Gaussian 09 GINC-KIMIK2028 CBGUSER 000229748 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 347.11079999999976 0 1 AuxInfo=1/0/N:17,18,19,20,13,15,14,16,23,24,9,10,7,8,11,12,21,22,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:50ClClO1O1NNCCCCC3C3C3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s11;s12s13;s11;s12s15;s7;s7;s8;s8;s3s5;s4s6;s1s21;s2s22;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23226.inp" -scrdir="/scratch/" chk=000229748.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 000229748 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 24 24 23 24 21 22 7 9 21 8 10 22 17 18 25 19 20 26 11 27 28 12 29 30 13 15 14 16 14 31 32 16 33 34 35 36 37 38 39 40 41 42 43 44 45 46 23 24 47 48 49 50 1.7691 1.7691 1.2159 1.2159 1.5066 1.4813 1.4045 1.5066 1.4813 1.4045 1.5314 1.5303 1.1236 1.5314 1.5303 1.1236 1.5134 1.1193 1.1165 1.5134 1.1193 1.1165 1.401 1.4034 1.4034 1.401 1.3957 1.0981 1.0895 1.3957 1.0895 1.0982 1.1036 1.0998 1.094 1.1037 1.0944 1.0944 1.1036 1.0998 1.094 1.1037 1.0944 1.0944 1.5216 1.5216 1.1107 1.1081 1.1108 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 7 7 9 8 8 10 5 5 5 17 17 18 6 6 6 19 19 20 5 5 5 11 11 27 6 6 6 12 12 29 9 9 13 10 10 14 11 11 14 12 12 13 11 11 16 12 12 15 7 7 7 35 35 36 7 7 7 38 38 39 8 8 8 41 41 42 8 8 8 44 44 45 3 3 5 4 4 6 1 1 1 21 21 47 2 2 2 22 22 49 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 21 21 10 22 22 17 18 25 18 25 25 19 20 26 20 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 15 15 14 16 16 14 31 31 13 32 32 16 33 33 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 5 23 23 6 24 24 21 47 48 47 48 48 22 49 50 49 50 50 116.8646 120.4768 122.3581 116.8652 120.4776 122.3559 110.4659 109.7095 106.9256 111.6033 108.9679 109.0416 110.4674 109.7088 106.9248 111.6029 108.9683 109.0416 114.4117 108.9465 109.0101 108.2711 110.5844 105.1985 114.4125 108.9469 109.0093 108.273 110.5825 105.198 121.8145 118.8991 119.2616 118.8984 121.8155 119.2613 120.3883 119.9841 119.6271 120.3485 120.3333 119.3175 120.3483 120.3321 119.319 120.3888 119.9831 119.6276 110.9661 111.6856 111.3734 107.1404 107.2086 108.2548 111.049 112.0617 111.2453 106.9751 107.1578 108.117 110.9661 111.6848 111.374 107.1421 107.2061 108.2557 111.0497 112.0617 111.2458 106.9759 107.1561 108.1167 121.0095 122.726 116.255 121.0103 122.7261 116.2542 109.1081 108.3277 108.2474 111.2893 111.6991 108.0647 109.1081 108.3305 108.2471 111.2817 111.7057 108.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 9 21 21 21 7 7 7 21 21 21 7 7 9 9 10 10 10 22 22 22 8 8 8 22 22 22 8 8 10 10 5 5 5 18 18 18 25 25 25 5 5 5 17 17 17 25 25 25 6 6 6 20 20 20 26 26 26 6 6 6 19 19 19 26 26 26 5 5 27 27 28 28 6 6 29 29 30 30 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 31 31 11 11 33 33 3 3 3 5 5 5 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 7 7 7 7 7 7 9 9 9 9 9 9 21 21 21 21 8 8 8 8 8 8 10 10 10 10 10 10 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 17 18 25 17 18 25 11 27 28 11 27 28 3 23 3 23 19 20 26 19 20 26 12 29 30 12 29 30 4 24 4 24 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 13 15 13 15 13 15 14 16 14 16 14 16 14 31 14 31 16 33 16 33 13 32 13 32 15 34 15 34 12 32 12 32 12 34 12 34 1 47 48 1 47 48 2 49 50 2 49 50 -114.1093 122.4458 4.3293 59.7419 -63.7031 178.1805 103.8105 -17.5097 -131.805 -69.9156 168.7642 54.4689 3.0454 -178.044 176.5504 -4.5389 -114.1019 122.453 4.3374 59.741 -63.704 178.1804 103.8122 -17.5113 -131.8058 -69.9058 168.7708 54.4763 3.0435 -178.0412 176.5401 -4.5446 -65.4553 54.0185 175.1917 56.8857 176.3595 -62.4674 177.3602 -63.166 58.0072 63.3193 -56.2526 -177.4211 -59.4549 -179.0268 59.8047 -179.8863 60.5418 -60.6267 -65.4473 54.0281 175.2024 56.8936 176.369 -62.4567 177.3681 -63.1564 58.0178 63.3139 -56.2594 -177.4279 -59.4615 -179.0349 59.7966 -179.8931 60.5335 -60.635 -34.3269 147.5007 87.3642 -90.8082 -157.8702 23.9574 147.4959 -34.3308 -90.8105 87.3628 23.9546 -157.8721 -178.5043 1.7538 -0.3383 179.9198 178.0263 -1.6825 -0.1936 -179.9024 178.028 -1.6803 -0.1927 -179.901 -178.5061 1.7512 -0.3392 179.918 0.5332 -179.7555 -179.724 -0.0127 0.5341 -179.7222 -179.7541 -0.0105 1.3601 -118.1223 120.9976 -177.53 62.9875 -57.8926 1.4359 -118.0453 121.0772 -177.459 63.0597 -57.8177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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 50 50 50 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= 20910 NPrTT= 102958 LenC2= 17169 LenP2D= 51790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.79D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00157 0.00262 0.00324 0.00353 0.00366 0.00373 0.00532 0.00586 0.00691 0.00809 0.00982 0.01062 0.01180 0.01524 0.01588 0.01985 0.02080 0.02088 0.02106 0.02122 0.02161 0.02324 0.02478 0.02773 0.03797 0.03854 0.04161 0.04451 0.04658 0.04765 0.04994 0.05323 0.05523 0.05532 0.05560 0.05579 0.05700 0.05730 0.05747 0.05780 0.05994 0.06111 0.06366 0.06476 0.07041 0.07091 0.07213 0.07322 0.10355 0.10484 0.13540 0.13734 0.14697 0.15430 0.15773 0.15968 0.15985 0.15999 0.16000 0.16000 0.16001 0.16002 0.16008 0.16010 0.16038 0.16044 0.16051 0.16089 0.16104 0.16304 0.16373 0.16744 0.18464 0.18527 0.19989 0.20109 0.21983 0.22336 0.22460 0.22503 0.22944 0.22971 0.23716 0.24740 0.24900 0.25011 0.25070 0.25429 0.25579 0.26899 0.28347 0.28644 0.29041 0.29285 0.29492 0.29529 0.30138 0.30336 0.30744 0.31133 0.31221 0.31373 0.31420 0.31634 0.31695 0.31832 0.31903 0.32455 0.32624 0.32812 0.33008 0.33021 0.33278 0.33400 0.33588 0.33673 0.33707 0.33886 0.33929 0.34143 0.34201 0.34305 0.34321 0.34336 0.34372 0.34386 0.34722 0.34794 0.34867 0.35517 0.38863 0.39915 0.41553 0.41821 0.42546 0.45046 0.45705 0.46145 0.46894 0.47546 0.56286 0.87478 0.97231 RFO step: Lambda=-2.17810962D-08. 1 2 3 0.00172872 0.00000103 0.00000000 0.00000049 0.00000003 0.00000003 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 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.51650 3.51700 2.38876 2.38879 2.84828 2.79369 2.63012 2.84830 2.79348 2.63021 2.91931 2.92270 2.09348 2.91927 2.92272 2.09348 2.89430 2.09433 2.08773 2.89442 2.09430 2.08789 2.67617 2.67643 2.67671 2.67590 2.66661 2.07126 2.07381 2.66686 2.07378 2.07119 2.08046 2.08707 2.08903 2.08211 2.08961 2.08864 2.08045 2.08708 2.08902 2.08212 2.08962 2.08863 2.92806 2.92787 2.08020 2.08363 2.08003 2.08366 2.01886 2.09583 2.16372 2.01917 2.09601 2.16301 1.96456 1.93752 1.82049 1.96396 1.87641 1.89275 1.96458 1.93746 1.82052 1.96388 1.87637 1.89291 1.99926 1.89398 1.91326 1.90495 1.90530 1.84038 1.99985 1.89350 1.91337 1.90509 1.90541 1.83979 2.11795 2.09526 2.06944 2.09484 2.11830 2.06951 2.10398 2.08772 2.09129 2.10960 2.08860 2.08498 2.10967 2.08857 2.08494 2.10393 2.08752 2.09156 1.93441 1.93565 1.90655 1.90216 1.89787 1.88620 1.92575 1.94024 1.91643 1.89780 1.89606 1.88655 1.93446 1.93573 1.90650 1.90215 1.89787 1.88611 