Gaussian 09 GINC-KIMIK2028 CBGUSER 000286793 EM64L-G09RevD.01 16-Apr-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 377.70259999999973 0 1 AuxInfo=1/0/N:12,13,21,27,20,28,25,17,15,24,19,16,26,23,11,18,14,22,10,1,8,6,7,9,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,28.1/rA:50ClO1NN2N2NNNNCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s3;s10;s10;s3s5s6;s11;s15;s11;s4s5s8;s7s16;s16;s17s20;s2s7s9;s9;s23;s23;s1s24;s25;s26s27;s12;s12;s12;s13;s13;s13;s15;s17;s19;s19;s20;s21;s6;s6;s7;s8;s8;s9;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11144.inp" -scrdir="/scratch/" chk=000286793.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 000286793 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 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R51 R52 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 17 19 19 20 20 21 23 23 24 24 25 25 26 27 27 28 26 22 10 11 14 10 18 14 18 14 41 42 19 22 43 18 44 45 22 23 46 12 13 15 17 29 30 31 32 33 34 16 35 19 20 21 36 37 38 21 39 40 24 25 26 47 27 48 28 28 49 50 1.7275 1.2195 1.5591 1.4409 1.4096 1.4678 1.3203 1.3387 1.4303 1.4108 1.0179 1.0116 1.4886 1.4233 1.0204 1.4048 1.0118 1.0115 1.4211 1.4292 1.0224 1.5328 1.5346 1.403 1.4087 1.0968 1.0928 1.1015 1.1017 1.0954 1.0998 1.3989 1.1016 1.5117 1.4001 1.3946 1.091 1.114 1.1203 1.3998 1.0874 1.0905 1.4051 1.4135 1.3933 1.0974 1.3949 1.0867 1.396 1.399 1.0911 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 10 14 14 14 41 19 19 22 18 18 44 22 22 23 3 3 3 4 4 12 3 3 15 10 10 10 29 29 30 10 10 10 32 32 33 3 3 5 11 11 16 15 15 19 11 11 21 4 4 5 7 7 7 16 16 37 16 16 21 17 17 20 2 2 7 9 9 24 23 23 26 23 23 27 1 1 24 25 25 28 26 26 27 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 14 14 18 18 41 42 42 22 43 43 44 45 45 23 46 46 4 12 13 12 13 13 15 17 17 29 30 31 30 31 31 32 33 34 33 34 34 5 6 6 16 35 35 19 20 20 21 36 36 5 8 8 16 37 38 37 38 38 21 39 39 20 40 40 7 9 9 24 25 25 26 47 47 27 48 48 24 28 28 28 49 49 27 50 50 119.3593 118.7197 121.4044 121.3181 116.3667 115.0807 117.6646 113.6067 116.7271 113.5318 118.5484 116.2691 116.4178 114.7656 124.789 118.9987 115.68 111.6817 108.4105 107.1939 108.0569 109.1102 112.4321 119.0455 120.7975 120.1545 111.8139 112.6848 109.3977 108.6084 106.3232 107.7381 112.6727 112.1048 109.9292 107.7051 107.3794 106.7647 123.6552 118.9346 117.4021 119.8284 120.1206 120.0447 118.8373 120.2167 120.945 119.3396 120.2064 120.4539 125.4574 120.3428 114.15 112.2009 107.2333 108.7765 111.8874 110.1767 106.3277 119.6607 120.5622 119.7769 120.7879 119.5269 119.6835 122.6471 123.6569 113.6276 122.6032 116.9574 120.4263 118.0215 121.2165 120.7608 119.5765 120.8599 119.5635 118.4561 118.6907 122.8532 120.9209 119.556 119.5231 118.2005 120.8833 120.9162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 11 11 11 14 14 14 10 10 14 14 10 10 11 11 18 18 18 10 10 18 18 14 14 41 41 42 42 22 22 22 43 43 43 19 19 43 43 44 44 45 45 23 23 46 46 22 22 46 46 3 3 3 4 4 4 13 13 13 3 3 3 4 4 4 12 12 12 3 3 17 17 3 3 15 15 11 11 35 35 15 15 15 20 20 20 15 15 19 19 11 11 36 36 16 16 39 39 9 9 25 25 9 9 24 24 23 23 47 47 23 23 48 48 1 1 24 24 25 25 49 49 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 10 10 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 18 18 14 14 18 18 14 14 14 14 19 19 19 19 19 19 22 22 22 22 18 18 18 18 22 22 22 22 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 12 13 4 12 13 15 17 15 17 5 6 5 6 3 12 13 5 8 3 6 4 8 3 5 3 5 16 37 38 16 37 38 2 9 2 9 4 5 4 5 2 7 2 7 24 25 24 25 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 16 35 16 35 21 36 21 36 19 20 19 20 7 37 38 7 37 38 21 39 21 39 20 40 20 40 17 40 17 40 26 47 26 47 27 48 27 48 1 28 1 28 28 49 28 49 27 50 27 50 26 50 26 50 -155.7382 -36.7984 84.8015 16.135 135.0749 -103.3252 -57.9931 121.432 130.3587 -50.2162 -5.8643 175.2039 165.8359 -13.0959 -12.7037 -131.8533 105.6179 -1.3083 175.9713 -8.6327 170.3143 13.0866 -164.3406 -170.495 10.5065 -32.3733 148.6282 -79.7742 156.9856 42.3814 63.6319 -59.6084 -174.2125 -11.5292 171.3792 -153.0509 29.8574 21.9305 -160.4977 161.9996 -20.4286 -0.1258 176.9321 -171.3784 5.6796 5.9231 -175.3885 177.4358 -3.8758 -53.6878 68.9844 -171.1965 67.5149 -169.8129 -49.9937 -172.0126 -49.3405 70.4787 -63.5851 58.1104 176.6924 175.3169 -62.9876 55.5944 55.4537 177.1493 -64.2687 178.3791 -0.7077 -1.0498 179.8634 -179.2828 0.5933 0.1359 -179.988 -178.4697 1.1833 0.6178 -179.7292 76.9566 -162.4596 -44.399 -102.6938 17.89 135.9506 -0.4023 179.4664 179.2433 -0.888 0.6535 -179.8234 -179.2224 0.3008 -0.5237 179.9538 179.6066 0.0841 178.2516 -2.1422 -0.3926 179.2136 -178.3641 1.5507 0.3546 -179.7306 -179.7791 0.1876 0.6128 -179.4205 -0.1002 179.9028 179.984 -0.013 -179.9741 0.0186 0.0592 -179.948 -0.1036 179.9036 179.8934 -0.