393 -0.00563 -3.05789 1.12929 -0.95725 0.08974 -2.00626 2.19038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.015003 0.002689 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.010461e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 18 18 19 19 20 20 21 21 21 22 23 24 24 24 25 25 25 14 15 17 6 7 8 17 18 40 9 10 14 26 27 15 28 29 12 16 11 30 13 17 13 31 32 33 34 35 36 37 38 39 19 20 22 24 23 41 22 23 25 42 43 44 45 46 47 48 49 1.893 1.8916 1.2722 1.4299 1.4789 1.4785 1.3938 1.4255 1.021 1.4382 1.4201 1.5412 1.1021 1.1043 1.5441 1.1075 1.1029 1.4175 1.5175 1.4111 1.0939 1.4183 1.51 1.409 1.0967 1.0965 1.0999 1.1 1.0996 1.1007 1.108 1.1053 1.1033 1.4323 1.4182 1.4111 1.5209 1.4106 1.0911 1.4192 1.415 1.5189 1.098 1.0965 1.1094 1.1091 1.1023 1.1035 1.1069 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 6 6 7 17 17 18 4 4 9 4 4 4 14 14 26 4 4 4 15 15 28 6 6 12 6 6 11 10 10 13 9 9 13 11 11 12 1 1 1 7 7 33 2 2 2 8 8 35 9 9 9 37 37 38 3 3 5 5 5 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 19 19 19 44 44 45 21 21 21 47 47 48 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 7 8 8 18 40 40 9 10 10 14 26 27 26 27 27 15 28 29 28 29 29 12 16 16 11 30 30 13 17 17 13 31 31 12 32 32 7 33 34 33 34 34 8 35 36 35 36 36 37 38 39 38 39 39 5 11 11 19 20 20 22 24 24 23 41 41 23 25 25 21 42 42 21 43 43 44 45 46 45 46 46 47 48 49 48 49 49 121.4772 119.9834 116.6104 128.9757 115.6959 115.2864 121.9616 119.4615 118.5364 111.8789 112.1491 108.0493 108.4616 109.5183 106.6291 114.4047 108.7652 108.8282 108.136 109.3709 107.0871 118.1044 123.219 118.5945 122.4821 121.1778 116.3152 118.871 116.5888 124.4805 122.7529 118.0675 119.1656 119.1051 121.9167 118.953 109.0734 105.8343 105.6084 113.2285 112.2116 110.3896 108.5884 105.8097 105.0317 113.4941 112.6552 110.6482 112.8919 111.0948 110.1456 107.5575 106.9195 108.0173 123.7667 121.2311 114.9951 117.4279 122.6125 119.9594 118.4489 121.23 120.3209 119.8161 119.0239 121.1596 117.6082 120.8253 121.5658 122.5484 118.4256 119.0259 121.6187 118.8715 119.5097 112.202 112.2888 110.595 107.7875 106.8497 106.8142 111.324 111.4119 111.5135 107.59 107.729 107.0542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 40 40 17 17 40 40 4 4 10 10 4 4 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 16 16 6 6 6 12 12 12 6 6 30 30 10 10 17 17 10 10 13 13 9 9 31 31 5 5 20 20 5 5 19 19 18 18 24 24 18 18 18 22 22 22 18 18 41 41 23 23 25 25 22 22 25 25 22 22 22 23 23 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 17 18 18 18 18 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 13 13 13 13 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 9 10 9 10 14 26 27 14 26 27 15 28 29 15 28 29 3 11 3 11 19 20 19 20 12 16 12 16 11 30 11 30 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 13 31 13 31 37 38 39 37 38 39 13 17 13 17 12 32 12 32 3 5 3 5 11 32 11 32 22 24 22 24 23 41 23 41 21 42 21 42 44 45 46 44 45 46 21 43 21 43 19 42 19 42 20 43 20 43 47 48 49 47 48 50.365 -131.9867 -145.9764 31.6719 59.3703 -62.7636 180.0032 -104.8119 133.0542 15.821 -97.3384 141.6538 25.313 67.0933 -53.9145 -170.2553 3.3923 -177.5676 -174.1184 4.9217 -179.6928 0.4988 -2.1736 178.018 -178.4098 4.9351 3.9209 -172.7342 -179.4484 2.4352 -1.7194 -179.8358 -177.4071 65.0398 -60.7472 -53.186 -170.7391 63.4739 62.8183 -54.7348 179.4782 -176.528 66.11 -60.623 -55.1733 -172.5353 60.7317 61.1156 -56.2464 177.0206 -2.807 178.5686 174.0061 -4.6183 -81.8026 39.1187 158.7649 101.5578 -137.5208 -17.8747 -1.7844 -179.1027 176.4178 -0.9005 2.971 -175.1832 -179.9383 1.9074 17.8116 -161.2552 -159.3394 21.5938 -0.6849 177.5246 177.925 -3.8655 -179.6876 0.1555 0.1261 179.9693 179.5885 -0.6277 -0.2152 179.5685 -0.0221 179.928 -179.8668 0.0833 -61.2417 60.3518 179.5612 118.5986 -119.8079 -0.5986 0.2027 -179.9125 -179.5763 0.3085 0.0067 -179.9432 -179.6803 0.3698 -0.0972 -179.9812 179.5873 -0.2967 -175.5422 64.3559 -55.1941 4.7834 -115.3186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.13279999999975 AuxInfo=1/0/N:25,16,24,23,12,13,20,14,15,7,8,22,10,21,9,19,11,18,6,17,1,2,5,4,3/E:(8,9)(10,11)(21,22)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:49ClClO1NNC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;s10;s9;s11s12;s1s7;s2s8;s9;s3s5s11;s5;s18;s18;;s19s21;s20s21;s19;s21;s7;s7;s8;s8;s10;s12;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.328178 0.000000 6.905778 6.219496 0.000000 4.081758 4.091559 5.396210 0.000000 8.434834 6.990150 2.312506 5.942460 0.000000 4.623791 4.868344 4.355736 1.448501 4.715053 0.000000 2.689097 4.719846 6.044498 1.488290 6.974265 2.463885 0.000000 4.884586 2.690455 5.575283 1.485038 6.101102 2.498709 2.514347 0.000000 5.143611 6.226100 5.056900 2.456918 5.062330 1.422771 3.166915 3.712076 0.000000 5.230646 4.686837 3.014521 2.502181 3.515982 1.401771 3.466222 2.968280 2.440240 0.000000 6.185045 5.912310 2.393960 3.774710 2.428830 2.430033 4.667675 4.327258 2.810066 1.399242 0.000000 6.095840 7.181504 4.683466 3.739870 4.358682 2.432642 4.442083 4.861185 1.400951 2.792139 2.412144 0.000000 6.568033 7.060394 3.483606 4.263301 3.038890 2.815935 5.068430 5.120417 2.438918 2.426848 1.396279 1.397597 0.000000 1.788640 4.951382 5.421076 2.550522 6.810356 3.006418 1.531666 3.328160 3.828284 3.505686 4.583271 4.816782 5.144767 0.000000 4.787711 1.786398 5.117742 2.571872 6.091739 3.300722 3.120569 1.532194 4.692447 3.225391 4.558658 5.677089 5.635216 3.250759 0.000000 5.201259 6.890271 6.527525 2.870820 6.511998 2.540741 3.233550 4.211773 1.491595 3.816362 4.301247 2.501776 3.796243 4.246324 5.417719 0.000000 7.102722 6.244070 1.216697 4.990387 1.404003 3.788137 5.848483 5.253152 4.312343 2.488744 1.503023 3.803050 2.529260 5.516536 5.120736 5.803803 0.000000 9.608774 7.775016 2.927641 7.256393 1.436380 6.091737 8.274001 7.269950 6.496812 4.824684 3.813880 5.766509 4.420531 8.003827 7.082097 7.948303 2.530988 0.000000 10.852129 8.570292 4.322956 8.178838 2.460493 7.031270 9.319997 8.117473 7.336577 5.859689 4.863108 6.554284 5.290534 9.200685 8.049521 8.718713 3.782955 1.420693 0.000000 9.708164 8.074716 2.803114 7.854143 2.475058 6.750306 8.710078 7.836833 7.278264 5.396799 4.478060 6.601421 5.220914 8.202228 7.395391 8.764321 2.998956 1.403775 2.444162 0.000000 12.095563 9.783084 5.201947 9.942734 4.249748 8.852837 10.936064 9.787272 9.309627 7.536811 6.596479 8.546604 7.184918 10.540050 9.389999 10.761433 5.211220 2.813564 2.442782 2.426783 0.000000 12.012845 9.532068 5.264261 9.473406 3.733306 8.357199 10.588286 9.334842 8.708481 7.133370 6.159777 7.915726 6.621817 10.382774 9.140445 10.104546 4.950500 2.426384 1.397644 2.793474 1.404439 0.000000 11.001434 