1.92558 1.94030 1.91652 1.89782 1.89607 1.88655 2.14240 2.12719 2.01358 2.14254 2.12706 2.01356 1.94423 1.84835 1.84575 1.96395 1.93832 1.91761 1.94392 1.84804 1.84569 1.96469 1.93786 1.91799 -2.19400 1.86988 -0.16517 1.04844 -1.17086 3.07727 1.33323 -0.79998 -2.80157 -1.91361 2.23637 0.23478 0.00155 3.13658 -3.03040 0.10462 -2.19885 1.86519 -0.17003 1.04581 -1.17333 3.07463 1.34172 -0.79172 -2.79241 -1.90737 2.24237 0.24169 0.00451 3.13939 -3.02510 0.10978 -1.14684 0.96842 3.04557 1.05833 -3.10960 -1.03246 3.14128 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-0.00062 -0.00062 -0.00057 -0.00067 0.00081 0.00086 0.00086 0.00082 0.00087 0.00087 0.00015 0.00005 0.00003 0.00002 0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00002 -0.00001 -0.00005 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00006 -0.00002 -0.00002 0.00002 -0.00002 -0.00013 0.00001 0.00005 -0.00009 -0.00005 0.00011 0.00001 0.00006 -0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00003 0.00001 -0.00005 0.00002 0.00005 -0.00014 0.00003 0.00006 0.00006 -0.00001 0.00000 -0.00012 0.00007 0.00006 0.00001 -0.00005 0.00005 -0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00006 0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00004 0.00000 -0.00005 0.00004 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 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-0.00008 -0.00004 -0.00005 -0.00001 0.00012 0.00022 0.00010 0.00020 -0.00006 -0.00009 -0.00017 -0.00021 -0.00004 -0.00014 -0.00010 -0.00020 -0.00189 -0.00184 -0.00205 -0.00180 -0.00175 -0.00196 0.00062 0.00062 0.00059 0.00044 0.00045 0.00041 3.51666 3.51705 2.38879 2.38881 2.84831 2.79370 2.63010 2.84833 2.79348 2.63018 2.91929 2.92269 2.09348 2.91926 2.92271 2.09348 2.89426 2.09435 2.08772 2.89437 2.09432 2.08787 2.67616 2.67644 2.67671 2.67589 2.66662 2.07127 2.07381 2.66687 2.07379 2.07121 2.08046 2.08706 2.08904 2.08211 2.08962 2.08864 2.08045 2.08708 2.08902 2.08213 2.08962 2.08864 2.92797 2.92781 2.08018 2.08361 2.08005 2.08364 2.01873 2.09584 2.16377 2.01908 2.09596 2.16312 1.96458 1.93758 1.82045 1.96396 1.87637 1.89275 1.96457 1.93743 1.82053 1.96383 1.87639 1.89296 1.99912 1.89401 1.91332 1.90501 1.90529 1.84038 1.99973 1.89357 1.91343 1.90510 1.90536 1.83984 2.11789 2.09528 2.06947 2.09482 2.11829 2.06953 2.10396 2.08767 2.09137 2.10960 2.08861 2.08498 2.10966 2.08858 2.08494 2.10391 2.08749 2.09161 1.93445 1.93564 1.90650 1.90219 1.89784 1.88621 1.92576 1.94026 1.91644 1.89779 1.89607 1.88651 1.93445 1.93574 1.90646 1.90219 1.89787 1.88612 1.92559 1.94031 1.91653 1.89781 1.89607 1.88653 2.14237 2.12709 2.01370 2.14249 2.12703 2.01364 1.94415 1.84826 1.84570 1.96414 1.93825 1.91770 1.94391 1.84805 1.84563 1.96465 1.93794 1.91799 -2.19453 1.86929 -0.16576 1.04857 -1.17079 3.07734 1.33277 -0.80044 -2.80208 -1.91476 2.23522 0.23358 0.00150 3.13643 -3.02973 0.10520 -2.19873 1.86540 -0.16988 1.04615 -1.17290 3.07500 1.34061 -0.79282 -2.79363 -1.90872 2.24104 0.24023 0.00396 3.13902 -3.02540 0.10965 -1.14688 0.96845 3.04557 1.05837 -3.10948 -1.03236 3.14130 -1.02656 1.05056 1.15243 -0.95458 -3.04131 -1.06727 3.10891 1.02218 -3.14063 1.03555 -1.05118 -1.14617 0.96922 3.04626 1.05876 -3.10903 -1.03199 -3.14130 -1.02591 1.05113 1.15212 -0.95482 -3.04166 -1.06734 3.10890 1.02206 -3.14080 1.03545 -1.05139 0.62429 -2.55308 2.75151 -0.42586 -1.52836 1.57746 -2.56692 0.61058 -0.43977 2.73772 1.56299 -1.54270 3.08980 -0.07237 -0.01653 3.10448 -3.09026 0.05419 0.01655 -3.12219 -3.09016 0.05448 0.01653 -3.12202 3.08969 -0.07235 -0.01651 3.10464 0.00002 3.13857 -3.12095 0.01760 0.00000 -3.12110 3.13875 0.01765 -0.24552 -2.31817 1.80686 2.90268 0.83002 -1.32813 -0.25552 -2.32810 1.79641 2.89254 0.81997 -1.33871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.007645 0.001729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.197339e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 24 24 23 24 21 22 7 9 21 8 10 22 17 18 25 19 20 26 11 27 28 12 29 30 13 15 14 16 14 31 32 16 33 34 35 36 37 38 39 40 41 42 43 44 45 46 23 24 47 48 49 50 1.8609 1.8611 1.2641 1.2641 1.5072 1.4784 1.3918 1.5073 1.4782 1.3918 1.5448 1.5466 1.1078 1.5448 1.5466 1.1078 1.5316 1.1083 1.1048 1.5317 1.1083 1.1049 1.4162 1.4163 1.4165 1.416 1.4111 1.0961 1.0974 1.4112 1.0974 1.096 1.1009 1.1044 1.1055 1.1018 1.1058 1.1053 1.1009 1.1044 1.1055 1.1018 1.1058 1.1053 1.5495 1.5494 1.1008 1.1026 1.1007 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 7 7 9 8 8 10 5 5 5 17 17 18 6 6 6 19 19 20 5 5 5 11 11 27 6 6 6 12 12 29 9 9 13 10 10 14 11 11 14 12 12 13 11 11 16 12 12 15 7 7 7 35 35 36 7 7 7 38 38 39 8 8 8 41 41 42 8 8 8 44 44 45 3 3 5 4 4 6 1 1 1 21 21 47 2 2 2 22 22 49 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 21 21 10 22 22 17 18 25 18 25 25 19 20 26 20 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 15 15 14 16 16 14 31 31 13 32 32 16 33 33 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 5 23 23 6 24 24 21 47 48 47 48 48 22 49 50 49 50 50 115.672 120.082 123.9717 115.6898 120.0926 123.9315 112.5612 111.0118 104.3062 112.5269 107.5102 108.4465 112.5621 111.0081 104.3082 112.5219 107.5082 108.4555 114.5489 108.5169 109.6217 109.1457 109.1656 105.4458 114.5828 108.4895 109.628 109.1539 109.1721 105.4124 121.3493 120.0494 118.5704 120.0253 121.3696 118.574 120.5494 119.6178 119.8223 120.8711 119.668 119.4607 120.8752 119.6661 119.4585 120.5461 119.6059 119.8375 110.8333 110.9044 109.237 108.9856 108.74 108.0715 110.3372 111.1678 109.8034 108.7361 108.6365 108.0912 110.8367 110.9092 109.2346 108.985 108.74 108.0662 110.3277 111.171 109.8083 108.7369 108.6369 108.0914 122.7507 121.8788 115.3694 122.7586 121.8716 115.3686 111.396 105.9028 105.7538 112.5258 111.0576 109.8708 111.3782 105.8846 105.7502 112.5683 111.0311 109.8925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 9 9 9 21 21 21 7 7 7 21 21 21 7 7 9 9 10 10 10 22 22 22 8 8 8 22 22 22 8 8 10 10 5 5 5 18 18 18 25 25 25 5 5 5 17 17 17 25 25 25 6 6 6 20 20 20 26 26 26 6 6 6 19 19 19 26 26 26 5 5 27 27 28 28 6 6 29 29 30 30 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 31 31 11 11 33 33 3 3 3 5 5 5 4 4 4 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 7 7 7 7 7 7 9 9 9 9 9 9 21 21 21 21 8 8 8 8 8 8 10 10 10 10 10 10 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 17 18 25 17 18 25 11 27 28 11 27 28 3 23 3 23 19 20 26 19 20 26 12 29 30 12 29 30 4 24 4 24 35 36 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-178.8877 -177.0484 3.124 0.9501 -178.8775 177.0189 -4.1584 -0.9515 177.8712 0.0044 179.8324 -178.8077 1.0202 0.0019 -178.8181 179.8425 1.0224 -13.9587 -132.7158 103.6431 166.414 47.6569 -75.9842 -14.6757 -133.426 102.8931 165.7052 46.9549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.11079999999976 