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 300 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= 23436 NPrTT= 118994 LenC2= 19507 LenP2D= 59463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.88D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00193 0.00267 0.00337 0.00463 0.00595 0.00808 0.01020 0.01182 0.01292 0.01361 0.01378 0.01441 0.01502 0.01566 0.01645 0.01698 0.01791 0.01865 0.01921 0.01962 0.01990 0.02035 0.02055 0.02069 0.02078 0.02098 0.02107 0.02113 0.02119 0.02126 0.02134 0.02137 0.02153 0.02184 0.02470 0.03457 0.04700 0.05005 0.05207 0.05357 0.05376 0.05766 0.05948 0.06058 0.06410 0.06735 0.08385 0.10095 0.13031 0.14795 0.15474 0.15620 0.15896 0.15933 0.15968 0.15975 0.15992 0.15996 0.16000 0.16000 0.16001 0.16002 0.16005 0.16014 0.16016 0.16031 0.16055 0.16117 0.16134 0.16532 0.17692 0.21903 0.22008 0.22196 0.22438 0.22730 0.22952 0.23202 0.23553 0.23733 0.23897 0.24758 0.24832 0.24995 0.25110 0.25147 0.25350 0.26548 0.26875 0.27287 0.28706 0.29122 0.30252 0.31365 0.31894 0.32174 0.32643 0.33131 0.33570 0.33617 0.33710 0.33827 0.34010 0.34107 0.34245 0.34561 0.34674 0.34693 0.34755 0.35036 0.35081 0.35130 0.35221 0.36255 0.39205 0.39856 0.40977 0.41363 0.41652 0.41690 0.42070 0.42412 0.43882 0.43954 0.44262 0.44315 0.44536 0.44707 0.45041 0.45363 0.45552 0.45651 0.45720 0.45809 0.45984 0.46193 0.46441 0.48178 0.50609 0.52728 0.56788 0.59643 0.90325 RFO step: Lambda=-3.93975255D-09. 1 2 0.00030296 0.00000004 0.00000016 0.00000016 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 R51 R52 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.45201 2.39736 2.92665 2.71631 2.63716 2.78794 2.50808 2.52788 2.67250 2.60936 1.92162 1.92080 2.78210 2.64038 1.92991 2.61523 1.91906 1.91844 2.65812 2.68364 1.93148 2.91073 2.93706 2.67628 2.69056 2.08474 2.08372 2.08262 2.08890 2.08734 2.08596 2.67753 2.06945 2.88584 2.67402 2.66256 2.06928 2.09075 2.08927 2.67554 2.07286 2.07045 2.68618 2.68876 2.65486 2.06123 2.66138 2.07364 2.66014 2.67267 2.06928 2.06521 2.14788 2.01575 2.11945 2.03042 2.00391 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-0.00002 0.00004 0.00005 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00009 0.00017 0.00000 0.00008 -0.00011 -0.00012 -0.00003 -0.00003 -0.00001 0.00002 -0.00010 -0.00007 0.00004 0.00001 0.00005 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00000 3.45207 2.39734 2.92668 2.71630 2.63722 2.78792 2.50802 2.52785 2.67254 2.60937 1.92162 1.92080 2.78211 2.64036 1.92991 2.61523 1.91906 1.91844 2.65814 2.68364 1.93148 2.91074 2.93703 2.67628 2.69056 2.08474 2.08372 2.08263 2.08889 2.08733 2.08596 2.67752 2.06945 2.88585 2.67402 2.66256 2.06928 2.09075 2.08928 2.67554 2.07286 2.07045 2.68618 2.68876 2.65485 2.06123 2.66138 2.07364 2.66014 2.67266 2.06928 2.06521 2.14790 2.01576 2.11942 2.03049 2.00391 2.03566 2.12990 2.10845 2.10963 2.05437 2.10996 2.08146 2.07463 2.12664 2.23009 2.04845 2.00450 1.92090 1.91721 1.89914 1.87447 1.90775 1.94436 2.11697 2.08594 2.08021 1.92621 1.96618 1.86948 1.91023 1.88601 1.90360 1.95578 1.92597 1.90022 1.89925 1.89432 1.88681 2.16027 2.06392 2.05898 2.10923 2.09029 2.08359 2.08939 2.08427 2.10940 2.09580 2.07860 2.10873 2.21680 2.09400 1.97220 1.97776 1.91250 1.83859 1.92088 1.92840 1.88193 2.09580 2.09211 2.09527 2.10074 2.08850 2.09375 2.13615 2.16803 1.97900 2.14499 2.04773 2.09047 2.05942 2.09418 2.12958 2.09910 2.09402 2.09007 2.05903 2.06736 2.15679 2.11004 2.08851 2.08463 2.05055 2.11268 2.11995 -2.49373 -0.43336 1.69941 0.66348 2.72385 -1.42657 -1.03554 2.09425 2.08953 -1.06387 -0.30571 2.84191 2.85122 -0.28435 -0.58416 -2.67074 1.50065 0.15268 -3.01095 -0.15717 2.97841 0.25843 -2.86243 3.09312 -0.04280 -0.19265 2.95462 -1.90285 2.22754 0.20723 1.09450 -1.05830 -3.07861 -0.00360 -3.14122 -2.99634 0.14923 0.04552 -3.11519 -3.06407 0.05841 0.04193 -3.10372 -3.07994 0.05760 -0.00929 3.13035 3.11300 -0.03054 -0.97027 1.17066 -3.01939 1.11866 -3.02359 -0.93045 -3.07594 -0.93500 1.15813 -1.12598 0.99345 3.06161 3.05900 -1.10475 0.96341 0.99025 3.10968 -1.10534 3.11046 -0.04361 -0.01937 3.10975 -3.13157 -0.00171 -0.00153 3.12833 -3.13484 0.02322 0.01918 -3.10595 0.98106 3.12925 -1.07751 -2.17724 -0.02905 2.04737 -0.00615 3.13551 -3.13109 0.01058 0.01842 3.13854 -3.11124 0.00888 -0.01457 -3.13463 3.12695 0.00689 3.13643 -0.00937 -0.00316 3.13422 -3.13850 0.00037 0.00120 3.14007 -3.14026 0.00288 0.00564 -3.13440 0.00124 3.14093 -3.13764 0.00205 -3.14056 0.00090 -0.00052 3.14094 -0.00158 3.14015 -3.14127 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001547 0.000303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.808506e-09 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 R51 R52 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 17 19 19 20 20 21 23 23 24 24 25 25 26 27 27 28 26 22 10 11 14 10 18 14 18 14 41 42 19 22 43 18 44 45 22 23 46 12 13 15 17 29 30 31 32 33 34 16 35 19 20 21 36 37 38 21 39 40 24 25 26 47 27 48 28 28 49 50 1.8267 1.2686 1.5487 1.4374 1.3955 1.4753 1.3272 1.3377 1.4142 1.3808 1.0169 1.0164 1.4722 1.3972 1.0213 1.3839 1.0155 1.0152 1.4066 1.4201 1.0221 1.5403 1.5542 1.4162 1.4238 1.1032 1.1027 1.1021 1.1054 1.1046 1.1038 1.4169 1.0951 1.5271 1.415 1.409 1.095 1.1064 1.1056 1.4158 1.0969 1.0956 1.4215 1.4228 1.4049 1.0908 1.4083 1.0973 1.4077 1.4143 1.095 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 10 14 14 14 41 19 19 22 18 18 44 22 22 23 3 3 3 4 4 12 3 3 15 10 10 10 29 29 30 10 10 10 32 32 33 3 3 5 11 11 16 15 15 19 11 11 21 4 4 5 7 7 7 16 16 37 16 16 21 17 17 20 2 2 7 9 9 24 23 23 