9.092996 4.127126 9.197652 3.748976 8.125675 10.061234 9.094194 8.661203 6.763888 5.866614 7.956553 6.569963 9.518943 8.575827 10.144316 4.391502 2.427480 2.814675 1.395090 1.400363 2.419280 0.000000 11.101647 8.680181 5.128399 8.028428 2.903956 6.895561 9.289853 7.991355 7.037354 5.925953 4.973043 6.249957 5.173418 9.411040 8.186798 8.292612 4.288208 2.549301 1.496307 3.827899 3.802098 2.498368 4.310667 0.000000 13.474090 10.996214 6.586662 11.395732 5.743891 10.331842 12.379834 11.182844 10.803857 9.004271 8.084369 10.030496 8.666220 11.942148 10.717190 12.255303 6.681857 4.307796 3.803041 3.800616 1.494284 2.508563 2.519376 5.003987 0.000000 2.830951 5.785171 6.574096 2.107488 7.357339 2.747844 1.121961 3.398781 2.912170 3.954615 4.958323 4.172120 5.050728 2.178085 4.200695 2.562579 6.275137 8.719909 9.737671 9.223560 11.453363 11.048380 10.602931 9.622600 12.921370 0.000000 2.884729 4.516571 6.939400 2.125623 7.884537 3.403874 1.113750 2.630376 4.133884 4.373709 5.656362 5.467516 6.118362 2.184540 3.192911 3.986913 6.783862 9.151238 10.166390 9.576834 11.764978 11.417468 10.900885 10.111068 13.189239 1.784375 0.000000 5.097206 2.831549 6.688235 2.097517 7.178815 3.380233 2.763919 1.118042 4.404678 4.049577 5.397180 5.666179 6.089752 3.810318 2.176544 4.565940 6.365348 8.343465 9.137167 8.931045 10.834767 10.351277 10.171057 8.934070 12.215672 3.567235 2.434406 0.000000 5.909759 2.875750 5.470179 2.115291 5.595481 2.650656 3.446830 1.116508 3.754526 2.918621 4.112673 4.739359 4.897457 4.277396 2.179889 4.370405 4.975742 6.731785 7.428814 7.441161 9.219609 8.652139 8.662602 7.174011 10.607015 4.181878 3.662490 1.779805 0.000000 5.272079 3.843952 2.851423 2.760323 3.726663 2.176328 3.655364 2.723903 3.441485 1.095921 2.154388 3.887713 3.410465 3.506574 2.491568 4.713031 2.660934 4.841166 5.919609 5.239958 7.375212 7.092150 6.542904 6.142703 8.793003 4.396114 4.397205 3.837459 2.735570 0.000000 6.725349 8.211036 5.579825 4.612754 5.077778 3.422678 5.197729 5.805392 2.157959 3.882671 3.397328 1.090563 2.152033 5.630960 6.709754 2.699698 4.678489 6.428466 7.106811 7.306151 9.139493 8.451062 8.619922 6.693645 10.600237 4.729579 6.195519 6.522481 5.673898 4.978150 0.000000 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4.264375 9.273352 3.770726 8.276402 10.465761 9.190077 8.809763 6.889590 5.953784 8.068359 6.667742 10.265835 9.017471 10.308887 4.475665 2.447526 2.834875 1.410626 1.414986 2.424362 0.000000 11.464954 10.446233 5.188105 8.571689 2.877723 7.228135 9.732376 8.988417 7.042313 6.259348 4.903357 5.850571 4.651467 9.802451 9.496909 8.285460 4.250068 2.573643 1.520917 3.869919 3.867076 2.543922 4.355660 0.000000 14.453399 11.973164 6.771269 11.682142 5.801048 10.602214 12.894207 11.637529 10.971685 9.258530 8.189497 10.061107 8.662869 12.712343 11.544865 12.428686 6.794525 4.376526 3.867965 3.863548 1.518867 2.555423 2.561100 5.095739 0.000000 2.888995 5.819535 6.942958 2.151887 7.749356 2.892141 1.102095 3.341879 2.984800 4.236571 5.299977 4.341931 5.335996 2.160025 4.211510 2.459223 6.652736 9.126522 10.126703 9.678772 11.940420 11.471193 11.087494 9.936084 13.445202 0.000000 2.996239 4.405029 6.889190 2.102027 8.164640 3.426803 1.104303 2.519081 4.151549 4.472001 5.787262 5.522508 6.225731 2.175337 2.994847 4.023468 6.908692 9.447313 10.599496 9.767369 12.149787 11.867368 11.146654 10.635481 13.614756 1.769371 0.000000 5.263072 2.894212 6.127541 2.113318 7.443488 3.342147 2.729586 1.107510 4.403503 3.978085 5.335242 5.651400 6.059645 3.947119 2.162313 4.651297 6.231923 8.625894 9.779233 8.879358 11.207762 10.981260 10.206071 9.907699 12.630331 3.394998 2.346958 0.000000 6.079950 2.968152 4.561234 2.110671 5.803369 2.604552 3.434089 1.102900 3.839086 2.679464 3.920886 4.777185 4.838993 4.383878 2.174970 4.601455 4.640628 6.932524 8.080299 7.194805 9.478743 9.253985 8.509931 8.275630 10.896559 4.130843 3.568247 1.777854 0.000000 6.024083 4.096564 2.427768 2.707791 3.944487 2.195880 3.949560 2.674437 3.461894 1.093910 2.134585 3.878317 3.405227 4.132262 2.815705 4.784775 2.598429 5.064394 6.332420 5.271022 7.662915 7.493792 6.642441 6.699096 9.110223 4.710011 4.529480 3.766470 2.359436 0.000000 6.647284 8.485389 5.821998 4.662615 5.003933 3.437753 5.192971 5.878642 2.162225 3.882390 3.429141 1.096750 2.166607 5.458294 6.890601 2.686303 4.751673 6.343961 6.778528 7.453791 9.084673 8.174950 8.736515 6.044707 10.564944 4.843802 6.235645 6.519287 5.762070 4.975015 0.000000 7.830985 8.352035 4.090331 5.382958 2.704005 3.953730 6.284371 6.244746 3.457402 3.444448 2.204140 2.164118 1.096536 6.307333 6.926050 4.687418 2.870309 3.944787 4.369165 5.114845 6.633558 5.753728 6.333179 3.822173 8.108435 6.343657 7.299381 7.144067 5.867474 4.323342 2.475121 0.000000 2.435062 4.761834 5.783823 2.848776 7.315844 3.510624 2.218636 3.422702 4.384261 4.018635 5.142231 5.388217 5.727509 1.099924 3.005940 4.839603 6.001683 8.471369 9.712631 8.612265 11.022858 10.886702 9.938192 9.952087 12.438074 3.098586 2.526737 3.972243 4.333699 3.928938 6.196867 6.683191 0.000000 2.431892 6.047731 5.701891 2.800962 6.692013 2.854077 2.206181 3.996040 3.174867 3.602706 4.426643 4.031223 4.590214 1.100042 4.164105 3.572384 5.548868 7.957720 9.039403 8.363702 10.642447 10.300432 9.726250 9.046494 12.105198 2.548909 3.106572 4.626384 4.713748 3.997976 4.672947 5.472341 1.806387 0.000000 5.388782 2.433254 3.970274 2.907861 5.964928 3.407600 3.661693 2.224226 4.829733 3.044093 4.258681 5.641026 5.436737 3.710456 1.099573 5.796469 4.585772 6.914228 8.273034 6.797533 9.253524 9.312342 8.058531 8.794536 10.605430 4.714413 3.757717 3.105696 2.539303 2.178684 6.705678 6.394872 3.049195 4.092675 0.000000 4.350378 2.422760 5.710889 2.855523 7.567243 3.953719 2.926307 2.214760 5.234150 4.208929 5.566960 6.349356 6.511875 3.087598 1.100672 5.770669 6.187706 8.617426 9.942521 8.577535 11.036000 11.040216 9.854794 10.338973 12.402342 4.002984 2.545246 2.538380 3.110032 3.651800 7.312653 7.549871 2.417601 3.905250 1.809445 0.000000 4.032944 7.447544 7.097703 3.307055 7.282311 3.102786 2.913050 4.732106 2.199702 4.407906 4.976080 3.162446 4.460056 3.411221 5.757564 1.107997 6.465555 8.698912 9.472973 9.504911 11.544985 10.866132 10.896063 9.012935 13.060062 2.070638 3.814157 4.992300 5.186912 5.255894 3.247617 5.273228 4.458291 3.064015 6.000937 5.756125 0.000000 5.021462 6.695391 6.957187 2.809485 7.152465 2.809484 2.935734 3.930829 2.175285 4.150005 4.872316 3.351607 4.552868 4.082072 5.282592 1.105266 6.337573 8.567404 9.341749 9.374875 11.413468 10.734773 10.766014 8.885736 12.927595 2.238816 3.592668 3.985749 4.187066 4.919542 3.619490 5.466398 