AuxInfo=1/0/N:17,18,19,20,13,15,14,16,23,24,9,10,7,8,11,12,21,22,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:50ClClO1O1NNCCCCC3C3C3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s11;s12s13;s11;s12s15;s7;s7;s8;s8;s3s5;s4s6;s1s21;s2s22;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.129523 0.000000 2.833543 7.754870 0.000000 7.753730 2.833561 9.161108 0.000000 3.999754 7.809770 2.282729 8.509007 0.000000 7.808899 3.999720 8.509272 2.282741 7.473249 0.000000 5.205957 8.975406 2.807464 9.692271 1.506573 8.437322 0.000000 8.974721 5.205965 9.692553 2.807502 8.437375 1.506574 9.394163 0.000000 4.628701 7.548773 3.637105 7.761265 1.481268 6.619801 2.545742 7.397130 0.000000 7.547837 4.628636 7.761520 3.637092 6.619778 1.481268 7.397051 2.545750 5.838765 0.000000 4.869799 6.393591 4.309511 6.433217 2.517459 5.145826 3.515702 5.980926 1.513419 4.326200 0.000000 6.392799 4.870146 6.433460 4.309382 5.145810 2.517471 5.980859 3.515737 4.326199 1.513419 2.813449 0.000000 5.223131 6.108700 4.375980 6.386766 2.964438 4.897197 3.598189 5.926718 2.547290 3.802755 1.400983 2.428278 0.000000 5.978102 5.362189 5.516584 5.426608 4.332283 3.739709 4.955385 4.849670 3.825817 2.512493 2.426696 1.403361 1.395667 0.000000 5.361991 5.979052 5.426785 5.516367 3.739730 4.332320 4.849648 4.955461 2.512505 3.825823 1.403366 2.426696 2.419552 2.793037 0.000000 6.108252 5.223911 6.386988 4.375836 4.897198 2.964497 5.926665 3.598268 3.802752 2.547305 2.428270 1.400987 2.793386 2.419547 1.395656 0.000000 5.508930 8.730070 2.970897 9.684277 2.495664 8.363046 1.531398 9.457074 3.564414 7.204848 4.021935 5.944251 3.539586 4.692766 5.424957 6.239102 0.000000 5.519726 10.115175 2.977428 10.972378 2.483252 9.853656 1.530273 10.803780 3.620924 8.874626 4.844772 7.435356 5.081259 6.449214 6.091439 7.272062 2.532299 0.000000 8.729657 5.509455 9.684528 2.970939 8.363070 2.495691 9.457039 1.531401 7.204873 3.564383 5.944257 4.021911 6.239098 5.424927 4.692777 3.539596 9.750544 10.765089 0.000000 10.114303 5.519294 10.972624 2.977490 9.853679 2.483243 10.803768 1.530274 8.874684 3.620978 7.435407 4.844819 7.272113 6.091473 6.449269 5.081326 10.765114 12.227590 2.532297 0.000000 2.684690 7.216116 1.215948 8.319146 1.404513 7.613287 2.527616 8.709609 2.528591 6.910684 3.217861 5.511561 3.540464 4.737160 4.268163 5.307590 3.059421 3.078277 8.615534 10.044244 0.000000 7.215011 2.684685 8.319263 1.215946 7.613117 1.404519 8.709406 2.527632 6.910526 2.528570 5.511402 3.217764 5.307429 4.268019 4.737034 3.540388 8.615354 10.044086 3.059466 3.078291 7.494762 0.000000 1.769140 6.215595 2.407142 7.290569 2.485703 6.922103 3.894255 7.984930 2.874511 6.497521 3.207663 5.162732 3.787244 4.735923 3.799188 4.752249 4.450474 4.481132 7.728239 9.276692 1.521607 6.619101 0.000000 6.214187 1.769132 7.290591 2.407142 6.921796 2.485699 7.984596 3.894260 6.497227 2.874456 5.162442 3.207486 4.751948 3.798928 4.735692 3.787090 7.727920 9.276425 4.450501 4.481155 6.618980 1.521608 5.816438 0.000000 6.092265 9.413682 3.887903 9.823720 2.125496 8.383898 1.123553 9.204870 2.516756 7.287291 3.453992 5.883166 3.613107 4.930982 4.709553 5.780424 2.173955 2.173935 9.265351 10.647651 3.421071 8.826576 4.607537 8.263424 0.000000 9.413109 6.092244 9.824077 3.887932 8.384054 2.125485 9.204962 1.123552 7.287489 2.516759 5.883346 3.454086 5.780573 4.709642 4.931170 3.613273 9.265476 10.647745 2.173961 2.173935 8.826870 3.421074 8.263853 4.607518 8.894726 0.000000 5.697742 8.485090 4.406693 8.476463 2.126854 7.132531 2.567349 7.771197 1.119262 6.254680 2.145999 4.780435 3.034059 4.274259 3.023303 4.263829 3.711582 3.590734 7.594130 9.276406 3.425387 7.602469 3.959437 7.307257 2.058691 7.508877 0.000000 4.421134 7.649147 3.958334 7.780430 2.125620 6.884445 3.345383 7.566622 1.116534 6.317001 2.173774 4.824701 3.436392 4.583670 2.633035 4.017853 4.509174 4.090980 7.150999 9.049760 2.794454 7.070126 2.706975 6.751999 3.379569 7.549480 1.776133 0.000000 8.484234 5.697599 8.476720 4.406715 7.132538 2.126854 7.771141 2.567372 6.254721 1.119255 4.780478 2.146020 4.263879 3.023330 4.274295 3.034087 7.594141 9.276351 3.711538 3.590842 7.602643 3.425383 7.307567 3.959390 7.508701 2.058700 6.485895 6.782444 0.000000 7.647986 4.420728 7.780656 3.958365 6.884369 2.125615 7.566489 3.345392 6.316958 1.116541 4.824663 2.173756 4.017807 2.632979 4.583652 3.436396 7.150911 9.049662 4.509168 4.091041 7.070238 2.794459 6.752248 2.706951 7.549222 3.379544 6.782362 6.896712 1.776126 0.000000 5.260478 6.747168 3.868197 7.318087 2.669673 5.847903 2.921503 6.934172 2.768159 4.672604 2.169425 3.420479 1.098140 2.160816 3.417575 3.891508 2.538058 4.416490 7.318541 8.230792 3.272321 6.210191 3.927862 5.484126 3.058150 6.756461 3.159561 3.798210 5.092853 4.698517 0.000000 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0.000000 4.437067 8.727535 3.840768 8.096871 2.684491 5.892834 3.453128 6.203727 2.778658 4.728314 2.177414 3.448546 1.096063 2.175070 3.430456 3.913830 3.398638 4.911231 6.768871 7.408149 3.032760 7.011063 3.294013 7.105952 3.608220 5.364687 3.788667 3.186590 4.741761 5.146697 0.000000 6.573865 7.260254 6.278612 6.396492 5.028803 4.082135 5.502980 4.493771 4.741139 2.752083 3.444337 2.179325 2.172278 1.097411 3.908301 3.432220 5.192385 7.045068 5.521853 5.426751 5.528680 5.272304 5.621746 5.451679 5.301698 3.710480 5.565172 5.143429 2.422125 3.176698 2.495991 0.000000 7.275050 6.545169 6.392744 6.275173 4.076573 5.025380 4.476683 5.502124 2.752359 4.741392 2.179159 3.444249 3.432184 3.908289 1.097398 2.172364 5.501262 5.411361 5.194769 7.044038 5.272334 5.522809 5.462192 5.610550 3.687522 5.300453 2.417192 3.187401 5.563292 5.150168 4.341122 5.005614 0.000000 8.753525 4.421431 8.093962 3.834974 5.888843 2.677162 6.186705 3.442907 4.728687 2.778753 3.448620 2.177127 3.913800 3.430407 2.175327 1.096029 6.745298 7.391889 3.388554 4.901719 7.013246 3.026624 7.121328 3.290337 5.343061 3.597281 4.739284 5.153606 3.785207 3.197265 5.009401 4.341025 2.496320 0.000000 5.068893 11.898988 2.390164 10.738710 2.853297 8.646291 2.192784 8.393093 4.215641 7.819448 4.673036 6.549703 4.431208 5.480637 5.869581 6.698838 1.100932 2.837879 8.549222 9.522185 2.893221 9.879901 4.339772 10.331442 3.082302 7.406322 4.703962 4.934550 7.692292 8.517428 3.739492 5.696649 6.363717 7.668217 0.000000 5.638204 10.296061 3.509740 9.000702 2.776820 6.889913 2.196318 6.609020 3.658188 6.109892 3.530227 4.910919 3.096207 3.916722 4.582553 5.174379 1.104429 3.529873 6.841291 7.734684 3.374743 8.153524 4.584945 8.685999 2.492999 5.615033 4.212538 4.546226 5.968198 6.879120 2.656858 4.160226 5.244021 6.131532 1.795259 0.000000 6.654311 11.452395 3.943661 9.959331 3.479342 8.038431 2.175753 7.535429 4.504952 7.491441 4.718041 6.295607 4.669828 5.512228 5.586785 6.309491 1.105468 2.803446 7.458613 8.644971 4.132285 9.265843 5.601189 9.946478 2.477381 6.588624 4.688557 5.475185 7.400647 8.351969 4.347345 5.847534 5.984003 7.131195 1.793356 1.788655 