26 23 23 27 1 1 24 25 25 28 26 26 27 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 14 14 18 18 41 42 42 22 43 43 44 45 45 23 46 46 4 12 13 12 13 13 15 17 17 29 30 31 30 31 31 32 33 34 33 34 34 5 6 6 16 35 35 19 20 20 21 36 36 5 8 8 16 37 38 37 38 38 21 39 39 20 40 40 7 9 9 24 25 25 26 47 47 27 48 48 24 28 28 28 49 49 27 50 50 123.0646 115.4938 121.4356 116.3347 114.8156 116.6331 122.0341 120.8059 120.871 117.7071 120.8909 119.2568 118.8684 121.8474 127.775 117.3674 114.8489 110.0602 109.8491 108.8112 107.3993 109.3067 111.4031 121.293 119.5161 119.1875 110.3635 112.655 107.111 109.4482 108.061 109.0685 112.0594 110.3488 108.8759 108.8166 108.5381 108.1057 123.7744 118.2541 117.9706 120.8502 119.7633 119.3827 119.7123 119.4193 120.8617 120.0801 119.0949 120.8215 127.013 119.9751 113.0014 113.3151 109.5807 105.3402 110.0603 110.4904 107.827 120.0809 119.8688 120.0503 120.3635 119.6628 119.9623 122.3921 124.2192 113.3882 122.8986 117.3259 119.7754 117.9963 119.9865 122.0168 120.2687 119.9782 119.7529 117.974 118.4519 123.574 120.8967 119.6637 119.4395 117.4887 121.0479 121.4634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 11 11 11 14 14 14 10 10 14 14 10 10 11 11 18 18 18 10 10 18 18 14 14 41 41 42 42 22 22 22 43 43 43 19 19 43 43 44 44 45 45 23 23 46 46 22 22 46 46 3 3 3 4 4 4 13 13 13 3 3 3 4 4 4 12 12 12 3 3 17 17 3 3 15 15 11 11 35 35 15 15 15 20 20 20 15 15 19 19 11 11 36 36 16 16 39 39 9 9 25 25 9 9 24 24 23 23 47 47 23 23 48 48 1 1 24 24 25 25 49 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 10 10 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 18 18 14 14 18 18 14 14 14 14 19 19 19 19 19 19 22 22 22 22 18 18 18 18 22 22 22 22 23 23 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 12 13 4 12 13 15 17 15 17 5 6 5 6 3 12 13 5 8 3 6 4 8 3 5 3 5 16 37 38 16 37 38 2 9 2 9 4 5 4 5 2 7 2 7 24 25 24 25 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 16 35 16 35 21 36 21 36 19 20 19 20 7 37 38 7 37 38 21 39 21 39 20 40 20 40 17 40 17 40 26 47 26 47 27 48 27 48 1 28 1 28 28 49 28 49 27 50 27 50 26 50 26 -142.867 -24.8153 97.3822 38.0179 156.0696 -81.7329 -59.3404 119.9824 119.7234 -60.9537 -17.5099 162.8332 163.3593 -16.2977 -33.4793 -153.0328 85.9701 8.7561 -172.5041 -9.0132 170.6446 14.8071 -164.0071 177.2246 -2.4525 -11.0436 169.2793 -109.0307 127.6203 11.8657 62.6838 -60.6651 -176.4198 -0.2154 -179.9871 -171.6655 8.5628 2.5923 -178.5008 -175.5385 3.3683 2.3944 -177.8387 -176.4696 3.2973 -0.5005 179.3825 178.3877 -1.7293 -55.5907 67.077 -172.9957 64.0976 -173.2347 -53.3074 -176.2347 -53.567 66.3603 -64.4969 56.9342 175.4305 175.2851 -63.2838 55.2125 56.7543 178.1855 -63.3183 178.2133 -2.4993 -1.1117 178.1756 -179.4224 -0.0941 -0.0852 179.2432 -179.6091 1.3301 1.1008 -177.9599 56.2235 179.3085 -61.719 -124.7295 -1.6445 117.3279 -0.3509 179.6526 -179.4006 0.6029 1.0542 179.8243 -178.2623 0.5077 -0.8358 -179.6022 179.1606 0.3943 179.6995 -0.5471 -0.1807 179.5728 -179.8165 0.0281 0.0702 179.9149 -179.9231 0.164 0.3287 -179.5841 0.0684 179.9617 -179.7766 0.1167 -179.9421 0.0494 -0.0296 179.9619 -0.0889 179.9196 -179.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 377.70259999999973 AuxInfo=1/0/N:12,13,21,27,20,28,25,17,15,24,19,16,26,23,11,18,14,22,10,1,8,6,7,9,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,28.1/rA:50ClO1NN2N2NNNNCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s3;s10;s10;s3s5s6;s11;s15;s11;s4s5s8;s7s16;s16;s17s20;s2s7s9;s9;s23;s23;s1s24;s25;s26s27;s12;s12;s12;s13;s13;s13;s15;s17;s19;s19;s20;s21;s6;s6;s7;s8;s8;s9;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.892658 0.000000 7.247744 4.729378 0.000000 6.432777 5.790933 2.505232 0.000000 8.305554 6.847456 2.422931 2.445386 0.000000 9.337353 6.601094 2.429337 4.213994 2.349686 0.000000 6.922319 2.320701 5.460998 6.993918 7.853403 7.115973 0.000000 8.215876 8.045949 4.150134 2.364465 2.379761 4.696634 9.256364 0.000000 5.172544 2.329748 6.064094 6.754851 8.274214 8.201498 2.380426 9.118499 0.000000 6.029070 4.454486 1.559139 1.467765 2.914440 3.851264 5.546872 3.724967 5.504698 0.000000 7.727253 4.287114 1.440883 3.800591 3.719532 2.856832 4.453221 5.529770 5.512038 2.590355 0.000000 6.174645 4.433342 2.508008 2.428721 4.142699 4.845895 5.076963 4.644281 4.819108 1.532845 2.885838 0.000000 4.794343 3.547051 2.490094 2.446273 3.778820 4.586811 5.197849 4.572179 4.942471 1.534621 3.284343 2.549495 0.000000 8.197902 5.970452 1.409587 2.805455 1.338700 1.410831 6.749612 3.577759 7.449501 2.555383 2.485908 3.686585 3.427764 0.000000 7.095731 3.054433 2.451025 4.564324 4.804408 3.935591 3.192987 6.542702 4.452055 3.148950 1.403004 3.315992 3.240723 3.608731 0.000000 7.924376 3.340335 3.734539 5.881029 6.068812 4.878241 2.490293 7.854490 4.377448 4.459376 2.424440 4.325473 4.554081 4.807234 1.398923 0.000000 9.041691 5.418643 2.477751 4.684227 4.285616 3.016788 5.057239 6.111118 6.362407 3.686569 1.408738 3.679837 4.627932 3.072334 2.436934 2.806581 0.000000 7.502830 6.747082 2.763388 1.320322 1.430283 3.640989 7.905574 1.404801 7.916205 2.431504 4.167173 3.535858 3.363390 2.353410 5.143647 6.466680 4.871039 0.000000 7.657673 2.777178 4.955617 