4.968166 4.042073 5.699961 5.494224 1.785531 0.000000 5.792411 8.141373 7.174019 4.073413 6.850710 3.472042 4.228661 5.345999 2.161817 4.585981 4.816229 2.608374 3.996883 4.943868 6.604321 1.103300 6.306765 8.256360 8.820887 9.254282 11.074961 10.231860 10.604016 8.137496 12.578681 3.490890 5.095350 5.614469 5.458551 5.578562 2.332051 4.648523 5.896710 4.510502 6.793976 6.857041 1.776644 1.786963 0.000000 9.182402 8.244893 3.220319 6.213919 1.020996 4.885712 7.380802 6.658195 4.870055 3.873360 2.516727 3.846435 2.507860 7.465728 7.164831 6.242334 2.054058 2.077946 2.545640 3.373278 4.786050 3.950253 4.525215 2.389580 6.277601 7.655926 8.269275 7.611393 6.022835 4.360839 4.355836 2.033815 7.601612 6.771880 6.492176 7.977647 6.947129 6.809857 6.308199 0.000000 9.983123 7.444514 2.178084 7.253041 2.727007 6.373905 8.413784 7.129185 7.102378 4.959535 4.261790 6.597489 5.272201 8.201032 6.866661 8.616727 2.764187 2.168653 3.450851 1.091080 3.457700 3.903789 2.184733 4.739981 4.744466 9.111757 9.046882 8.168337 6.536601 4.575063 7.433995 5.254285 7.816794 7.749073 5.886562 7.678816 9.144811 9.016765 9.070596 3.729889 0.000000 13.582407 11.864938 6.414418 10.714022 4.601157 9.459330 11.921189 10.917456 9.503189 8.287442 7.012594 8.394755 7.086046 11.872650 11.166048 10.841214 5.920422 3.434284 2.161452 3.910720 2.175248 1.097950 3.420722 2.723844 2.751853 12.271767 12.758883 11.879178 10.153855 8.455013 8.686002 6.329094 11.835040 11.155089 10.334009 12.041207 11.536879 11.406776 10.785502 4.638263 5.001711 0.000000 12.404193 9.563354 4.682081 9.748653 4.654623 8.859616 10.914978 9.553481 9.516826 7.447586 6.651765 8.876247 7.492242 10.658502 9.217699 11.028993 5.144478 3.434570 3.931379 2.164725 2.175580 3.423333 1.096547 5.452198 2.771130 11.614638 11.528993 10.561952 8.905491 7.060053 9.605366 7.243488 10.226126 10.183131 8.228713 10.026517 11.577909 11.449783 11.400940 5.490813 2.504786 4.333655 0.000000 10.858096 10.496660 5.192677 8.268153 2.892783 6.873597 9.313998 8.851413 6.551926 6.005762 4.601323 5.267705 4.122381 9.285234 9.371535 7.757191 4.153985 2.922613 2.195239 4.255926 4.526968 3.282149 4.887616 1.109382 5.782722 9.457493 10.277618 9.789600 8.248016 6.563094 5.361433 3.152089 9.495930 8.450302 8.669602 10.131736 8.399003 8.464263 7.574398 2.260821 5.014719 3.488292 5.963686 0.000000 11.238993 9.996330 5.157607 8.088770 2.884176 6.776169 9.308914 8.461275 6.566793 5.888409 4.611726 5.440078 4.341307 9.547541 9.105647 7.749042 4.141704 2.917987 2.196119 4.253613 4.534376 3.289907 4.891149 1.109125 5.790679 9.473649 10.177230 9.311846 7.685424 6.368297 5.642131 3.640402 9.749128 8.857491 8.500861 9.990978 8.570038 8.256345 7.568864 2.223492 5.007806 3.499597 5.967435 1.792389 0.000000 12.504604 11.505644 6.246464 9.636300 3.964448 8.284801 10.790418 10.058410 8.028491 7.349151 5.992548 6.793501 5.661326 10.868049 10.588828 9.210454 5.345174 3.481615 2.169741 4.637768 4.046428 2.627710 4.844589 1.102320 5.019719 10.956037 11.701720 10.958844 9.324678 7.796153 6.878500 4.773068 11.037694 10.090855 9.889920 11.438089 9.945468 9.818879 8.979918 3.483774 5.600971 2.339637 5.921339 1.776170 1.775554 0.000000 14.621389 11.903788 6.911048 11.937269 6.301880 10.939903 13.128855 11.805920 11.428150 9.556680 8.589586 10.605672 9.198081 12.889072 11.573350 12.915262 7.130292 4.892135 4.658262 4.076636 2.177979 3.471080 2.668397 6.002129 1.103485 13.753317 13.797701 12.802714 11.096066 9.292534 11.184959 8.729353 12.523839 12.332245 10.602684 12.404801 13.509737 13.388820 13.147376 6.908008 4.768811 3.820124 2.418167 6.642937 6.672124 6.032338 0.000000 15.126245 12.350528 7.349455 12.142231 6.281722 11.070587 13.416080 12.038635 11.424678 9.743570 8.685024 10.517130 9.141241 13.344949 12.022350 12.854014 7.323251 4.885842 4.243162 4.490677 2.181688 2.912677 3.267005 5.330422 1.106912 13.947361 14.114772 12.987138 11.226237 9.601297 11.002260 8.590226 13.097070 12.766987 11.133006 12.932629 13.554087 13.298244 12.963812 6.681008 5.386588 2.871444 3.495677 6.161021 5.892804 5.129571 1.783589 0.000000 14.878425 12.815961 7.416471 12.284463 6.284689 11.143111 13.444102 12.347441 11.412575 9.834046 8.687106 10.413879 9.027420 13.191239 12.273659 12.849826 7.348794 4.891257 4.204941 4.535780 2.182512 2.853894 3.323374 5.263357 1.106325 13.951124 14.217496 13.363524 11.645647 9.764838 10.833859 8.370877 12.953703 12.514837 11.315859 13.093706 13.442601 13.421878 12.945823 6.671925 5.452683 2.759303 3.586500 5.832857 6.094953 5.037265 1.784698 1.779749 0.000000 0.2857772 0.0701753 0.0616898 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= 291 291 291 291 291 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 105706 LenC2= 16482 LenP2D= 49442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.64D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 285 285 285 285 285 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1879.46836006035 -1879.49620436763 -0.027844307282 -1879.75176820893 -0.255563841292 -1878.86145974292 0.890308466007 -1879.83453915493 -0.973079412008 -1879.91139289185 -0.076853736920 -1879.91689876526 -0.005505873414 -1879.91731215610 -0.000413390842 -1879.91742555086 -0.000113394757 -1879.91743346778 -0.000007916920 -1879.91751254383 -0.000079076050 -1879.91752167102 -0.000009127191 -1879.91751746586 0.000004205166 -1879.91752242361 -0.000004957750 -1879.91752258820 -0.000000164593 -1879.91752259161 -0.000000003414 -1879.91752259176 -0.000000000149 -1879.91752259179 -0.000000000025 -1879.91752259177 0.000000000022 -1879.91752259 19 1.873517920475e+03 -9.140607587492e+03 3.026166258459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. -4.07629284e-01 1.86930490e+00 -7.69380870e-02 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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026715279 -0.015979621 0.021396093 -0.002672468 -0.010572784 -0.036619231 0.002331788 -0.071763184 0.008490918 -0.009268474 -0.013401526 0.000616502 -0.009017615 -0.001289763 -0.000944624 0.012544683 0.006153413 -0.005491653 0.008935100 0.019313515 -0.002515940 0.006547990 0.017086987 -0.001235525 0.000736223 0.001067129 0.003748470 -0.000019442 -0.005742689 -0.005124484 -0.010519606 -0.005771447 -0.004673095 -0.000498163 0.003599086 0.005445874 -0.007709644 0.006141249 0.004463687 -0.028147047 0.004745939 -0.012283197 -0.002283961 -0.003319371 0.030289265 0.011873199 0.004748336 -0.003016790 -0.002447319 0.068983267 -0.009213839 0.011338173 0.005305673 0.002822576 0.000340405 0.002150733 -0.000841812 0.009436637 -0.013931924 0.008432666 -0.007470952 -0.004066897 -0.000477245 0.000553512 -0.002303374 