0.000000 5.307586 12.597433 2.499215 11.736569 2.822520 9.893102 2.188724 9.751491 4.050123 9.200936 5.193329 7.745024 5.632958 6.930247 6.220391 7.417041 2.835196 1.101806 9.577314 11.076086 2.915560 10.941346 4.327302 11.283520 3.089006 8.926166 4.039796 4.596574 9.357663 9.836993 5.185869 7.469735 6.276646 8.255756 2.657875 3.850307 3.177828 0.000000 6.009040 11.597794 3.647608 10.868979 2.747372 9.258062 2.202251 9.185501 3.361023 8.732322 4.592256 7.241861 5.447543 6.719229 5.307074 6.607442 3.532860 1.105775 8.807058 10.612501 3.427609 10.153175 4.589354 10.469929 2.517120 8.514364 2.886515 3.946899 9.086226 9.351976 5.336864 7.478716 5.086047 7.293633 3.857111 4.375704 3.808345 1.794271 0.000000 6.839700 12.176876 4.011785 11.017581 3.468687 9.349496 2.184473 9.001423 4.372570 8.904358 5.238557 7.517428 5.809664 6.935290 5.964001 7.066538 2.807965 1.105258 8.603321 10.302954 4.156617 10.378886 5.602617 10.925186 2.502168 8.233074 4.060729 5.198283 9.091759 9.677096 5.621681 7.556963 5.914080 7.762182 3.175168 3.812732 2.586792 1.792731 1.789797 0.000000 11.932207 5.061262 10.748620 2.389055 8.658301 2.853137 8.397491 2.192805 7.833273 4.217027 6.562417 4.680025 6.715182 5.884106 5.486592 4.432812 8.548415 9.524575 1.100926 2.837968 9.894169 2.891921 10.353383 4.337792 7.410291 3.082293 7.707320 8.531603 4.701727 4.936257 7.687741 6.380376 5.698870 3.731023 9.586466 7.892102 8.492220 10.493050 9.609899 9.493277 0.000000 10.330614 5.625320 9.011754 3.508764 6.903899 2.777140 6.613232 2.196368 6.127406 3.662253 4.927956 3.540989 5.195651 4.601761 3.925619 3.100086 6.839390 7.736139 1.104437 3.529859 8.169791 3.373344 8.710847 4.582304 5.618378 2.492833 5.986449 6.898018 4.211861 4.552565 6.155725 5.264773 4.163692 2.647256 7.891489 6.245213 6.822261 8.703732 7.828316 7.739711 1.795253 0.000000 11.492219 6.647253 9.975913 3.943081 8.058567 3.479340 7.547935 2.175700 7.513533 4.506897 6.315665 4.728402 6.335259 5.609160 5.521545 4.672553 7.465606 8.654020 1.105463 2.803160 9.287413 4.131466 9.975306 5.599744 6.601750 2.477460 7.424951 8.373727 4.685433 5.476910 7.162122 6.009688 5.851474 4.337013 8.499160 6.831865 7.247675 9.593735 8.905490 8.486205 1.793345 1.788596 0.000000 12.632263 5.315687 11.743332 2.500896 9.901036 2.822219 9.752719 2.188620 9.208731 4.047389 7.751842 5.195587 7.427216 6.229418 6.931679 5.630988 9.573722 11.075678 2.835026 1.101813 10.952198 2.916873 11.302469 4.329245 8.927181 3.089026 9.366906 9.843108 4.035125 4.589900 8.268944 6.288493 7.468715 5.177295 10.490086 8.701344 9.584724 11.918750 11.337600 11.105342 2.657868 3.850247 3.177472 0.000000 11.634802 6.019116 10.874266 3.649665 9.264198 2.747452 9.184349 2.202306 8.737918 3.357142 7.246670 4.593119 6.615859 5.314840 6.718950 5.444288 8.800769 10.609604 3.532826 1.105779 10.162847 3.429760 10.488683 4.592623 8.512935 2.517288 9.093158 9.355372 2.880751 3.937762 7.305032 5.097442 7.476250 5.328093 9.604378 7.823268 8.893406 11.335185 10.999993 10.706630 3.857216 4.375770 3.808104 1.794289 0.000000 12.217768 6.844533 11.030105 4.013034 9.364097 3.468718 9.009117 2.184547 8.918895 4.370909 7.530234 5.244028 7.084885 5.980282 6.939420 5.808744 8.606227 10.307852 2.807862 1.105257 10.395987 4.157711 10.950222 5.604215 8.241096 2.502467 9.108340 9.689703 4.055269 5.192868 7.785523 5.934992 7.557268 5.611383 9.496248 7.744947 8.483004 11.110278 10.714202 10.225418 3.175233 3.812602 2.586451 1.792740 1.789802 0.000000 2.407712 9.790775 3.260371 9.856764 2.735844 7.858432 4.197827 8.449166 2.734266 6.665648 3.244091 5.333793 3.165335 4.343763 4.477482 5.377556 4.748226 5.113521 8.886471 9.748533 2.217983 8.721435 1.100794 8.433294 4.665544 7.760701 3.741250 2.179394 6.907893 6.766072 2.662302 4.760709 4.990936 6.374437 4.715675 4.551524 5.833734 5.082862 5.184844 6.139256 9.678786 8.114902 9.406857 10.494652 9.656685 10.241580 0.000000 2.406793 10.868459 3.092090 11.044162 2.911195 9.192716 4.315120 9.739436 3.026904 8.133391 4.173448 6.707770 4.568189 5.872019 5.280041 6.443047 5.219619 4.690719 9.954724 11.129989 2.200978 9.978590 1.102608 9.684515 4.894166 9.088963 3.650810 2.268006 8.484139 8.265106 4.158198 6.426083 5.452314 7.340873 5.093123 5.391682 6.231133 4.516320 4.492414 5.794003 10.710736 9.064225 10.442546 11.839795 11.153389 11.585904 1.803496 0.000000 9.798585 2.407630 9.837598 3.263636 7.836897 2.732203 8.421060 4.194797 6.643713 2.727181 5.312538 3.228237 5.353316 4.455340 4.328941 3.154531 8.853828 9.722218 4.747386 5.111351 8.704928 2.218349 8.426490 1.100704 7.730525 4.660412 6.884839 6.744859 3.736957 2.177845 6.348236 4.968420 4.750067 2.663436 9.648545 8.080826 9.370551 10.470098 9.633877 10.211596 4.716911 4.550702 5.832519 5.082534 5.181577 6.136964 7.467996 8.662816 0.000000 10.897364 2.406992 11.043334 3.087064 9.187905 2.916354 9.728082 4.319692 8.125713 3.034623 6.701969 4.174133 6.437498 5.277326 5.868559 4.568114 9.940649 11.118785 5.220936 4.694692 9.979733 2.200564 9.694796 1.102625 9.074726 4.901335 8.473763 8.255886 3.665091 2.275873 7.334201 5.450213 6.422564 4.161336 10.699574 9.049782 10.424020 11.831055 11.143898 11.570670 5.091249 5.393617 6.232955 4.516829 4.498843 5.798059 8.678317 10.051460 1.803676 0.000000 0.3522833 0.0697886 0.0644039 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= 289 289 289 289 289 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 102958 LenC2= 16653 LenP2D= 50228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.62D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 283 283 284 284 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1879.60971832356 -1879.50945627642 0.100262047141 -1879.89312295525 -0.383666678830 -1879.92979022702 -0.036667271766 -1880.11761691916 -0.187826692138 -1880.12261413314 -0.004997213980 -1880.12351605364 -0.000901920501 -1880.12358996216 -0.000073908523 -1880.12399112149 -0.000401159336 -1880.12399280219 -0.000001680692 -1880.12399186128 0.000000940909 -1880.12399475288 -0.000002891601 -1880.12399493968 -0.000000186802 -1880.12399494198 -0.000000002301 -1880.12399494219 -0.000000000213 -1880.12399494223 -0.000000000033 -1880.12399494 16 1.873821541902e+03 -9.244270154320e+03 3.079177672781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. -4.90805113e-03 -3.57825192e+00 -9.61360181e-03 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000316987 0.038812119 -0.000247528 0.000431037 0.038813038 0.000436539 -0.051392691 0.036412220 -0.031647096 0.051491674 0.036095903 0.031863800 0.009440144 -0.011529269 0.003354077 -0.009471417 -0.011484494 -0.003413419 0.001222920 0.002195105 0.002349672 -0.001214784 0.002210285 -0.002336134 -0.007634630 0.000491053 0.010181311 0.007634671 0.000529079 -0.010188999 -0.003315828 -0.000525970 0.009573996 0.003318470 -0.000467150 -0.009576530 -0.010804202 -0.000940486 -0.006729289 -0.001042395 -0.000733437 -0.003445415 