6.902753 7.290611 6.183699 1.488586 9.002319 3.738117 5.438893 3.800388 5.270434 5.163201 6.075044 2.506404 1.511666 4.318011 7.605819 0.000000 9.203882 4.695636 4.242180 6.486468 6.431530 4.973802 3.446125 8.274944 5.401630 5.171568 2.801540 4.890057 5.596142 5.134755 2.426674 1.400107 2.429585 6.941250 2.534187 0.000000 9.697266 5.573178 3.745274 5.972629 5.661132 4.162039 4.638696 7.497482 6.307016 4.850204 2.419687 4.613344 5.617356 4.411089 2.796867 2.420614 1.394639 6.249090 3.814686 1.399776 0.000000 5.500565 1.219531 5.202508 6.315281 7.479791 7.139768 1.423266 8.639332 1.421085 4.937862 4.532676 4.540403 4.320466 6.536810 3.302808 3.198823 5.444010 7.340059 2.479368 4.386673 5.373878 0.000000 3.985951 2.916758 6.530058 6.718887 8.511939 8.798135 3.743518 9.037122 1.429248 5.665441 6.270823 5.043640 4.924770 7.876986 5.328536 5.535926 7.262250 7.955374 4.995062 6.630981 7.412183 2.525851 0.000000 2.686887 2.788495 6.174399 6.110706 7.914025 8.413553 4.405379 8.338556 2.486226 5.187387 6.182376 4.900992 4.168032 7.416469 5.305888 5.810092 7.355994 7.311396 5.382567 7.038636 7.721106 2.999669 1.405127 0.000000 4.503070 4.310770 7.702886 7.670399 9.633486 10.031516 4.785200 9.943425 2.423309 6.736205 7.451389 5.925681 6.116976 9.059755 6.586449 6.711812 8.344260 8.956710 6.160502 7.684908 8.442847 3.765639 1.413507 2.446238 0.000000 1.727475 4.130217 7.092542 6.576918 8.560545 9.353687 5.787000 8.643607 3.732438 5.915080 7.298202 5.670248 4.868211 8.250427 6.545012 7.151537 8.500286 7.787528 6.772165 8.367904 8.969830 4.389304 2.399038 1.393347 2.775602 0.000000 3.985500 5.270058 8.439850 8.028206 10.148643 10.811536 6.086031 10.178498 3.707610 7.295109 8.388163 6.569185 6.593250 9.733848 7.609195 7.896219 9.359947 9.328091 7.402601 8.915893 9.593787 4.946533 2.426952 2.813610 1.394886 2.398224 0.000000 2.692260 5.217307 8.182322 7.536808 9.666289 10.517230 6.528303 9.573033 4.239063 6.942716 8.337359 6.469575 6.063439 9.380014 7.609664 8.106832 9.447077 8.796539 7.685940 9.238074 9.848682 5.219001 2.811586 2.449578 2.430690 1.395953 1.398960 0.000000 7.236908 5.320655 2.712887 2.763149 4.138275 4.741647 5.613154 4.616893 5.572539 2.191331 2.974043 1.096765 3.505746 3.692915 3.722682 4.589530 3.347364 3.617712 5.716761 4.841064 4.299035 5.300398 5.918248 5.914358 6.705845 6.686648 7.391517 7.396632 0.000000 6.033988 3.611138 2.849856 3.396801 4.900442 5.189863 4.019779 5.668759 3.846430 2.199083 2.722677 1.092831 2.759724 4.204909 2.733342 3.535224 3.541787 4.478393 4.334164 4.196215 4.194049 3.545236 4.269854 4.331731 5.207354 5.293774 6.028214 6.082388 1.778230 0.000000 5.670380 4.824340 3.467412 2.588865 4.747093 5.791874 5.639607 4.726899 4.904493 2.164353 3.974145 1.101492 2.877193 4.534571 4.288159 5.264191 4.768049 3.842163 6.050128 5.885528 5.665828 4.909501 4.840981 4.640482 5.544730 5.177067 5.996099 5.841555 1.759332 1.772300 0.000000 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8.253457 10.203233 10.379191 7.434432 9.520050 10.421148 4.984077 2.455189 2.838669 1.408341 2.412422 0.000000 2.787241 5.347353 9.306001 9.549031 10.785810 10.924507 6.547683 11.481277 4.270400 8.524429 9.306217 8.221395 7.377208 10.268441 8.251957 8.613636 10.566726 10.480153 7.779168 9.959122 10.856424 5.284681 2.851807 2.478435 2.455462 1.407688 1.414316 0.000000 9.880892 6.513009 2.737076 2.715573 4.385074 4.971551 5.412348 4.816544 6.210265 2.184522 2.936044 1.103197 3.515279 3.895722 3.596256 4.464946 3.382236 3.770790 5.579550 4.765011 4.300240 5.942177 7.064980 7.730778 7.580152 8.755548 8.638305 9.201131 0.000000 8.187611 4.833038 2.864824 3.413539 4.938533 5.184949 3.907096 5.740944 4.448650 2.212861 2.807217 1.102658 2.791494 4.229959 2.711924 3.603602 3.767048 4.521367 4.352432 4.388038 4.457800 4.230442 5.283581 5.945929 5.889647 7.011321 6.979317 7.504782 1.800817 0.000000 8.805419 6.301442 3.462841 2.575968 4.792790 5.804744 5.615155 4.825512 5.708768 2.141490 4.011579 1.102077 2.809684 4.564084 4.315933 5.343184 4.870889 3.894403 6.141878 6.008505 5.806601 5.753477 6.244828 6.855564 6.586796 7.677177 7.456812 7.982868 1.784794 1.795673 0.000000 6.487684 4.023337 2.828458 3.445137 4.253587 4.546374 4.476402 5.381755 4.512482 2.219908 3.353860 2.811326 1.105397 3.694301 3.051681 4.316812 4.761629 4.149054 4.795327 5.473387 5.651639 4.103835 4.880686 4.892532 5.789066 5.798386 6.572897 6.596630 3.813750 2.593712 3.189904 0.000000 7.439177 5.545920 2.739963 2.756918 2.994478 3.882095 6.143722 4.045538 6.285352 2.197646 3.852546 3.514266 1.104575 2.920481 4.096977 5.493634 5.143449 2.968115 6.219664 6.452942 6.303034 5.814545 6.541072 6.354780 7.412972 7.079253 8.037388 7.900708 4.355851 3.809921 3.808572 1.797116 0.000000 7.153786 5.649167 3.479127 2.669434 4.153328 5.302600 5.988321 4.459389 5.683841 2.178107 4.446007 2.814281 1.103841 4.134655 4.544825 5.852718 5.722007 3.522445 6.447619 6.862090 6.804942 5.604172 5.815402 5.869892 6.398141 6.484106 6.970718 7.026320 3.830551 3.136308 2.618022 1.793389 1.787843 0.000000 7.174426 3.034616 2.721082 4.586633 4.870663 4.113450 2.894486 6.542033 4.012029 3.131042 2.178247 3.306272 3.001550 3.770772 