0.001099159 -0.001077759 -0.001090894 -0.000130828 0.002131806 0.008012600 -0.003574055 -0.010552675 -0.003944923 -0.001897590 -0.001065175 -0.012115591 -0.005024181 -0.004493271 0.000016194 0.002142166 -0.005350154 -0.004002874 0.001914230 0.003052015 -0.005312309 0.003638773 -0.003067471 0.004608369 0.005040696 0.001341847 0.002947113 0.001971973 -0.003647482 0.000587691 0.002006179 0.002166378 0.003094165 0.004728882 0.003929746 0.000979451 -0.002959695 0.009301721 -0.001755297 -0.006539244 -0.001974164 0.003695434 -0.005427938 0.001709240 0.003321941 0.002133497 0.001826539 -0.001060734 -0.002170425 -0.003049623 0.002145528 0.003456250 0.003578397 -0.001048386 0.000107768 -0.002381105 0.004311600 -0.002424825 -0.003018874 0.003827700 -0.002280067 -0.001943750 -0.004061542 0.001056701 0.003614476 0.004924210 0.004364615 0.005638875 0.001407795 -0.002558533 -0.002537721 -0.000594704 -0.000197949 0.000720432 -0.003697461 0.001673571 -0.002250539 0.000503707 -0.004643073 -0.003900006 0.003148468 0.001225327 0.071763184 0.011240604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1879.94889053121 -1879.94891485807 -0.000024326857 -1879.94891469306 0.000000165011 -1879.94891492499 -0.000000231929 -1879.94891493900 -0.000000014009 -1879.94891494377 -0.000000004772 -1879.94891494405 -0.000000000287 -1879.94891494415 -0.000000000098 -1879.94891494419 -0.000000000038 -1879.94891494 9 1.872425741551e+03 -9.033083365830e+03 2.973056589736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V V V V V V V V V V V V V V V -100.693655 -100.690672 -18.738386 -14.044491 -14.035118 -10.009199 -9.963749 -9.962298 -9.960572 -9.954501 -9.953330 -9.949296 -9.931885 -9.929341 -9.921225 -9.919751 -9.919155 -9.913268 -9.909953 -9.908947 -9.906798 -9.900671 -9.897407 -9.894320 -9.889971 -9.172259 -9.169260 -6.997919 -6.995034 -6.984492 -6.984238 -6.981454 -6.981161 -0.951421 -0.881316 -0.865650 -0.793086 -0.779054 -0.775340 -0.769442 -0.724861 -0.710476 -0.699671 -0.690041 -0.687515 -0.654583 -0.641464 -0.629585 -0.619950 -0.583039 -0.581102 -0.575401 -0.552388 -0.545407 -0.525854 -0.512068 -0.497732 -0.480323 -0.458372 -0.452458 -0.436952 -0.431469 -0.423975 -0.420494 -0.410338 -0.406209 -0.400529 -0.395676 -0.388207 -0.385649 -0.378461 -0.377929 -0.374471 -0.369652 -0.368225 -0.367552 -0.361000 -0.355609 -0.354646 -0.353734 -0.348748 -0.334393 -0.333146 -0.330482 -0.323946 -0.315198 -0.308113 -0.307031 -0.296175 -0.268269 -0.262989 -0.261447 -0.258782 -0.255575 -0.253826 -0.232929 -0.218406 -0.207264 -0.190328 -0.185965 -0.080237 -0.051040 -0.039936 -0.032817 -0.027267 -0.026349 0.012406 0.038929 0.057401 0.067647 0.073908 0.082861 0.090968 0.091177 0.097624 0.101069 0.103102 0.108124 0.109072 0.112327 0.127596 0.128427 0.131803 0.136208 0.137931 0.142696 0.147313 0.148883 0.151030 0.153681 0.158791 0.160541 0.167981 0.169175 0.173612 0.180050 0.183576 0.185502 0.193259 0.201328 0.202959 0.208698 0.215808 0.218250 0.230987 0.235620 0.239610 0.240669 0.243616 0.255704 0.258198 0.259199 0.262945 0.267182 0.270729 0.272440 0.288276 0.293728 0.296831 0.304323 0.306671 0.312382 0.318085 0.319477 0.325417 0.335746 0.338317 0.341612 0.347740 0.352804 0.361486 0.363473 0.368500 0.371385 0.375150 0.377573 0.383347 0.385436 0.387153 0.390566 0.394572 0.396731 0.402612 0.404237 0.407413 0.419316 0.424524 0.433991 0.439756 0.443257 0.447668 0.459578 0.465599 0.469657 0.472589 0.484895 0.487092 0.501636 0.514429 0.520671 0.528458 0.535729 0.543703 0.552205 0.566599 0.575389 0.605837 0.610203 0.614726 0.622400 0.633225 0.636228 0.639194 0.658995 0.664802 0.686624 0.700305 0.707820 0.710558 0.716788 0.723914 0.736820 0.750990 0.763492 0.773607 0.780787 0.787142 0.810473 0.833083 0.854980 0.860236 0.865008 0.879576 0.885562 0.892481 0.900502 0.917961 0.937801 0.939299 0.956845 0.961180 0.963935 0.974149 0.980189 0.990207 1.016095 1.016879 1.037719 1.046196 1.049505 1.060484 1.068687 1.072492 1.074399 1.093134 1.100172 1.106744 1.110490 1.120424 1.123064 1.136471 1.142595 1.154724 1.173412 1.202396 1.208240 1.227187 1.242303 1.265922 1.282063 1.285291 1.327030 1.332003 1.368908 1.386419 1.422131 1.430415 1.446585 1.485147 1.561086 1.732057 5.899712 5.900969 5.903962 5.905663 5.920391 5.923513 8.659989 8.685571 22.290411 22.334833 22.481016 22.485305 22.523556 22.552469 22.561214 22.586448 22.592215 22.609224 22.618269 22.627586 22.636962 22.643095 22.674352 22.684150 22.723598 22.725365 22.796596 22.800738 31.512387 31.553616 41.565253 217.533488 217.563830 137.017141 137.017140 29.117369 22.044289 22.047819 15.956493 15.957499 15.957535 15.956042 15.958012 15.958307 15.956119 15.955540 15.953072 15.954278 15.955110 15.954559 15.952172 15.956286 15.955853 15.955639 15.954073 15.954754 15.954010 15.956108 21.398433 21.398450 20.479967 20.479843 20.497419 20.497770 20.497484 20.497895 2.430637 1.761896 2.103315 1.567536 2.274671 1.627355 2.331002 1.590744 1.517861 1.793325 1.956771 1.658317 1.680421 1.800591 1.475999 1.653943 1.570588 1.704632 1.641377 1.429991 1.394160 1.522649 1.559099 1.288709 1.274643 1.268970 1.177882 1.284699 1.266230 1.192769 1.361833 1.393878 1.366316 1.308444 1.083219 1.020898 1.236986 1.259445 1.391819 1.319347 1.668976 0.940400 1.213539 1.680322 1.696786 1.344833 1.354428 1.498449 1.363968 1.227806 1.182105 1.474676 1.447805 1.463101 1.344202 1.408420 1.865452 1.626237 2.158979 2.296941 2.249043 1.936476 1.394575 1.158336 2.356367 1.574610 1.640592 1.696022 1.607122 2.307313 1.387655 2.324122 1.809068 1.930912 1.312484 1.106129 1.091459 1.163182 1.549940 1.518269 1.257181 1.286660 1.087985 1.618751 1.352838 1.190008 1.450662 1.142187 1.470099 1.182499 1.062337 1.216641 1.321818 1.097105 1.297453 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74383 1.22404 0.97402 1.01221 1.08153 0.92873 1.78860 1.80264 1.79614 0.22884 0.22782 0.22829 0.73878 0.91647 0.83416 0.69546 0.98132 0.85900 0.74383 1.22404 0.97404 1.01220 1.08235 0.92827 1.80302 1.79956 1.78475 0.22775 0.22798 0.22914 0.92191 0.87781 0.68992 0.97929 0.93033 0.61844 1.13251 0.85920 0.97055 0.86806 1.31780 1.03017 1.03174 0.45362 0.23606 0.37335 1.15912 0.83116 0.80236 0.75720 0.96588 1.14777 0.96429 0.07380 0.38037 0.12474 1.15913 0.83110 0.82057 0.76392 0.97241 1.00589 1.14453 0.12587 0.18848 0.47036 1.17439 0.81391 0.75610 0.39422 0.85806 0.87712 0.83270 -0.07963 -0.04263 0.13251 1.17432 0.81422 0.73317 0.64111 0.83188 0.93625 0.87056 0.13013 0.15047 0.08463 1.17435 0.81420 0.73456 0.63489 0.97653 0.84447 0.80884 0.25720 0.03947 0.12603 1.17439 0.81393 0.75407 0.40162 0.90546 0.84831 0.82298 -0.06588 -0.10683 0.10445 1.17432 0.81384 0.74713 0.58705 