0.001025787 -0.000752046 0.003441974 0.010815166 -0.001011757 0.006721609 -0.002899800 0.006170847 -0.008900386 -0.008340193 0.006112125 0.001133619 0.002910588 0.006119580 0.008939792 0.008356547 0.006090691 -0.001102225 0.032985841 -0.048287458 0.023453784 -0.033109858 -0.048073039 -0.023733982 0.017464042 -0.025349628 0.007192558 -0.017543385 -0.025267007 -0.007307284 -0.000285175 0.010653547 -0.000460999 0.000314761 0.010649013 0.000520702 -0.001529888 0.008404021 -0.001307622 0.002328054 -0.002695452 -0.004413902 0.001552144 0.008387651 0.001358052 -0.002329900 -0.002712243 0.004408037 0.006746426 0.001099762 0.003390261 0.000904913 0.000453734 -0.005167478 -0.000902403 0.000426831 0.005168474 -0.006747708 0.001133602 -0.003381797 0.000189392 -0.000636633 0.002275539 -0.002861246 -0.002752913 -0.002721527 -0.004307835 -0.006303851 -0.001853810 0.002089241 -0.001050650 -0.001450037 0.001855919 -0.003137584 0.006657771 -0.004125165 -0.005970081 -0.003126245 -0.000193356 -0.000624881 -0.002284751 0.002853933 -0.002774686 0.002700042 0.004292270 -0.006328201 0.001817119 -0.002092395 -0.001048507 0.001448035 -0.001865413 -0.003091207 -0.006675783 0.004107061 -0.005997944 0.003091834 -0.005104789 -0.000085043 0.002784740 -0.000581115 -0.000763918 -0.003122172 0.005100449 -0.000082334 -0.002788772 0.000581106 -0.000782338 0.003119842 0.051491674 0.013132872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1880.15657107177 -1880.15658185778 -0.000010786006 -1880.15658189169 -0.000000033911 -1880.15658190605 -0.000000014362 -1880.15658192246 -0.000000016406 -1880.15658192580 -0.000000003347 -1880.15658192591 -0.000000000113 -1880.15658192582 0.000000000095 -1880.15658193 8 1.872726448394e+03 -9.020018652023e+03 2.967434450496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692322 -100.692298 -18.741024 -18.740957 -14.046834 -14.046749 -10.013740 -10.013681 -9.971135 -9.971111 -9.967873 -9.967789 -9.954039 -9.953919 -9.942000 -9.941944 -9.931910 -9.931878 -9.930313 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0.119341 0.121554 0.125425 0.127730 0.132761 0.132860 0.140485 0.143862 0.151419 0.153230 0.157666 0.158034 0.167948 0.169459 0.171923 0.172931 0.180203 0.182210 0.185922 0.191985 0.197939 0.202915 0.207828 0.209342 0.214769 0.219268 0.227399 0.239042 0.244247 0.246733 0.256548 0.262634 0.272126 0.277159 0.283204 0.284485 0.287630 0.290008 0.292813 0.299815 0.301475 0.312203 0.316704 0.324520 0.328065 0.329589 0.331617 0.338122 0.342019 0.344307 0.345295 0.365236 0.367210 0.373643 0.378470 0.381721 0.385427 0.388440 0.394861 0.398483 0.414481 0.414873 0.417175 0.422039 0.422273 0.428939 0.442816 0.447456 0.452967 0.469426 0.472743 0.483237 0.492280 0.495715 0.495978 0.502699 0.522335 0.526479 0.565910 0.570028 0.572485 0.594436 0.614236 0.614359 0.624616 0.627361 0.637536 0.648095 0.654685 0.659163 0.689834 0.700039 0.706484 0.712201 0.714488 0.717104 0.732322 0.756039 0.778904 0.786687 0.797808 0.810493 0.829083 0.849857 0.853938 0.884342 0.888195 0.890484 0.893078 0.907037 0.914516 0.914951 0.921902 0.958138 0.963724 0.968893 0.981508 0.988614 0.993100 1.012082 1.023452 1.026335 1.030349 1.040310 1.043848 1.052877 1.067950 1.076720 1.090560 1.096987 1.114108 1.118637 1.123845 1.138296 1.149383 1.157598 1.159059 1.163489 1.187645 1.188044 1.193096 1.199048 1.232313 1.248762 1.261796 1.268142 1.279475 1.286354 1.406450 1.438642 1.440293 1.488070 1.495753 1.497364 1.699947 1.701109 5.899321 5.899356 5.912888 5.913023 5.921360 5.921759 8.712768 8.713310 22.295835 22.394990 22.398062 22.503389 22.508937 22.516938 22.555903 22.562082 22.575744 22.583643 22.618401 22.629325 22.637544 22.640207 22.652345 22.657551 22.724303 22.771440 31.499244 31.499347 41.564795 41.564998 217.593799 217.594566 137.017085 137.017084 29.117114 29.117114 22.046549 22.046549 15.958146 15.958149 15.956040 15.956042 15.956983 15.957017 15.960843 15.960838 15.954644 15.955813 15.953807 15.954983 15.954106 15.954261 15.956471 15.956471 15.956257 15.956260 21.398504 21.398501 20.478860 20.478856 20.498176 20.498178 20.498471 20.498468 2.424466 2.424527 2.014068 2.030565 1.533248 2.428997 2.428932 1.554736 1.511042 1.630627 1.609125 1.738037 2.021499 1.953998 1.602623 1.348910 1.470685 1.424909 1.591492 1.563640 1.495092 1.269601 1.539187 1.359489 1.289188 1.240177 1.192112 1.202128 1.291408 1.220565 1.214133 1.358923 1.147098 1.214556 1.221913 1.176118 1.081588 1.307658 1.305025 1.741392 1.781193 1.271322 2.109242 2.026952 1.203539 1.241654 1.176220 1.397952 1.484407 1.296409 1.330958 1.434587 1.421911 1.345174 1.341665 1.188918 1.195987 2.306315 2.342259 1.899222 2.372325 1.612567 1.305425 2.029352 2.023250 2.366055 2.358247 1.504134 1.383804 2.294875 2.209415 2.348698 2.377469 1.332028 1.242100 1.406472 1.101314 1.501272 1.506535 1.259752 1.317034 1.447357 1.480550 1.024415 1.127045 1.286190 1.384909 1.462888 1.132090 1.149487 1.285162 1.265358 1.339792 1.357340 1.133952 1.374357 1.352797 1.157624 0.976000 1.257593 1.194254 1.601436 1.171822 1.393423 1.048531 1.289145 1.296983 1.320007 1.165240 1.202317 1.392144 1.166378 1.270884 1.580648 1.765431 1.345520 1.487391 1.704056 1.642392 1.427970 1.405163 1.640283 1.591848 1.667440 1.748554 1.575678 1.652926 1.531019 1.668309 1.685058 1.814624 1.745193 1.309664 1.385469 1.709385 1.562794 1.704999 1.662809 1.721822 2.176991 1.836073 2.666700 2.105143 2.280525 1.924495 2.180640 2.225780 2.224734 2.051223 2.563242 2.473926 2.092387 2.114791 2.368098 2.165287 1.873800 1.699012 1.517211 2.266085 1.756437 3.040711 2.845138 2.235680 2.110022 2.479363 2.028583 1.963946 2.152492 2.027578 2.206112 3.055860 2.919677 2.663600 2.735295 2.415733 2.397298 2.534422 2.435176 2.473104 2.902703 3.039061 2.517317 2.764255 2.862735 2.628689 2.508218 2.562435 2.509803 2.738821 2.704535 2.575017 2.885083 2.836978 2.986443 2.636975 3.034223 2.662789 3.067407 2.710077 2.830228 3.064501 3.025349 3.077796 3.008587 2.974526 2.965391 3.045496 2.983266 2.779924 2.947243 3.097536 3.026047 2.871625 3.051552 2.788187 2.650281 2.734462 2.731370 2.907014 2.949162 2.640834 2.683811 2.716266 2.730303 2.668540 2.702896 2.626805 2.633389 2.754296 2.727281 2.692232 2.709478 2.643803 2.649493 3.038643 3.101601 2.993315 3.183289 3.391022 3.286938 3.427602 3.159902 5.179843 5.177961 16.519907 16.519883 16.529422 16.528811 16.564184 16.565038 34.788740 34.789531 57.408685 57.407747 57.407507 57.411877 57.412558 57.414499 57.407977 57.395492 57.387721 57.391261 57.382555 57.389440 57.397838 57.389818 57.381022 57.386374 57.400388 57.383960 80.072162 80.072340 105.844468 105.844463 561.781461 561.782309 1.872726448394D+03 PT20196.600S 2017-12-14T12:49:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.030542 0.030535 -0.225490 -0.225480 -0.171912 -0.171904 0.001383 0.001394 -0.577214 -0.577228 0.489233 0.489270 -0.323246 -0.461453 -0.461440 -0.323260 -0.705032 -0.710605 -0.705022 -0.710612 0.333903 0.333880 -0.752359 -0.752317 0.191575 0.191574 0.236563 0.229268 0.236567 0.229252 0.209404 0.242432 0.242432 0.209401 0.278872 0.203925 0.218421 0.273525 0.217462 0.213158 0.278874 0.203914 0.218421 0.273527 0.217467 0.213154 0.295868 0.261768 0.295872 0.261739 0.00000 -14.04675 -10.01374 -10.01368 -9.97113 -9.97111 -9.96787 -9.96779 -9.95404 -9.95392 -9.94200 -9.94194 -9.93191 -9.93188 -9.93031 -9.93025 -9.88970 -9.88959 -9.88620 -9.88610 -9.17090 -9.17088 -6.99745 -6.99742 -6.98255 -6.98253 -6.98241 -6.98239 -0.95832 -0.95826 -0.87184 -0.87110 -0.80561 -0.77762 -0.77760 -0.74195 -0.72258 -0.71484 -0.70096 -0.68018 -0.65147 -0.64365 -0.62774 -0.62375 -0.62188 -0.57779 -0.56827 -0.56644 -0.55003 -0.49389 -0.48837 -0.47842 -0.47775 -0.46849 -0.45558 -0.44213 -0.44026 -0.43568 -0.42878 -0.41820 -0.40638 -0.40590 -0.39908 -0.39708 -0.39370 -0.38632 -0.38377 -0.37466 -0.37259 -0.36776 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74384 1.22402 0.97431 1.01152 1.08807 0.92250 1.79332 1.80001 1.79384 0.22844 0.22776 0.22839 0.79942 0.88612 0.80619 0.78098 0.91858 0.78633 0.74384 1.22402 0.97431 1.01153 1.08803 0.92258 1.79360 1.80009 1.79347 0.22842 0.22775 0.22842 0.80297 0.88711 0.80159 0.78677 0.92027 0.77909 1.13252 0.85917 0.97251 0.86863 1.07194 1.24527 1.05995 0.29264 0.38058 0.36831 1.13252 0.85917 0.97251 0.86861 1.07102 1.24457 1.06157 0.29209 0.38040 0.36889 1.15924 0.83105 0.81838 0.72107 1.00314 0.94909 1.11191 0.14478 0.08995 0.32173 1.15924 0.83105 0.81838 0.72105 1.00378 0.94909 1.11126 0.14584 0.09027 0.32064 1.17443 0.81414 0.73798 0.54518 0.93028 0.73210 0.90153 0.09177 0.02899 0.06380 1.17443 0.81415 0.73798 0.54523 0.93029 0.73230 0.90124 0.09192 0.02913 0.06406 1.17427 0.81413 0.72573 0.73124 0.83320 0.91975 0.90104 0.08537 0.21774 0.20458 1.17427 0.81413 0.72576 0.73069 0.83358 0.91937 0.90104 0.08562 0.21716 0.20415 1.17441 0.81399 0.75664 0.38939 0.89953 0.76686 0.91428 -0.16635 0.20765 -0.26640 1.17441 0.81399 0.75665 0.38976 0.89944 0.76680 0.91430 -0.16589 0.20777 -0.26414 1.17437 0.81398 0.75068 0.56338 0.93907 0.75689 0.92004 0.14915 0.24259 0.06301 1.17438 0.81401 0.74887 0.57668 0.91683 0.76061 0.93843 0.05782 0.25066 0.21035 1.17438 0.81401 0.74889 0.57689 0.91691 0.76048 0.93838 0.05968 0.25085 0.21068 1.17437 0.81398 0.75069 0.56340 0.93913 0.75709 0.91983 0.14865 0.24231 0.06309 1.17423 0.81432 0.72392 0.70392 0.94539 0.90145 0.86840 0.24368 0.18279 0.13877 1.17424 0.81432 0.72448 0.69683 0.90476 0.91226 0.89420 0.18192 0.19720 0.18277 1.17423 0.81432 0.72391 0.70395 0.94541 0.90105 0.86881 0.24359 0.18249 0.13917 1.17424 0.81432 0.72449 0.69680 0.90470 0.91249 0.89401 0.18186 0.19742 0.18243 1.17453 0.81422 0.78787 0.21569 0.82338 0.88988 0.77352 0.07216 -0.00631 0.13505 1.17453 0.81422 0.78786 0.21597 0.82332 0.88970 0.77369 0.07192 -0.00590 0.13494 1.17437 0.81404 0.72014 0.86909 0.86157 0.88951 0.86836 0.18384 0.16589 0.19342 1.17437 0.81404 0.72017 0.86914 0.86460 0.89028 0.86452 0.18540 0.16629 0.19134 0.51930 0.27222 0.51930 0.27215 0.51273 0.23620 0.51486 0.23061 0.51268 0.23619 0.51481 0.23056 0.51385 0.23520 0.51533 0.24612 0.51533 0.24603 0.51380 0.23490 0.50524 0.22268 0.51203 0.26587 0.50972 0.28031 0.50592 0.22580 0.51089 0.28365 0.50946 0.27699 0.50522 0.22258 0.51203 0.26613 0.50972 0.28022 0.50593 0.22585 0.51089 0.28368 0.50946 0.27697 0.50942 0.20933 0.50593 0.21396 0.50949 0.20894 0.50589 0.21382 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 50 Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.013635 -0.013874 -0.251513 -0.251355 -0.150336 -0.150588 -0.020202 -0.020733 -0.607058 -0.605768 0.510022 0.506920 -0.373180 -0.448628 -0.451157 -0.372563 -0.696865 -0.682978 -0.696935 -0.682754 0.320014 0.319737 -0.740234 -0.740149 0.208476 0.208544 0.251070 0.254528 0.251133 0.254628 0.250958 0.238551 0.238637 0.251300 0.272082 0.222102 0.209968 0.268275 0.205465 0.213548 0.272197 0.221843 0.210057 0.268227 0.205430 0.213571 0.281245 0.280108 0.281574 0.280296 0.00000 9.00148260e-03 -2.97852533e-01 -1.09732355e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0229 -0.7571 -0.0279 0.7579 -240.5712 -156.6856 -150.4285 0.1367 -30.7017 -0.0451 -58.0094 25.8762 32.1333 0.1367 -30.7017 -0.0451 4.2285 -141.8886 -1.2356 1.1013 -96.5393 -0.9829 0.2420 -34.2470 -0.5823 -29.7259 -20929.6232 -2881.2366 -1237.5522 28.2027 -797.4296 18.8150 -4.6244 -8.2534 -5.0990 -3355.3101 -3002.3786 -698.9122 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-0.000004467 -0.000005494 0.000007020 0.000006237 -0.000001309 0.000011453 347.11079999999976 AuxInfo=1/0/N:17,18,19,20,13,15,14,16,23,24,9,10,7,8,11,12,21,22,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:50ClClO1O1NNCCCCC3C3C3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s11;s12s13;s11;s12s15;s7;s7;s8;s8;s3s5;s4s6;s1s21;s2s22;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000229748 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H26Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.11079999999976 0 1 AuxInfo=1/0/N:17,18,19,20,13,15,14,16,23,24,9,10,7,8,11,12,21,22,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:50ClClO1O1NNCCCCC3C3C3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s11;s12s13;s11;s12s15;s7;s7;s8;s8;s3s5;s4s6;s1s21;s2s22;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3491.inp" -scrdir="/scratch/" chk=000229748-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 000229748 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000032 0.000009 0.074398 0.015403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.546632e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2299.7011711437 308 704 308 99 99 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 50 50 50 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 0 347.11079999999976 AuxInfo=1/0/N:17,18,19,20,13,15,14,16,23,24,9,10,7,8,11,12,21,22,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:50ClClO1O1NNCCCCC3C3C3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s11;s12s13;s11;s12s15;s7;s7;s8;s8;s3s5;s4s6;s1s21;s2s22;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.134914 0.000000 2.988427 12.151940 0.000000 12.177869 2.989788 11.565696 0.000000 4.098521 10.062117 2.332067 9.487147 0.000000 10.092434 4.096931 9.487434 2.332212 7.558290 0.000000 5.318794 10.552845 2.841382 9.581671 1.507245 7.709033 0.000000 10.588931 5.317203 9.588947 2.841830 7.717804 1.507256 7.577546 0.000000 4.725275 8.800513 3.693797 8.478262 1.478360 6.705024 2.527445 7.059597 0.000000 8.833627 4.723114 8.478526 3.693269 6.704549 1.478247 7.049795 2.527605 5.917823 0.000000 5.498516 7.539639 4.672411 7.076129 2.532350 5.206947 3.248913 5.622381 1.531599 4.388302 0.000000 7.568484 5.483686 7.076161 4.672290 5.206336 2.532790 5.613030 3.254546 4.388251 1.531660 2.857717 0.000000 5.264372 7.706557 