1.095107 2.174726 3.443199 5.165576 2.736604 3.434982 3.915458 3.044926 4.915779 5.119778 6.049268 6.365317 7.134120 7.294379 3.905365 2.634319 4.157188 2.205731 3.490041 3.886406 0.000000 11.447093 7.229004 2.680582 4.361928 3.932235 3.069284 6.182688 5.428020 7.884710 3.879567 2.177713 4.086389 5.153425 2.984321 3.437465 3.932173 1.095018 4.384976 5.459187 3.447631 2.182945 7.013018 8.973933 9.397661 9.875910 10.617084 11.045506 11.408266 3.507121 4.335812 5.093324 5.330242 5.404818 6.022393 4.342837 0.000000 8.669634 3.666654 5.921659 7.996431 8.204322 6.781696 2.117376 9.979813 4.364667 6.586820 4.634608 6.159804 6.749007 6.918899 3.458090 2.171461 4.862833 8.607849 1.106378 2.638516 4.051379 3.256432 5.693410 6.243638 6.749645 7.641032 8.064228 8.480359 6.309926 5.216391 7.010065 5.886188 7.294906 7.509886 3.806465 5.939732 0.000000 7.327448 2.314938 5.250085 7.352383 7.357351 5.945774 2.061797 9.242789 3.882550 5.902675 4.206731 5.825118 5.727578 6.114770 2.867902 2.176344 4.858572 7.861379 1.105597 3.266896 4.479188 2.496174 4.987383 5.173693 6.266823 6.551635 7.441633 7.588705 6.229623 4.923079 6.659683 4.779669 6.106688 6.535577 2.799743 5.934601 1.787560 0.000000 10.616803 5.579432 5.372408 7.535392 7.514106 5.961655 3.892782 9.274286 6.217706 6.344508 3.935273 5.940763 7.005925 6.221875 3.440493 2.179798 3.443235 7.987358 2.768162 1.096911 2.182478 5.169290 7.591849 8.196889 8.568732 9.597491 9.922110 10.410185 5.695263 5.286662 6.937039 6.442879 7.504938 7.871373 4.341809 4.353649 2.382757 3.506731 0.000000 12.055413 7.244348 4.640690 6.603861 6.320238 4.912697 5.731556 7.920542 7.873404 5.802018 3.445494 5.583559 6.888821 5.186446 3.916304 3.444674 2.171072 6.816236 4.738074 2.180477 1.095636 6.896143 9.176518 9.746934 10.100824 11.097032 11.413843 11.894162 4.991636 5.385631 6.621057 6.709209 7.274933 7.780986 5.011085 2.512281 4.737448 5.381965 2.512326 0.000000 10.916605 7.665016 3.287217 4.710985 2.479473 1.016876 7.767233 4.669995 9.064849 4.527696 3.826180 5.773793 4.996890 2.049279 4.786670 5.743304 4.038252 3.870145 6.966073 5.875471 5.111026 8.045423 9.794059 9.666199 10.909856 10.680134 11.806370 11.718733 5.816730 6.134083 6.610861 5.354052 4.433692 5.960050 5.079951 3.774617 7.703016 6.827842 6.822399 5.627798 0.000000 9.991085 6.199589 2.614139 4.800877 3.260037 1.016445 6.150786 5.556008 7.652791 4.094167 2.535239 5.070893 4.546373 2.104453 3.246550 4.051318 2.836889 4.419150 5.245151 4.236855 3.703611 6.535468 8.511193 8.471860 9.682446 9.610836 10.683814 10.671731 5.150162 5.139446 6.055570 4.566152 4.254718 5.628502 3.669230 3.032211 5.948430 5.122193 5.171393 4.387916 1.768014 0.000000 7.625704 3.246458 5.573078 7.014438 7.949065 7.214846 1.021265 9.267735 2.519357 5.626818 4.608252 4.795609 5.695776 6.857405 3.435452 2.851413 5.202205 7.944422 2.146759 3.743456 4.846505 2.111972 3.933408 4.902438 4.701716 6.229960 6.092032 6.772894 5.117223 3.710538 5.356006 4.830947 6.526156 6.148931 3.414633 6.210634 2.520526 2.982311 3.940901 5.684216 8.221831 6.644272 0.000000 11.563060 9.693733 4.707308 2.557381 3.271736 5.556489 9.550172 1.015521 9.891594 4.011964 6.044484 4.866817 4.647708 4.366909 7.093900 8.393890 6.565065 2.078513 9.575163 8.764535 7.946075 9.616011 10.258801 10.401567 10.769712 11.028115 11.379475 11.516833 4.924080 5.914260 4.721032 5.735903 4.518400 4.554310 7.056022 6.054415 10.492100 9.812537 9.832567 8.507708 5.659649 6.445178 9.562624 0.000000 11.955012 9.853810 4.602450 3.253833 2.462332 4.636224 9.847880 1.015197 10.449724 4.455427 5.930480 5.626344 5.054583 3.761246 7.083060 8.368677 6.336398 2.074240 9.623922 8.648621 7.735263 9.949443 10.889106 10.894937 11.591072 11.595976 12.249588 12.266122 5.647360 6.578246 5.787916 6.077746 4.610406 5.283920 7.124248 5.728252 10.518807 9.739588 9.717163 8.237878 4.454453 5.626803 9.999010 1.774793 0.000000 6.134009 3.245409 6.673789 7.591367 8.857945 8.512640 2.460604 9.895666 1.022096 6.278217 6.082556 5.438820 5.915702 7.957694 4.918149 4.768608 6.968761 8.651340 3.932377 5.860097 6.874274 2.084478 2.069141 3.372097 2.525529 4.491698 3.930763 4.758946 6.051944 4.389303 5.612860 4.997127 6.791646 6.029613 4.436266 7.915481 4.425841 4.341077 6.133619 7.777685 9.494084 8.065253 2.208310 10.050551 10.714275 0.000000 2.922300 2.170804 6.974844 7.986319 8.597185 8.164540 4.152899 9.895462 2.749160 6.702108 6.758789 6.706652 5.597685 7.826597 5.557454 5.848210 7.999683 8.693718 4.968963 7.243447 8.203165 2.764989 2.181777 1.090755 3.449230 2.188223 3.929408 3.467986 7.640781 5.876632 6.930144 4.567381 5.952075 5.776894 4.585675 8.926723 5.763867 4.476351 7.709343 9.259017 8.951020 7.733815 4.824044 10.217627 10.537781 3.751185 0.000000 5.711564 4.909802 8.260794 8.627535 10.211093 10.248960 4.729738 10.881893 2.641427 7.512519 7.946143 6.642568 6.933820 9.517014 6.907581 6.971405 8.934044 9.781895 6.195565 8.080517 8.995116 4.046111 2.188342 3.455106 1.097324 3.884838 2.172876 3.445366 7.361592 5.769124 6.444769 6.144750 7.819233 6.690825 6.274000 9.792377 6.697440 6.494233 8.392037 9.903204 11.194303 9.931457 4.454746 10.864428 11.772528 2.288612 4.357172 0.000000 4.959884 