0.90828 0.89193 0.83132 0.09363 0.20145 0.23716 1.17434 0.81381 0.74982 0.49857 0.90579 0.87037 0.83261 -0.09348 -0.07195 0.04998 1.17440 0.81401 0.75195 0.55213 0.91072 0.88408 0.81648 0.05678 0.22482 0.22167 1.17434 0.81402 0.74574 0.56814 0.92631 0.86747 0.83028 0.16923 0.12384 0.17629 1.17450 0.81404 0.73715 0.77520 0.77839 0.94947 0.84788 0.13092 0.22953 0.14781 1.17449 0.81406 0.73679 0.77594 0.97665 0.87313 0.72808 0.28232 0.10768 0.11845 1.17419 0.81428 0.72192 0.74259 0.89773 0.90755 0.92780 0.18889 0.23130 0.23265 1.17450 0.81393 0.78529 0.25923 0.88021 0.85292 0.76224 0.12029 0.06628 0.16762 1.17436 0.81400 0.75959 0.36137 0.80937 0.93659 0.83155 -0.09568 -0.09446 0.18309 1.17435 0.81394 0.74992 0.39684 0.91826 0.87494 0.79731 -0.10593 -0.09636 0.20047 1.17435 0.81404 0.75253 0.54441 0.95130 0.90563 0.76945 0.09247 0.10852 0.22666 1.17441 0.81405 0.75725 0.37955 0.90088 0.90276 0.77187 -0.12703 -0.21991 0.17749 1.17437 0.81397 0.74834 0.57231 0.91672 0.91432 0.78824 0.17046 0.18406 0.25136 1.17439 0.81402 0.75066 0.56676 0.91391 0.92168 0.77589 0.08891 0.18090 0.25238 1.17419 0.81428 0.72029 0.74606 0.93505 0.88206 0.91475 0.29685 0.16556 0.20576 1.17420 0.81432 0.72304 0.73200 0.87918 0.92849 0.92283 0.16140 0.25141 0.22800 0.51629 0.21855 0.51361 0.24506 0.51221 0.23332 0.51162 0.22480 0.51170 0.21469 0.51640 0.25203 0.51711 0.26986 0.51215 0.21778 0.51002 0.20493 0.51125 0.20024 0.51302 0.22352 0.50823 0.25603 0.50772 0.25142 0.51144 0.25316 0.49847 0.16435 0.50563 0.18604 0.51704 0.25216 0.51624 0.25222 0.50755 0.26620 0.50778 0.26242 0.51043 0.24257 0.51136 0.26242 0.50786 0.26249 0.50845 0.26494 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 48 49 Cl Cl O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.061862 -0.054636 -0.273073 -0.206702 -0.482248 0.283247 -0.366745 -0.410550 0.347494 -0.486094 0.270123 -0.407047 -0.395653 -0.584888 -0.587603 -0.838906 0.117497 0.320211 0.276269 -0.339365 0.468683 -0.534180 -0.439502 -0.854854 -0.814860 0.265156 0.241336 0.254479 0.263586 0.273611 0.231567 0.213025 0.270069 0.285055 0.288506 0.263467 0.235746 0.240856 0.235400 0.337183 0.308338 0.230801 0.231533 0.226251 0.229796 0.246997 0.226222 0.229647 0.226616 0.00000 -5.17480699e-01 2.00574975e+00 5.54532770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3153 5.0981 1.4095 5.4504 -153.2974 -159.5957 -177.3662 3.8798 -4.0290 0.9802 10.1224 3.8241 -13.9464 3.8798 -4.0290 0.9802 -429.9665 115.9126 73.0011 -111.5124 88.0954 -37.4177 -122.3622 65.2959 49.0885 -13.8876 -17657.1658 -2666.7589 -2378.7788 824.8992 -773.7883 629.5161 -602.5505 -463.8467 -657.3027 -3362.7743 -3737.9021 -892.0556 -107.5546 -54.3513 324.9056 0 -1879.9489149 2.948E-9 7.095E-6 7.5257313,2.8431126,-10.3688439,2.8845398,-2.9954673,0.7287401 C01 [X(C20H24Cl2N2O1)] -0.5174807 2.0057498 0.5545328 @ 0.000010506 -0.000007213 0.000004626 -0.000000096 0.000008374 0.000001686 -0.000008583 -0.000004573 -0.000005331 0.000008656 0.000028834 -0.000021399 0.000008918 0.000003731 0.000001604 -0.000007443 -0.000006452 0.000009183 -0.000015187 -0.000008070 -0.000001996 -0.000002075 -0.000012586 0.000008079 0.000009923 0.000006235 0.000005524 0.000019550 -0.000000620 -0.000007205 -0.000021778 -0.000001541 0.000008967 0.000002748 -0.000012785 0.000010742 0.000005676 0.000001031 0.000006977 -0.000009072 -0.000002781 -0.000009871 -0.000002500 -0.000004318 -0.000014529 -0.000008628 -0.000008960 -0.000016703 0.000011686 0.000002216 -0.000001002 -0.000004905 -0.000002207 0.000010000 0.000010264 0.000002219 0.000004811 -0.000001001 0.000002659 -0.000007433 -0.000002956 0.000007704 0.000002519 -0.000008847 -0.000000326 0.000005341 0.000005362 -0.000003341 -0.000014998 0.000000475 -0.000006847 0.000005142 0.000004995 0.000005536 0.000007587 -0.000000782 -0.000003739 0.000001756 0.000005875 0.000001789 0.000000014 0.000001465 0.000007893 0.000001500 -0.000000207 0.000001872 -0.000001677 -0.000004595 -0.000003316 -0.000004158 0.000001233 -0.000001727 0.000002342 -0.000001860 -0.000002584 0.000000943 -0.000002479 -0.000005662 -0.000004907 0.000002313 -0.000006197 0.000000155 -0.000004803 0.000005563 0.000000097 -0.000001090 -0.000000013 -0.000006198 -0.000000706 -0.000006187 0.000016264 0.000004841 -0.000000572 0.000009202 0.000005253 0.000000403 0.000000980 -0.000004821 0.000002048 -0.000005347 0.000002672 0.000003155 -0.000003619 -0.000000307 0.000000410 0.000003635 -0.000000866 0.000003221 -0.000002608 0.000002348 0.000000458 0.000004649 -0.000001757 0.000006028 0.000001937 0.000000174 0.000002608 0.000007795 -0.000004111 0.000000279 0.000001477 -0.000000253 -0.000001063 -0.000010806 -0.000003228 0.000009412 -0.000005744 355.13279999999975 AuxInfo=1/0/N:25,16,24,23,12,13,20,14,15,7,8,22,10,21,9,19,11,18,6,17,1,2,5,4,3/E:(8,9)(10,11)(21,22)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:49ClClO1NNC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;s10;s9;s11s12;s1s7;s2s8;s9;s3s5s11;s5;s18;s18;;s19s21;s20s21;s19;s21;s7;s7;s8;s8;s10;s12;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000255013 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H24Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.13279999999975 0 1 AuxInfo=1/0/N:25,16,24,23,12,13,20,14,15,7,8,22,10,21,9,19,11,18,6,17,1,2,5,4,3/E:(8,9)(10,11)(21,22)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:49ClClO1NNC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;s10;s9;s11s12;s1s7;s2s8;s9;s3s5s11;s5;s18;s18;;s19s21;s20s21;s19;s21;s7;s7;s8;s8;s10;s12;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3467.inp" -scrdir="/scratch/" chk=000255013-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 000255013 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000336 0.000058 0.109759 0.024188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562426e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2307.6521760202 314 720 314 100 100 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 49 49 49 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 0 0 355.13279999999975 AuxInfo=1/0/N:25,16,24,23,12,13,20,14,15,7,8,22,10,21,9,19,11,18,6,17,1,2,5,4,3/E:(8,9)(10,11)(21,22)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:49ClClO1NNC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;s10;s9;s11s12;s1s7;s2s8;s9;s3s5s11;s5;s18;s18;;s19s21;s20s21;s19;s21;s7;s7;s8;s8;s10;s12;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.733230 0.000000 7.928748 5.795211 0.000000 4.163952 4.177739 5.083329 0.000000 9.097216 7.732338 2.352054 6.141913 0.000000 4.841168 5.085222 4.241772 1.429862 4.911839 0.000000 2.804554 4.839200 6.239262 1.478864 7.333684 2.537682 