4.645525 7.085676 2.990215 4.946323 3.673717 5.339822 2.570641 3.857960 1.416170 2.459419 0.000000 6.408905 6.793020 5.960481 6.020004 4.376495 3.772554 4.882140 4.256941 3.866354 2.554116 2.455245 1.416454 1.411109 0.000000 6.811506 6.382157 6.017757 5.958451 3.768889 4.374524 4.243115 4.884784 2.554244 3.866567 1.416304 2.455195 2.435136 2.810960 0.000000 7.731690 5.244501 7.083871 4.642733 4.943452 2.986844 5.325756 3.672517 3.858158 2.570825 2.459455 1.416023 2.818039 2.435183 1.411243 0.000000 5.590741 11.038517 3.013005 9.786059 2.538699 7.764223 1.544831 7.459689 3.679566 7.050723 3.967075 5.769583 3.851634 4.847664 5.027208 5.827345 0.000000 5.811776 11.770969 3.106122 10.841965 2.517052 9.095355 1.546625 8.918244 3.506524 8.517962 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7.745024 5.632958 6.930247 6.220391 7.417041 2.835196 1.101806 9.577314 11.076087 2.915561 10.941346 4.327302 11.283520 3.089006 8.926167 4.039796 4.596574 9.357663 9.836994 5.185869 7.469735 6.276646 8.255757 2.657875 3.850308 3.177828 0.000000 6.009040 11.597794 3.647608 10.868979 2.747373 9.258061 2.202251 9.185502 3.361023 8.732322 4.592256 7.241860 5.447544 6.719229 5.307074 6.607442 3.532860 1.105775 8.807058 10.612501 3.427609 10.153175 4.589354 10.469929 2.517121 8.514365 2.886516 3.946899 9.086225 9.351976 5.336865 7.478716 5.086047 7.293634 3.857112 4.375705 3.808346 1.794271 0.000000 6.839700 12.176877 4.011785 11.017582 3.468687 9.349496 2.184473 9.001424 4.372571 8.904358 5.238557 7.517429 5.809664 6.935291 5.964002 7.066537 2.807965 1.105257 8.603322 10.302955 4.156617 10.378887 5.602616 10.925186 2.502169 8.233074 4.060730 5.198283 9.091759 9.677096 5.621682 7.556963 5.914080 7.762183 3.175168 3.812733 2.586793 1.792731 1.789797 0.000000 11.932207 5.061262 10.748620 2.389055 8.658301 2.853136 8.397491 2.192805 7.833273 4.217027 6.562417 4.680026 6.715182 5.884105 5.486592 4.432812 8.548415 9.524575 1.100925 2.837968 9.894168 2.891921 10.353382 4.337792 7.410291 3.082293 7.707319 8.531603 4.701727 4.936257 7.687740 6.380376 5.698871 3.731023 9.586466 7.892103 8.492220 10.493051 9.609899 9.493278 0.000000 10.330613 5.625319 9.011754 3.508764 6.903899 2.777139 6.613232 2.196369 6.127406 3.662252 4.927956 3.540989 5.195651 4.601760 3.925619 3.100086 6.839390 7.736138 1.104437 3.529859 8.169790 3.373344 8.710846 4.582305 5.618378 2.492834 5.986448 6.898018 4.211861 4.552565 6.155724 5.264773 4.163692 2.647256 7.891489 6.245213 6.822261 8.703732 7.828315 7.739711 1.795253 0.000000 11.492219 6.647253 9.975913 3.943082 8.058567 3.479339 7.547935 2.175700 7.513534 4.506897 6.315665 4.728402 6.335259 5.609160 5.521545 4.672553 7.465606 8.654019 1.105463 2.803160 9.287412 4.131465 9.975306 5.599745 6.601750 2.477460 7.424951 8.373726 4.685434 5.476910 7.162122 6.009688 5.851474 4.337012 8.499160 6.831865 7.247675 9.593735 8.905490 8.486206 1.793345 1.788597 0.000000 12.632263 5.315687 11.743333 2.500896 9.901036 2.822219 9.752719 2.188620 9.208732 4.047389 7.751842 5.195588 7.427217 6.229418 6.931679 5.630989 9.573723 11.075678 2.835026 1.101813 10.952198 2.916873 11.302469 4.329245 8.927181 3.089026 9.366906 9.843108 4.035126 4.589900 8.268944 6.288494 7.468716 5.177295 10.490087 8.701345 9.584724 11.918750 11.337600 11.105342 2.657868 3.850247 3.177473 0.000000 11.634801 6.019117 10.874266 3.649665 9.264197 2.747452 9.184348 2.202306 8.737918 3.357142 7.246670 4.593119 6.615860 5.314839 6.718950 5.444288 8.800769 10.609604 3.532826 1.105779 10.162847 3.429761 10.488682 4.592624 8.512934 2.517287 9.093157 9.355371 2.880752 3.937762 7.305032 5.097442 7.476250 5.328092 9.604378 7.823268 8.893406 11.335185 10.999992 10.706630 3.857216 4.375770 3.808104 1.794289 0.000000 12.217768 6.844533 11.030105 4.013035 9.364097 3.468718 9.009117 2.184547 8.918895 4.370909 7.530234 5.244029 7.084885 5.980281 6.939420 5.808743 8.606227 10.307852 2.807863 1.105256 10.395986 4.157711 10.950221 5.604215 8.241096 2.502467 9.108339 9.689703 4.055269 5.192868 7.785522 5.934993 7.557269 5.611383 9.496248 7.744947 8.483004 11.110278 10.714202 10.225419 3.175233 3.812602 2.586452 1.792740 1.789802 0.000000 2.407713 9.790775 3.260371 9.856764 2.735843 7.858431 4.197826 8.449166 2.734265 6.665647 3.244091 5.333792 3.165334 4.343763 4.477481 5.377555 4.748226 5.113521 8.886471 9.748533 2.217982 8.721435 1.100794 8.433294 4.665543 7.760701 3.741250 2.179393 6.907893 6.766072 2.662303 4.760709 4.990935 6.374437 4.715675 4.551524 5.833734 5.082862 5.184844 6.139255 9.678786 8.114901 9.406857 10.494652 9.656685 10.241580 0.000000 2.406793 10.868459 3.092090 11.044163 2.911195 9.192715 4.315120 9.739436 3.026903 8.133391 4.173448 6.707769 4.568188 5.872019 5.280041 6.443046 5.219619 4.690720 9.954724 11.129989 2.200978 9.978590 1.102609 9.684515 4.894166 9.088963 3.650811 2.268006 8.484138 8.265106 4.158199 6.426083 5.452314 7.340873 5.093124 5.391682 6.231133 4.516320 4.492414 5.794003 10.710736 9.064224 10.442546 11.839795 11.153389 11.585904 1.803496 0.000000 9.798585 2.407631 9.837598 3.263636 7.836897 2.732203 8.421060 4.194797 6.643713 2.727181 5.312539 3.228237 5.353316 4.455340 4.328941 3.154531 8.853829 9.722219 4.747386 5.111351 8.704928 2.218349 8.426490 1.100704 7.730525 4.660413 6.884839 6.744859 3.736957 2.177845 6.348236 4.968420 4.750067 2.663436 9.648546 8.080827 9.370551 10.470099 9.633878 10.211597 4.716911 4.550702 5.832519 5.082534 5.181578 6.136964 7.467996 8.662816 0.000000 10.897364 2.406992 11.043335 3.087064 9.187905 2.916354 9.728082 4.319692 8.125713 3.034623 6.701970 4.174133 6.437499 5.277326 5.868559 4.568114 9.940650 11.118785 5.220936 4.694692 9.979733 2.200563 9.694796 1.102625 9.074725 4.901336 8.473763 8.255886 3.665091 2.275873 7.334202 5.450214 6.422565 4.161335 10.699574 9.049782 10.424020 11.831056 11.143898 11.570671 5.091248 5.393616 6.232955 4.516829 4.498843 5.798059 8.678317 10.051461 1.803676 0.000000 C18H26Cl2N2O2 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 0 347.11079999999976 AuxInfo=1/0/N:17,18,19,20,13,15,14,16,23,24,9,10,7,8,11,12,21,22,1,2,5,6,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:50ClClO1O1NNCCCCC3C3C3C3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s9;s10;s11;s12s13;s11;s12s15;s7;s7;s8;s8;s3s5;s4s6;s1s21;s2s22;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3522833 0.0697886 0.0644039 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= 20910 NPrTT= 102958 LenC2= 16653 LenP2D= 50228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.62D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 283 283 284 284 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1879.63737988307 -1879.12365023583 0.513729647240 -1879.88244662143 -0.758796385601 -1879.89918114643 -0.016734525003 -1880.06380027520 -0.164619128769 -1880.15096199553 -0.087161720333 -1880.15609605795 -0.005134062414 -1880.15643906946 -0.000343011515 -1880.15646224133 -0.000023171864 -1880.15657200522 -0.000109763889 -1880.15657399076 -0.000001985547 -1880.15657210266 0.000001888105 -1880.15657584992 -0.000003747259 -1880.15657601115 -0.000000161233 -1880.15657601460 -0.000000003452 -1880.15657601476 -0.000000000162 -1880.15657601481 -0.000000000045 -1880.15657601477 0.000000000043 -1880.15657601 18 1.872726472220e+03 -9.020018678093e+03 2.967434458715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 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= 680000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 4.31D+02 7.40D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.65D+02 2.43D+00. 