6.418351 9.918646 9.948352 11.556421 11.835986 6.910546 12.017149 4.597214 8.992821 9.850125 8.340485 8.107479 11.043858 8.855767 9.111573 10.987727 11.053337 8.321271 10.329643 11.204707 5.924870 3.445190 3.933677 2.170008 3.409152 1.095016 2.172955 9.198060 7.624164 7.949245 7.410963 8.844966 7.637669 8.043137 11.800044 8.907075 8.407509 10.711929 12.170137 12.703882 11.608459 6.813141 11.915649 12.900452 4.615220 5.024412 2.494833 0.000000 2.919500 6.352914 10.201002 10.305376 11.549188 11.785971 7.635765 12.142662 5.363257 9.361743 10.281791 9.112657 8.149816 11.109575 9.263969 9.672498 11.569262 11.210786 8.850162 11.027704 11.903531 6.359119 3.944580 3.462890 3.451850 2.182389 2.192752 1.092864 10.114063 8.456719 8.805047 7.436540 8.610990 7.719212 8.280942 12.385602 9.556215 8.622716 11.492700 12.948888 12.542884 11.572532 7.864169 12.139946 12.917676 5.833523 4.364578 4.355147 2.523037 0.000000 0.2225959 0.0783786 0.0661386 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= 311 313 313 313 313 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 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= 23436 NPrTT= 118994 LenC2= 18730 LenP2D= 56517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.27D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 312 312 313 313 313 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1653.54830182852 -1653.49594499841 0.052356830110 -1653.95312131623 -0.457176317823 -1653.92285003521 0.030271281023 -1654.10687926188 -0.184029226670 -1654.14516504282 -0.038285780944 -1654.14650393976 -0.001338896938 -1654.14698865328 -0.000484713527 -1654.14705760890 -0.000068955617 -1654.14729059361 -0.000232984707 -1654.14730234816 -0.000011754555 -1654.14729656180 0.000005786364 -1654.14730542946 -0.000008867655 -1654.14730569777 -0.000000268315 -1654.14730570746 -0.000000009692 -1654.14730570784 -0.000000000379 -1654.14730570791 -0.000000000064 -1654.14730570783 0.000000000076 -1654.14730571 18 1.647777304742e+03 -9.356641941375e+03 3.314217431456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 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. 3.69983910e-01 -2.30145419e+00 5.96790884e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010823794 0.033762114 -0.027154186 -0.019638664 0.036011003 -0.048569359 -0.018764284 -0.003258964 0.001366709 -0.002347932 0.006490486 0.004940081 -0.002382133 0.003701710 0.005101321 0.012320616 0.010952118 -0.001033231 -0.001597959 0.012777528 -0.004677516 0.007187504 -0.007507122 -0.011102525 -0.003873753 0.001712446 -0.008012219 -0.010326391 0.002707323 -0.007586696 -0.004082037 0.015959654 -0.004977231 0.005396766 0.003214462 0.007403484 0.011895583 0.003348125 -0.002859678 0.002900949 0.003949168 0.002911600 0.002982632 0.008010637 -0.005885933 0.008885891 -0.006610183 -0.006205220 -0.006612940 0.004292255 0.004150992 0.000212590 -0.012386603 -0.001857677 0.007129691 -0.008577480 -0.012931469 -0.000250486 -0.006123996 0.001720082 -0.007455049 -0.007838198 0.006071239 0.026859558 -0.046882121 0.051297460 -0.006790926 -0.017449397 0.005399551 -0.009317542 0.000030950 -0.008854334 -0.001244935 -0.002407604 -0.000167757 0.007630163 -0.018228522 0.016180859 0.007863111 0.000447439 0.007080951 0.005656575 0.006463494 0.002418147 -0.005434531 -0.001101214 0.000888315 0.003532965 -0.005588212 -0.002036854 0.000350549 0.002744683 -0.002986781 0.001193731 0.004182548 0.002048456 -0.006165538 0.001623054 -0.003250239 0.001616634 0.002599392 0.002960765 -0.006646699 -0.009626327 0.001845898 -0.001417851 0.001631029 0.000142026 -0.001203960 0.005214821 0.002086621 0.002609530 -0.001602514 0.011364741 0.002035374 -0.006175316 -0.000244283 -0.002427784 -0.001987275 0.002050370 -0.003381578 0.006377709 0.004503038 0.005395439 -0.010699052 -0.000000342 0.004018213 -0.001149568 0.003638352 0.006831702 0.002881513 0.007484598 -0.009292412 -0.003146669 -0.003296550 -0.001629221 -0.000458239 -0.001299813 0.004486638 -0.000324171 0.004606043 0.000468515 -0.005755013 0.003641079 0.002111097 0.000417850 0.001827745 0.001536382 0.003380251 -0.000140628 0.051297460 0.010685203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1654.17238189444 -1654.17245441618 -0.000072521741 -1654.17245611993 -0.000001703749 -1654.17257363004 -0.000117510112 -1654.17258514603 -0.000011515986 -1654.17257698444 0.000008161587 -1654.17258692266 -0.000009938218 -1654.17258722532 -0.000000302658 -1654.17258722628 -0.000000000968 -1654.17258722639 -0.000000000105 -1654.17258722640 -0.000000000008 -1654.17258723 11 1.647070130073e+03 -9.130698081341e+03 3.201458248650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 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. (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 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0.558390 0.571235 0.584051 0.588503 0.591491 0.597232 0.607513 0.615971 0.618234 0.621189 0.631677 0.633783 0.648591 0.661130 0.668743 0.676700 0.691131 0.695270 0.697914 0.699965 0.723037 0.727706 0.745474 0.749793 0.760270 0.771273 0.778024 0.793502 0.796652 0.808109 0.835194 0.844032 0.847108 0.858922 0.866242 0.882783 0.886321 0.897615 