0.000000 5.085018 2.797300 5.055447 1.478517 6.435852 2.518637 2.516315 0.000000 5.107141 6.469403 5.103473 2.507976 5.171417 1.438173 3.146060 3.782084 0.000000 5.796696 4.942306 2.829992 2.461448 3.696370 1.420132 3.690432 2.948660 2.456927 0.000000 6.789830 6.191708 2.427087 3.772525 2.449803 2.482010 4.910776 4.332734 2.866152 1.411103 0.000000 6.173177 7.451587 4.849203 3.776694 4.331737 2.449171 4.487808 4.920864 1.417524 2.785672 2.437338 0.000000 6.938028 7.361860 3.710287 4.288325 2.938904 2.859146 5.229705 5.166993 2.481057 2.436244 1.418256 1.408967 0.000000 1.892996 5.364571 6.100991 2.502213 7.327588 3.097467 1.541210 3.483278 3.677040 3.937278 5.007655 4.762183 5.343295 0.000000 5.090290 1.891640 4.905325 2.541062 6.739437 3.459944 3.162390 1.544141 4.847128 3.492843 4.844484 5.870547 5.896295 3.547218 0.000000 4.870736 7.152013 6.601612 3.028849 6.632362 2.600490 3.131122 4.360595 1.517533 3.873121 4.377584 2.524160 3.842583 3.902740 5.567875 0.000000 7.905824 6.454776 1.272173 4.940920 1.393793 3.822817 6.125513 5.182645 4.373230 2.485740 1.510047 3.857748 2.591633 6.091586 5.382348 5.885169 0.000000 10.353171 8.575076 2.998627 7.451178 1.425506 6.280788 8.655744 7.613177 6.595607 4.997793 3.835093 5.733006 4.332814 8.583348 7.767190 8.057558 2.544437 0.000000 11.463232 9.896533 4.407401 8.559170 2.442252 7.305997 9.760601 8.802105 7.405635 6.128976 4.853840 6.365347 5.014883 9.732508 9.082532 8.787420 3.783983 1.432313 0.000000 10.679301 8.359178 2.908681 7.877303 2.494456 6.866839 9.068741 7.849237 7.418239 5.482125 4.555947 6.729189 5.341630 8.899413 7.739803 8.922679 3.068534 1.418154 2.468081 0.000000 13.007072 10.710736 5.355742 10.198495 4.282440 9.095601 11.409634 10.206455 9.452945 7.763959 6.674356 8.554099 7.154172 11.255442 10.176680 10.911580 5.294817 2.857701 2.482012 2.466765 0.000000 12.715193 10.853918 5.375331 9.845890 3.728824 8.634328 11.057553 9.998822 8.795966 7.401521 6.175819 7.769204 6.409090 10.980916 10.170434 10.191214 4.978602 2.443061 1.411145 2.812778 1.419194 0.000000 12.028108 9.503137 4.264374 9.273352 3.770726 8.276402 10.465761 9.190077 8.809763 6.889589 5.953784 8.068359 6.667741 10.265835 9.017471 10.308887 4.475665 2.447525 2.834875 1.410625 1.414986 2.424362 0.000000 11.464954 10.446233 5.188105 8.571689 2.877724 7.228135 9.732376 8.988417 7.042313 6.259348 4.903357 5.850571 4.651467 9.802451 9.496909 8.285460 4.250069 2.573642 1.520917 3.869918 3.867076 2.543922 4.355660 0.000000 14.453399 11.973164 6.771269 11.682142 5.801048 10.602213 12.894207 11.637529 10.971685 9.258530 8.189497 10.061108 8.662869 12.712343 11.544865 12.428686 6.794525 4.376526 3.867966 3.863547 1.518867 2.555423 2.561100 5.095739 0.000000 2.888994 5.819535 6.942957 2.151887 7.749355 2.892141 1.102095 3.341878 2.984800 4.236570 5.299977 4.341931 5.335996 2.160024 4.211510 2.459223 6.652736 9.126522 10.126702 9.678772 11.940419 11.471194 11.087494 9.936084 13.445202 0.000000 2.996239 4.405029 6.889189 2.102027 8.164639 3.426802 1.104303 2.519081 4.151549 4.472001 5.787262 5.522507 6.225730 2.175338 2.994847 4.023468 6.908692 9.447313 10.599495 9.767370 12.149787 11.867368 11.146654 10.635481 13.614756 1.769371 0.000000 5.263072 2.894212 6.127542 2.113318 7.443487 3.342147 2.729586 1.107510 4.403503 3.978085 5.335243 5.651399 6.059645 3.947120 2.162314 4.651298 6.231922 8.625895 9.779233 8.879358 11.207762 10.981260 10.206071 9.907699 12.630332 3.394998 2.346958 0.000000 6.079950 2.968152 4.561234 2.110671 5.803368 2.604552 3.434088 1.102900 3.839086 2.679463 3.920886 4.777185 4.838992 4.383878 2.174970 4.601455 4.640627 6.932523 8.080298 7.194805 9.478742 9.253985 8.509930 8.275630 10.896559 4.130843 3.568247 1.777854 0.000000 6.024083 4.096564 2.427768 2.707791 3.944486 2.195880 3.949560 2.674437 3.461895 1.093910 2.134586 3.878318 3.405227 4.132262 2.815705 4.784775 2.598429 5.064394 6.332420 5.271023 7.662915 7.493792 6.642441 6.699096 9.110223 4.710011 4.529479 3.766470 2.359436 0.000000 6.647284 8.485388 5.821998 4.662615 5.003933 3.437753 5.192971 5.878642 2.162224 3.882390 3.429140 1.096750 2.166608 5.458293 6.890601 2.686303 4.751672 6.343961 6.778527 7.453791 9.084673 8.174950 8.736515 6.044708 10.564944 4.843802 6.235645 6.519287 5.762070 4.975016 0.000000 7.830985 8.352035 4.090331 5.382958 2.704005 3.953730 6.284372 6.244746 3.457402 3.444448 2.204140 2.164118 1.096536 6.307333 6.926050 4.687418 2.870308 3.944786 4.369164 5.114845 6.633557 5.753727 6.333179 3.822172 8.108435 6.343657 7.299381 7.144067 5.867474 4.323342 2.475121 0.000000 2.435062 4.761833 5.783823 2.848776 7.315843 3.510624 2.218636 3.422702 4.384261 4.018635 5.142231 5.388217 5.727509 1.099925 3.005939 4.839603 6.001683 8.471369 9.712631 8.612265 11.022857 10.886702 9.938192 9.952087 12.438074 3.098585 2.526737 3.972244 4.333698 3.928938 6.196867 6.683192 0.000000 2.431892 6.047731 5.701890 2.800963 6.692012 2.854078 2.206182 3.996040 3.174867 3.602706 4.426643 4.031223 4.590214 1.100042 4.164105 3.572385 5.548867 7.957720 9.039402 8.363702 10.642446 10.300432 9.726250 9.046494 12.105197 2.548909 3.106572 4.626385 4.713748 3.997976 4.672947 5.472341 1.806387 0.000000 5.388781 2.433254 3.970275 2.907860 5.964927 3.407600 3.661692 2.224226 4.829733 3.044093 4.258681 5.641025 5.436736 3.710456 1.099573 5.796469 4.585772 6.914228 8.273034 6.797533 9.253524 9.312342 8.058531 8.794536 10.605430 4.714412 3.757716 3.105696 2.539303 2.178684 6.705677 6.394872 3.049194 4.092675 0.000000 4.350378 2.422760 5.710890 2.855523 7.567243 3.953719 2.926308 2.214761 5.234151 4.208929 5.566961 6.349356 6.511875 3.087599 1.100672 5.770670 6.187705 8.617426 9.942521 8.577536 11.036000 11.040217 9.854794 10.338973 12.402342 4.002984 2.545246 2.538381 3.110033 3.651800 7.312653 7.549871 2.417601 3.905250 1.809445 0.000000 4.032943 7.447543 7.097703 3.307056 7.282311 3.102787 2.913050 4.732106 2.199702 4.407906 4.976080 3.162446 4.460056 3.411220 5.757563 1.107998 6.465555 8.698913 9.472973 9.504912 11.544985 10.866133 10.896064 9.012936 13.060062 2.070638 3.814157 4.992301 5.186912 5.255895 3.247618 5.273228 4.458290 3.064015 6.000936 5.756125 0.000000 5.021461 6.695391 6.957187 2.809486 7.152465 2.809484 2.935734 3.930829 2.175286 4.150005 4.872316 3.351607 4.552868 4.082071 5.282592 1.105267 6.337572 8.567404 9.341748 9.374876 11.413468 10.734774 10.766014 8.885737 12.927596 2.238816 3.592668 3.985749 4.187065 4.919542 3.619490 5.466398 4.968166 4.042074 5.699961 5.494224 1.785532 0.000000 5.792410 8.141373 7.174019 4.073412 6.850710 3.472042 4.228660 5.345999 2.161816 4.585980 4.816229 2.608374 3.996883 4.943867 6.604320 