150 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 3.62D-01 4.26D-02. 150 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.98D-04 1.47D-03. 84 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 3.34D-08 1.44D-05. 10 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.69D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.03D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 697 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.298 -0.128 198.384 -16.765 -0.083 199.773 490.547 0.035 295.777 -71.820 -0.385 392.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7556S 2017-12-14T13:21:38.000+01:00 -100.69232 -100.69230 -18.74102 -18.74096 -14.04683 -14.04675 -10.01374 -10.01368 -9.97114 -9.97111 -9.96787 -9.96779 -9.95404 -9.95392 -9.94200 -9.94194 -9.93191 -9.93188 -9.93031 -9.93025 -9.88970 -9.88959 -9.88620 -9.88610 -9.17090 -9.17088 -6.99745 -6.99743 -6.98255 -6.98253 -6.98241 -6.98239 -0.95832 -0.95826 -0.87184 -0.87110 -0.80561 -0.77762 -0.77760 -0.74194 -0.72258 -0.71484 -0.70096 -0.68018 -0.65147 -0.64365 -0.62774 -0.62375 -0.62188 -0.57779 -0.56827 -0.56644 -0.55003 -0.49389 -0.48837 -0.47842 -0.47775 -0.46849 -0.45558 -0.44213 -0.44026 -0.43568 -0.42878 -0.41820 -0.40638 -0.40590 -0.39908 -0.39708 -0.39370 -0.38632 -0.38377 -0.37466 -0.37259 -0.36776 -0.35636 -0.35504 -0.35078 -0.34940 -0.34524 -0.33793 -0.33207 -0.32613 -0.32572 -0.32401 -0.32282 -0.30882 -0.30841 -0.30289 -0.30242 -0.25621 -0.25586 -0.25493 -0.25383 -0.25225 -0.24433 -0.22019 -0.21745 -0.21031 -0.21012 -0.06899 -0.06690 -0.04547 -0.04280 -0.02293 -0.02147 0.05051 0.05876 0.05907 0.06716 0.06881 0.07035 0.08226 0.08295 0.09258 0.09346 0.10230 0.10375 0.10964 0.11209 0.11376 0.11934 0.12155 0.12543 0.12773 0.13276 0.13286 0.14049 0.14386 0.15142 0.15323 0.15767 0.15803 0.16795 0.16946 0.17192 0.17293 0.18020 0.18221 0.18592 0.19199 0.19794 0.20291 0.20783 0.20934 0.21477 0.21927 0.22740 0.23904 0.24425 0.24673 0.25655 0.26263 0.27213 0.27716 0.28320 0.28449 0.28763 0.29001 0.29281 0.29982 0.30148 0.31220 0.31670 0.32452 0.32807 0.32959 0.33162 0.33812 0.34202 0.34430 0.34530 0.36524 0.36721 0.37364 0.37847 0.38172 0.38543 0.38844 0.39486 0.39848 0.41448 0.41487 0.41717 0.42204 0.42227 0.42894 0.44282 0.44746 0.45297 0.46943 0.47274 0.48324 0.49228 0.49572 0.49598 0.50270 0.52234 0.52648 0.56591 0.57003 0.57249 0.59444 0.61424 0.61436 0.62462 0.62736 0.63754 0.64810 0.65469 0.65916 0.68984 0.70004 0.70649 0.71220 0.71449 0.71710 0.73232 0.75604 0.77891 0.78669 0.79781 0.81049 0.82908 0.84986 0.85394 0.88434 0.88820 0.89048 0.89308 0.90704 0.91452 0.91495 0.92190 0.95814 0.96372 0.96889 0.98151 0.98862 0.99310 1.01208 1.02345 1.02634 1.03035 1.04031 1.04385 1.05288 1.06795 1.07672 1.09056 1.09699 1.11411 1.11864 1.12384 1.13830 1.14938 1.15760 1.15906 1.16349 1.18765 1.18804 1.19310 1.19905 1.23231 1.24876 1.26180 1.26814 1.27948 1.28635 1.40645 1.43864 1.44029 1.48807 1.49575 1.49736 1.69995 1.70111 5.89932 5.89936 5.91289 5.91303 5.92136 5.92176 8.71277 8.71331 22.29584 22.39499 22.39806 22.50339 22.50894 22.51694 22.55590 22.56208 22.57574 22.58364 22.61840 22.62932 22.63754 22.64021 22.65234 22.65755 22.72430 22.77144 31.49924 31.49935 41.56480 41.56500 217.59380 217.59457 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 50 Cl Cl O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.013632 -0.013875 -0.251514 -0.251356 -0.150317 -0.150608 -0.020221 -0.020711 -0.607065 -0.605754 0.510015 0.506924 -0.373157 -0.448626 -0.451167 -0.372571 -0.696863 -0.682975 -0.696934 -0.682768 0.320007 0.319750 -0.740229 -0.740155 0.208480 0.208538 0.251071 0.254527 0.251131 0.254626 0.250951 0.238554 0.238638 0.251299 0.272081 0.222102 0.209968 0.268275 0.205465 0.213549 0.272196 0.221841 0.210056 0.268229 0.205431 0.213574 0.281245 0.280107 0.281572 0.280295 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 Cl Cl O O N N C C C C C C C C C C C C C C C C C C -0.013632 -0.013875 -0.251514 -0.251356 -0.150317 -0.150608 0.188259 0.187827 -0.101467 -0.099996 0.510015 0.506924 -0.122206 -0.210072 -0.212529 -0.121273 0.007288 0.004314 0.007159 0.004467 0.320007 0.319750 -0.178877 -0.178288 0.00000 -9.69777231e-03 2.97891424e-01 -9.17237269e-03 3.06298292e+02 -1.27567195e-01 1.98383591e+02 -1.67646635e+01 -8.33720973e-02 1.99772956e+02 -10.9213 -3.4668 -1.7354 -0.0020 -0.0019 -0.0006 8.7614 12.7866 14.1497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5742 12.7516 13.5541 33.2995 36.8295 41.3478 45.1047 64.4031 85.6543 97.5540 113.1919 114.1439 120.2366 134.5782 151.8248 179.9521 190.3001 216.0103 220.7323 232.1038 239.3285 241.7633 249.9662 266.8919 273.6144 280.8592 322.3503 332.4677 351.3263 361.2922 407.2305 414.1618 431.5043 450.7567 451.9277 469.5658 470.0760 476.8364 554.2735 562.2730 567.3259 630.1661 650.4097 674.6988 695.3023 717.3618 725.3779 754.3388 758.2879 762.7057 814.5725 831.2648 851.1471 855.8590 858.3740 916.0655 918.4533 923.9928 925.8459 926.2384 927.9658 945.2599 945.5668 953.0999 982.4700 998.3237 999.1306 1012.7234 1121.3320 1123.1117 1123.4833 1143.9307 1145.1453 1145.2733 1145.7966 1159.7448 1160.2211 1185.1790 1195.0415 1195.5625 1198.7688 1200.7036 1223.9581 1224.9520 1263.5792 1264.3540 1295.8829 1311.9799 1313.5536 1314.7981 1333.5306 1335.2428 1356.2346 1375.5272 1375.9196 1389.5146 1389.8005 1390.3299 1410.8062 1421.0599 1423.3427 1429.7765 1431.3466 1457.8815 1458.1033 1471.0704 1471.3749 1479.1410 1480.6432 1482.2290 1482.3932 1498.1348 1498.1907 1507.4135 1586.3058 1607.0269 1609.0801 1624.5692 2981.0962 2981.3100 2985.4021 2985.4497 2991.4548 2991.5192 2999.8596 2999.9547 3031.5043 3031.6283 3040.7703 3041.5870 3075.3338 3075.3714 3082.3464 3082.5030 3110.6082 3110.7385 3110.8047 3111.2928 3115.8612 3116.3006 3120.4919 3120.9850 3141.8940 3146.3110 8.1916 7.6668 7.7075 4.0758 4.6454 4.1879 3.9575 3.9408 3.9341 4.0961 2.8593 3.0563 4.2137 4.2196 4.7463 3.3257 2.4630 1.2531 1.3173 3.5810 1.1705 1.1820 4.0902 5.6383 4.0367 3.1627 2.8713 3.2838 3.8515 3.1506 2.8907 3.1549 3.1141 2.3861 2.6795 3.1987 3.1897 3.0202 3.6012 3.2375 3.9381 6.4499 4.7981 4.4719 3.5801 3.8158 4.5671 4.9102 4.6966 4.5099 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