0.905780 0.918023 0.927422 0.933828 0.945252 0.956053 0.961056 0.962571 0.969812 0.978521 0.983637 1.000674 1.016846 1.026884 1.030694 1.041056 1.062933 1.072904 1.087830 1.103842 1.104004 1.114974 1.120972 1.135868 1.140561 1.155204 1.172411 1.186761 1.199496 1.215709 1.227515 1.235304 1.252007 1.274541 1.281239 1.309861 1.356217 1.361913 1.385857 1.412522 1.436369 1.440569 1.467143 1.505560 1.528518 1.548322 1.572558 1.734783 5.881990 5.916595 5.919123 8.823534 22.267740 22.320805 22.384822 22.428872 22.479002 22.526939 22.539890 22.550377 22.554467 22.574780 22.616123 22.630998 22.649638 22.651691 22.670763 22.679348 22.708649 22.764541 22.782337 31.461642 31.466885 31.487717 31.507844 31.575829 31.580265 31.601742 41.554644 217.726209 137.016882 29.117496 22.045010 22.045991 22.045330 22.045739 22.046248 22.046023 22.046357 15.959908 15.958645 15.958541 15.957392 15.962445 15.956284 15.956007 15.957439 15.955035 15.956077 15.955593 15.954910 15.954805 15.954361 15.952672 15.955003 15.953415 15.954958 15.955541 21.398068 20.479048 20.497431 20.497594 2.324196 1.795006 2.189591 1.888977 1.931448 1.898181 1.917841 1.695546 1.916731 1.960496 2.246342 1.639233 1.692872 1.705651 1.696081 1.903897 1.673456 1.357299 1.705470 1.709143 1.552674 1.510782 1.562478 1.586681 1.582692 1.526779 1.451737 1.448561 1.517798 1.399856 1.379666 1.353485 1.398708 1.459695 1.480966 1.485267 1.421006 1.335890 1.660448 1.377999 1.408274 1.234255 1.597783 1.175786 1.279293 1.594796 1.817341 1.176419 1.186677 1.172428 1.518671 1.335283 1.201207 1.359156 1.489992 1.364020 1.359918 1.399128 1.597399 1.256912 1.614466 2.400843 1.434758 1.442474 1.789588 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2.276943 2.162363 2.315680 2.549850 2.386620 2.482847 2.203514 2.180012 2.470765 2.322217 2.464044 2.255182 2.321327 2.804416 2.913931 2.167779 2.203987 2.467122 2.239703 2.182498 2.614104 2.604069 2.144925 2.220473 3.129490 2.245563 2.548420 2.465973 2.377241 2.418339 2.460458 2.802295 2.497250 2.915757 2.719922 2.760857 2.531218 2.722471 2.637874 2.624512 2.730154 2.708758 2.611726 2.862373 2.723519 2.910869 2.941901 2.954087 3.006405 3.047358 3.029091 2.982189 2.946435 2.899995 2.820284 2.904157 2.864625 2.979882 2.770644 3.060879 2.805055 2.927545 2.848543 2.722119 2.762573 2.814112 2.693496 2.643204 2.700869 2.632949 2.710785 3.165356 2.635267 2.804677 2.761292 2.956771 2.802286 3.013654 2.998527 2.824833 3.443021 3.052031 3.184405 3.520182 3.150472 3.495910 3.129890 3.953424 3.804171 3.772335 4.267662 5.039881 16.519461 16.525817 16.570163 34.863058 57.408777 57.407076 57.394731 57.396919 57.399353 57.406012 57.409877 57.406517 57.413274 57.412084 57.397429 57.393598 57.391021 57.376016 57.395572 57.397949 57.400175 57.382983 57.385592 80.071779 80.071363 80.073246 80.073114 80.073142 80.069754 80.070429 105.845042 561.930492 1.647070130073D+03 PT18095.300S 2018-04-16T05:20:43.000+02:00 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 O N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.016289 -0.272360 -0.316842 -0.076891 -0.159973 -0.600634 -0.376475 -0.578764 -0.510067 0.202136 0.375891 -0.732589 -0.689781 0.164782 -0.466868 0.494504 -0.373656 -0.059544 -0.595588 -0.469696 -0.211910 0.301990 0.508056 -0.256388 -0.485137 -0.146819 -0.171541 -0.274544 0.233826 0.224406 0.251220 0.228287 0.231339 0.235567 0.282880 0.274823 0.231165 0.258237 0.241362 0.230719 0.326626 0.315062 0.281291 0.303845 0.305523 0.298796 0.321493 0.229443 0.232106 0.256978 0.00000 -14.01548 -13.98796 -13.96390 -13.94408 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97461 1.01031 1.08773 0.92984 1.80259 1.79876 1.78621 0.22759 0.22792 0.22865 0.91843 0.86932 0.71211 0.97030 0.89915 0.65488 1.13250 0.85921 0.96981 0.86278 1.21076 1.15850 1.01897 0.43254 0.41405 0.23372 1.15913 0.83104 0.80751 0.76060 1.07194 0.94227 1.07465 0.26227 0.11028 0.29907 1.15969 0.83043 0.87087 0.74921 0.92477 0.96412 1.05286 0.05714 0.20679 0.27561 1.15963 0.83049 0.87106 0.72859 1.03647 0.93527 0.99652 0.33567 0.08123 0.19433 1.15905 0.83134 0.81965 0.73309 1.07860 1.04651 1.03368 0.33927 0.27098 0.31294 1.15912 0.83121 0.81779 0.71628 1.05808 1.09018 0.96879 0.30144 0.31508 0.15819 1.15906 0.83137 0.82029 0.72550 1.04536 1.05176 1.05733 0.30084 0.33306 0.28940 1.15908 0.83120 0.81732 0.74580 1.06496 1.07931 0.98841 0.30124 0.32589 0.18401 1.17458 0.81389 0.74837 0.48815 0.84553 0.78644 0.84286 -0.02567 0.04409 0.09061 1.17437 0.81397 0.75746 0.37519 0.93357 0.82151 0.81642 -0.12962 -0.11050 0.18041 1.17424 0.81420 0.72711 0.69827 0.91717 0.92231 0.87723 0.22570 0.20593 0.16991 1.17427 0.81422 0.72783 0.68402 0.88432 0.91127 0.90945 0.16701 0.19697 0.20451 1.17443 0.81434 0.78271 0.17386 0.82571 0.88148 0.82196 0.17837 0.03194 0.10785 1.17435 0.81384 0.74835 0.58186 0.91793 0.92914 0.77796 0.17363 0.16004 0.22763 1.17441 0.81396 0.75668 0.38801 0.89201 0.91691 0.77281 -0.13988 -0.31328 0.18919 1.17439 0.81401 0.75292 0.55281 0.92801 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0.25247 0.50778 0.25991 0.51282 0.21463 0.51276 0.22309 0.51433 0.25526 0.50225 0.22768 0.51559 0.24725 0.51540 0.25473 0.48720 