1.103299 6.306765 8.256361 8.820886 9.254282 11.074961 10.231861 10.604016 8.137497 12.578681 3.490890 5.095349 5.614468 5.458550 5.578562 2.332052 4.648523 5.896710 4.510502 6.793975 6.857041 1.776644 1.786963 0.000000 9.182402 8.244893 3.220318 6.213919 1.020996 4.885711 7.380802 6.658195 4.870055 3.873359 2.516727 3.846435 2.507859 7.465727 7.164831 6.242334 2.054058 2.077946 2.545640 3.373278 4.786050 3.950254 4.525215 2.389580 6.277601 7.655925 8.269275 7.611392 6.022835 4.360839 4.355836 2.033814 7.601612 6.771880 6.492176 7.977647 6.947129 6.809857 6.308199 0.000000 9.983122 7.444514 2.178083 7.253040 2.727007 6.373904 8.413783 7.129185 7.102378 4.959534 4.261790 6.597489 5.272200 8.201031 6.866661 8.616726 2.764187 2.168653 3.450851 1.091080 3.457700 3.903789 2.184733 4.739981 4.744467 9.111756 9.046881 8.168337 6.536600 4.575062 7.433994 5.254284 7.816793 7.749073 5.886562 7.678816 9.144811 9.016765 9.070595 3.729889 0.000000 13.582406 11.864937 6.414417 10.714022 4.601157 9.459329 11.921189 10.917456 9.503189 8.287442 7.012594 8.394755 7.086046 11.872650 11.166048 10.841213 5.920423 3.434284 2.161453 3.910720 2.175248 1.097950 3.420723 2.723844 2.751853 12.271767 12.758882 11.879178 10.153854 8.455013 8.686002 6.329094 11.835040 11.155089 10.334009 12.041207 11.536879 11.406776 10.785502 4.638264 5.001711 0.000000 12.404193 9.563354 4.682081 9.748653 4.654623 8.859616 10.914978 9.553482 9.516826 7.447586 6.651766 8.876248 7.492242 10.658503 9.217699 11.028993 5.144479 3.434570 3.931379 2.164725 2.175580 3.423333 1.096548 5.452198 2.771129 11.614638 11.528993 10.561952 8.905491 7.060053 9.605366 7.243488 10.226126 10.183131 8.228713 10.026518 11.577910 11.449783 11.400941 5.490814 2.504787 4.333656 0.000000 10.858096 10.496659 5.192677 8.268153 2.892783 6.873596 9.313997 8.851412 6.551926 6.005762 4.601323 5.267705 4.122380 9.285233 9.371535 7.757190 4.153985 2.922613 2.195239 4.255926 4.526968 3.282150 4.887617 1.109382 5.782722 9.457492 10.277617 9.789600 8.248015 6.563094 5.361433 3.152088 9.495929 8.450301 8.669602 10.131736 8.399003 8.464263 7.574398 2.260821 5.014719 3.488292 5.963687 0.000000 11.238992 9.996329 5.157606 8.088769 2.884176 6.776168 9.308913 8.461275 6.566793 5.888408 4.611726 5.440078 4.341307 9.547540 9.105647 7.749041 4.141703 2.917987 2.196118 4.253613 4.534376 3.289907 4.891149 1.109125 5.790679 9.473649 10.177229 9.311845 7.685423 6.368297 5.642131 3.640402 9.749128 8.857491 8.500861 9.990978 8.570039 8.256344 7.568864 2.223492 5.007806 3.499597 5.967435 1.792389 0.000000 12.504603 11.505644 6.246464 9.636300 3.964449 8.284800 10.790418 10.058410 8.028491 7.349150 5.992547 6.793501 5.661326 10.868049 10.588829 9.210453 5.345174 3.481615 2.169741 4.637768 4.046428 2.627710 4.844590 1.102320 5.019719 10.956037 11.701720 10.958844 9.324678 7.796153 6.878500 4.773068 11.037694 10.090855 9.889920 11.438090 9.945468 9.818879 8.979918 3.483774 5.600971 2.339636 5.921339 1.776170 1.775555 0.000000 14.621389 11.903788 6.911048 11.937269 6.301881 10.939903 13.128855 11.805921 11.428150 9.556680 8.589586 10.605672 9.198081 12.889073 11.573351 12.915262 7.130293 4.892135 4.658262 4.076636 2.177980 3.471080 2.668398 6.002129 1.103485 13.753317 13.797701 12.802715 11.096066 9.292534 11.184959 8.729353 12.523840 12.332245 10.602684 12.404801 13.509738 13.388821 13.147377 6.908008 4.768811 3.820124 2.418167 6.642937 6.672124 6.032338 0.000000 15.126245 12.350528 7.349455 12.142231 6.281723 11.070587 13.416080 12.038636 11.424678 9.743570 8.685025 10.517130 9.141242 13.344949 12.022351 12.854014 7.323252 4.885842 4.243163 4.490677 2.181688 2.912677 3.267005 5.330422 1.106912 13.947361 14.114772 12.987138 11.226237 9.601297 11.002261 8.590226 13.097070 12.766987 11.133007 12.932629 13.554088 13.298245 12.963812 6.681009 5.386589 2.871445 3.495677 6.161022 5.892805 5.129572 1.783589 0.000000 14.878425 12.815961 7.416471 12.284463 6.284690 11.143110 13.444102 12.347441 11.412575 9.834046 8.687106 10.413880 9.027420 13.191239 12.273659 12.849826 7.348795 4.891257 4.204942 4.535780 2.182512 2.853893 3.323374 5.263356 1.106325 13.951124 14.217496 13.363525 11.645647 9.764838 10.833859 8.370877 12.953703 12.514837 11.315860 13.093706 13.442601 13.421878 12.945824 6.671925 5.452683 2.759304 3.586500 5.832858 6.094953 5.037265 1.784698 1.779749 0.000000 C20H24Cl2N2O 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 0 0 355.13279999999975 AuxInfo=1/0/N:25,16,24,23,12,13,20,14,15,7,8,22,10,21,9,19,11,18,6,17,1,2,5,4,3/E:(8,9)(10,11)(21,22)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:49ClClO1NNC3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;s10;s9;s11s12;s1s7;s2s8;s9;s3s5s11;s5;s18;s18;;s19s21;s20s21;s19;s21;s7;s7;s8;s8;s10;s12;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2857772 0.0701753 0.0616898 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= 21321 NPrTT= 105706 LenC2= 16482 LenP2D= 49442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.64D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 285 285 285 285 285 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1879.51328671654 -1879.48982993844 0.023456778107 -1879.74511861530 -0.255288676864 -1879.10952298363 0.635595631672 -1879.89574718725 -0.786224203624 -1879.94264552671 -0.046898339462 -1879.94848368088 -0.005838154162 -1879.94881452101 -0.000330840138 -1879.94887734330 -0.000062822282 -1879.94891417926 -0.000036835966 -1879.94892037740 -0.000006198135 -1879.94891430272 0.000006074672 -1879.94892290494 -0.000008602216 -1879.94892318365 -0.000000278715 -1879.94892319089 -0.000000007238 -1879.94892319108 -0.000000000190 -1879.94892319113 -0.000000000048 -1879.94892319113 -0.000000000001 -1879.94892319 18 1.872425672795e+03 -9.033083188772e+03 2.973056416766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 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= 650000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 8.33D+02 1.44D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.75D+02 2.51D+00. 147 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 5.17D-01 4.67D-02. 147 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 2.82D-04 1.18D-03. 96 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 3.67D-08 1.44D-05. 7 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 5.05D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 2.83D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 693 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.941 16.020 270.824 8.143 19.643 159.267 658.054 3.151 526.150 12.834 55.174 264.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7132.900S 2018-02-13T19:40:07.000+01:00 -100.69366 -100.69067 -18.73839 -14.04449 -14.03515 -10.00920 -9.96375 -9.96229 -9.96058 -9.95450 -9.95333 -9.94930 -9.93189 -9.92934 -9.92123 -9.91975 -9.91916 -9.91326 -9.90996 -9.90895 -9.90680 -9.90067 -9.89741 -9.89431 -9.88997 -9.17226 -9.16926 -6.99792 -6.99503 -6.98450 -6.98424 -6.98145 -6.98116 -0.95142 -0.88132 -0.86565 -0.79309 -0.77905 -0.77534 -0.76944 -0.72486 -0.71048 -0.69967 -0.69004 -0.68752 -0.65459 -0.64146 -0.62958 -0.61995 -0.58304 -0.58110 -0.57540 -0.55239 -0.54541 -0.52586 -0.51207 -0.49773 -0.48032 -0.45837 -0.45246 -0.43695 -0.43147 -0.42397 -0.42050 -0.41034 -0.40621 -0.40053 -0.39568 -0.38821 -0.38565 -0.37846 -0.37793 -0.37447 -0.36965 -0.36822 -0.36755 -0.36100 -0.35561 -0.35465 -0.35373 -0.34875 -0.33439 -0.33314 -0.33049 -0.32395 -0.31520 -0.30811 -0.30703 -0.29617 -0.26827 -0.26299 -0.26145 -0.25878 -0.25557 -0.25383 -0.23293 -0.21840 -0.20726 -0.19033 -0.18597 -0.08024 -0.05103 -0.03994 -0.03282 -0.02727 -0.02635 0.01241 0.03893 0.05737 0.06765 0.07390 0.08286 0.09096 0.09118 0.09760 0.10106 0.10311 0.10813 0.10907 0.11232 0.12760 0.12843 0.13180 0.13620 0.13794 0.14269 0.14731 0.14888 0.15103 0.15368 0.15879 0.16055 0.16798 0.16917 0.17360 0.18004 0.18357 0.18551 0.19326 0.20132 0.20294 0.20870 0.21581 0.21824 0.23100 0.23564 0.23961 0.24065 0.24362 0.25569 0.25819 0.25919 0.26296 0.26722 0.27074 0.27245 0.28828 0.29378 0.29683 0.30434 0.30666 0.31239 0.31809 0.31949 0.32542 0.33577 0.33830 0.34163 0.34776 0.35281 0.36146 0.36347 0.36850 0.37141 0.37515 0.37756 0.38337 0.38544 0.38715 0.39057 0.39454 0.39674 0.40262 0.40423 0.40741 0.41935 0.42454 0.43399 0.43972 0.44326 0.44765 0.45955 0.46560 0.46966 0.47259 0.48487 0.48710 0.50161 0.51443 0.52065 0.52846 0.53571 0.54371 0.55223 0.56659 0.57541 0.60584 0.61023 0.61472 0.62239 0.63323 0.63623 0.63919 0.65896 0.66475 0.68661 0.70034 0.70782 0.71058 0.71680 0.72396 0.73688 0.75099 0.76349 0.77363 0.78080 0.78717 0.81047 0.83306 0.85498 0.86025 0.86501 0.87958 0.88554 0.89249 0.90050 0.91798 0.93782 0.93932 0.95686 0.96119 0.96393 0.97415 0.98021 0.99024 1.01609 1.01690 1.03772 1.04620 1.04950 1.06048 1.06870 1.07249 1.07441 1.09315 1.10015 1.10676 1.11051 1.12045 1.12308 1.13648 1.14262 1.15480 1.17340 1.20240 1.20826 1.22720 1.24231 1.26591 1.28207 1.28530 1.32702 1.33198 1.36893 1.38644 1.42213 1.43043 1.44659 1.48516 1.56103 1.73206 5.89971 5.90097 5.90398 5.90570 5.92039 5.92352 8.65999 8.68558 22.29041 22.33483 22.48102 22.48531 22.52356 22.55247 22.56121 22.58645 22.59222 22.60923 22.61827 22.62759 22.63697 22.64310 22.67435 22.68414 22.72360 22.72536 22.79659 22.80074 31.51239 31.55358 41.56526 217.53349 217.56383 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 48 49 Cl Cl O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.061815 -0.054662 -0.273128 -0.206394 -0.482146 0.282724 -0.366866 -0.410393 0.347419 -0.485843 0.270079 -0.406997 -0.395594 -0.584916 -0.587559 -0.838893 0.117543 0.320067 0.276257 -0.339155 0.468501 -0.534118 -0.439385 -0.854819 -0.814829 0.265205 0.241323 0.254429 0.263543 0.273526 0.231566 0.212997 0.270080 0.285077 0.288482 0.263432 0.235770 0.240877 0.235410 0.337154 0.308218 0.230791 0.231494 0.226254 0.229794 0.246996 0.226232 0.229659 0.226616 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O N N C C C C C C C C C C C C C C C C C C C C -0.061815 -0.054662 -0.273128 -0.206394 -0.144993 0.282724 0.139662 0.107579 0.347419 -0.212317 0.270079 -0.175431 -0.182597 -0.029759 -0.035645 -0.126836 0.117543 0.320067 0.276257 -0.030937 0.468501 -0.303327 -0.207891 -0.151775 -0.132323 0.00000 6.15462708e-01 -1.87186795e+00 -8.46150190e-01 4.20940761e+02 1.60204226e+01 2.70824430e+02 8.14329021e+00 1.96431111e+01 1.59267201e+02 -6.1144 -4.9697 0.0008 0.0014 0.0017 2.4911 9.7800 15.9827 26.3517 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4118 15.8134 26.1370 28.1728 32.3217 39.4993 54.1926 58.6232 74.5093 89.9899 102.6998 112.0926 137.2670 165.1495 179.5829 184.9886 188.6802 200.8605 207.5886 212.3973 235.0172 266.1708 279.2703 285.5528 297.1990 314.7322 353.1083 365.5559 375.2151 385.8830 420.9895 443.3219 450.6617 458.5596 490.0452 534.5747 546.1127 557.8304 572.3437 592.8023 626.6882 632.7775 677.4326 681.0408 708.6648 712.6202 730.9974 732.0567 736.6585 770.9076 775.6660 781.2931 811.3925 837.8860 846.1223 886.3646 889.3016 915.6666 929.4617 938.8026 971.5239 975.9639 984.5041 997.1552 999.4222 1016.2537 1024.4077 1036.7624 1041.5623 1044.3626 1048.4820 1050.2381 1088.3437 1115.7956 1124.8936 1144.2965 1167.5513 1170.7409 1204.0168 1224.5029 1231.2292 1233.8181 1252.8347 1260.4124 1272.6355 1282.7312 1289.6196 1296.2915 1306.0783 1341.6398 1354.2387 1362.1314 1370.5744 1379.2265 1394.8563 1396.3845 1397.7010 1412.7995 1415.6994 1452.9218 1456.1910 1457.1547 1467.0820 1470.8289 1472.9381 1475.9352 1479.8966 1481.9841 1495.7542 1498.2299 1501.9331 1515.7886 1559.8786 1593.1583 1603.5983 1615.2755 1627.8698 2951.4077 2967.0778 2973.4611 2992.5334 3019.4990 3024.2921 3047.7598 3049.8593 3053.5313 3060.1862 3076.3334 3079.9840 3083.3574 3085.7137 3086.0472 3111.4399 3113.2646 3131.1526 3137.1528 3140.4414 3144.9387 3163.7951 3193.2441 3546.7850 4.7283 6.1779 1.5072 2.9828 4.0579 13.5866 4.9928 5.5424 4.9669 2.6311 3.6063 2.6492 3.2404 3.7524 1.8282 3.8432 3.9091 5.1651 5.3978 1.5729 4.1095 2.1809 1.4683 2.7659 4.1437 4.2148 3.0836 3.8063 4.4261 5.2480 4.5040 2.9978 3.0950 3.1420 4.8210 4.5350 4.8292 2.7411 4.0566 5.1664 5.2371 1.3170 6.5891 6.0084 4.5970 5.0840 2.5913 4.0492 3.5956 1.7338 1.8926 1.2209 1.6193 4.7913 1.3285 1.3004 5.2825 1.5551 3.3882 1.3623 2.3768 1.5060 1.3296 1.6037 1.5852 1.4839 2.8849 4.5253 1.5123 1.5342 1.5606 1.7063 3.0730 1.6266 1.8624 1.8801 1.5520 1.4746 1.7047 2.4820 1.7459 2.4403 1.2160 1.1769 1.4990 1.7857 1.9038 1.4209 1.4749 1.4098 1.2689 1.9039 4.7469 3.8479 1.2777 1.2996 1.2540 2.6926 3.2282 1.5348 1.1819 1.0915 1.1088 1.0478 1.1075 1.1095 1.0863 1.0467 1.6049 1.2547 2.0019 2.2975 5.9086 8.1585 3.7527 6.3028 6.4389 1.0400 1.0399 1.0375 1.0656 1.0978 1.0601 1.0936 1.0975 1.0576 1.0565 1.1003 1.1002 1.0984 1.0991 1.0946 1.0911 1.0866 1.0911 1.0966 1.1119 1.1118 1.0899 1.0942 1.0751 0.0002 0.0009 0.0006 0.0014 0.0025 0.0125 0.0086 0.0112 0.0162 0.0126 0.0224 0.0196 0.0360 0.0603 0.0347 0.0775 0.0820 0.1228 0.1370 0.0418 0.1337 0.0910 0.0675 0.1329 0.2156 0.2460 0.2265 0.2997 0.3671 0.4604 0.4703 0.3471 0.3704 0.3893 0.6821 0.7636 0.8486 0.5026 0.7829 1.0697 1.2118 0.3107 1.7816 1.6419 1.3602 1.5212 0.8158 1.2785 1.1496 0.6071 0.6709 0.4391 0.6281 1.9819 0.5604 0.6019 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