0.17788 0.48925 0.17142 0.49705 0.21676 0.49138 0.19251 0.49060 0.18884 0.49868 0.20760 0.49962 0.16708 0.51531 0.26368 0.51504 0.25372 0.51133 0.23106 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 O N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.066232 -0.292838 -0.318772 -0.091490 -0.169250 -0.625115 -0.416164 -0.613970 -0.497210 0.191137 0.367222 -0.732061 -0.673880 0.207359 -0.504721 0.549183 -0.377135 -0.019289 -0.551544 -0.484859 -0.204163 0.301126 0.510907 -0.292348 -0.471479 -0.079873 -0.176095 -0.274762 0.235546 0.213325 0.243758 0.205608 0.237555 0.232312 0.272545 0.264151 0.230410 0.270079 0.237169 0.229874 0.334918 0.339325 0.286190 0.316109 0.320560 0.293717 0.333294 0.221013 0.231247 0.257609 0.00000 -4.92884769e-01 -2.02221850e+00 1.48384752e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2528 -5.1400 3.7716 6.4972 -164.2525 -157.4187 -170.5335 1.8144 28.2726 -1.9514 -0.1843 6.6495 -6.4653 1.8144 28.2726 -1.9514 -209.2488 -51.1424 49.1876 -82.4845 20.8512 93.0973 -49.3863 -18.6181 47.8108 -9.1021 -14405.4229 -4208.5981 -1572.1570 -249.2469 1113.6477 -436.3090 92.4769 690.3564 42.9338 -2911.4322 -2690.2097 -1060.7200 162.3760 118.7044 -110.6229 0 -1654.1725872 8.238E-9 5.683E-6 -0.1369893,4.9437614,-4.8067721,1.3489484,21.0200147,-1.4508204 C01 [X(C19H22Cl1N7O1)] -0.4928848 -2.0222185 1.4838475 @ 0.000001261 0.000004946 -0.000001459 0.000000048 -0.000000842 0.000011245 0.000010597 -0.000010371 0.000014035 -0.000006436 -0.000000760 -0.000012036 -0.000001219 -0.000012205 -0.000002277 0.000002681 0.000005821 -0.000002631 -0.000001284 0.000003365 -0.000006538 -0.000004601 -0.000006701 0.000012916 0.000010510 -0.000002463 0.000000698 0.000008099 0.000001023 0.000003524 0.000001555 0.000002936 -0.000004844 -0.000002168 -0.000000314 0.000001988 -0.000009048 0.000001648 -0.000001502 -0.000013359 0.000016437 -0.000009694 -0.000005275 0.000000172 0.000001277 -0.000001452 0.000007012 -0.000005254 -0.000000756 -0.000003225 -0.000003076 0.000019787 0.000005228 0.000024173 0.000001770 0.000002375 -0.000003066 -0.000000932 -0.000000483 -0.000007531 -0.000001269 -0.000001074 -0.000005840 -0.000007821 0.000001982 -0.000018539 -0.000006817 0.000003583 -0.000001143 0.000005819 -0.000010307 0.000004288 -0.000001940 0.000001002 -0.000000392 -0.000000271 -0.000001158 0.000005800 0.000004202 -0.000003385 -0.000002320 -0.000001202 -0.000002259 0.000006237 0.000001164 -0.000003614 0.000000528 -0.000000812 -0.000001387 0.000000331 0.000002786 -0.000004954 0.000005381 0.000002185 -0.000001461 0.000005272 0.000002311 0.000001363 0.000006926 0.000001243 -0.000000739 0.000005928 0.000001959 0.000001975 -0.000001234 -0.000000105 0.000000851 -0.000000914 -0.000001713 0.000002300 -0.000003859 -0.000003123 0.000000565 -0.000008415 -0.000000666 0.000000225 -0.000007676 -0.000001107 0.000001049 -0.000005763 -0.000001942 0.000003386 -0.000000797 -0.000003133 0.000004273 0.000000416 0.000001529 -0.000004981 -0.000003870 -0.000000129 0.000002407 0.000005061 0.000001618 0.000003181 0.000004129 0.000001812 -0.000005447 -0.000004087 -0.000002794 0.000007588 -0.000000439 -0.000000980 -0.000003425 0.000000127 -0.000000445 -0.000005387 0.000002224 -0.000000137 0.000000253 0.000002695 377.70259999999973 AuxInfo=1/0/N:12,13,21,27,20,28,25,17,15,24,19,16,26,23,11,18,14,22,10,1,8,6,7,9,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,28.1/rA:50ClO1NN2N2NNNNCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s3;s10;s10;s3s5s6;s11;s15;s11;s4s5s8;s7s16;s16;s17s20;s2s7s9;s9;s23;s23;s1s24;s25;s26s27;s12;s12;s12;s13;s13;s13;s15;s17;s19;s19;s20;s21;s6;s6;s7;s8;s8;s9;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000286793 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H22ClN7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.70259999999973 0 1 AuxInfo=1/0/N:12,13,21,27,20,28,25,17,15,24,19,16,26,23,11,18,14,22,10,1,8,6,7,9,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,28.1/rA:50ClO1NN2N2NNNNCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s3;s10;s10;s3s5s6;s11;s15;s11;s4s5s8;s7s16;s16;s17s20;s2s7s9;s9;s23;s23;s1s24;s25;s26s27;s12;s12;s12;s13;s13;s13;s15;s17;s19;s19;s20;s21;s6;s6;s7;s8;s8;s9;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12357.inp" -scrdir="/scratch/" chk=000286793-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 000286793 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 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000053 0.078179 0.024291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.647470e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2627.9971398985 332 772 332 105 105 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 0 377.70259999999973 AuxInfo=1/0/N:12,13,21,27,20,28,25,17,15,24,19,16,26,23,11,18,14,22,10,1,8,6,7,9,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,28.1/rA:50ClO1NN2N2NNNNCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s3;s10;s10;s3s5s6;s11;s15;s11;s4s5s8;s7s16;s16;s17s20;s2s7s9;s9;s23;s23;s1s24;s25;s26s27;s12;s12;s12;s13;s13;s13;s15;s17;s19;s19;s20;s21;s6;s6;s7;s8;s8;s9;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.062130 0.000000 9.185518 5.716862 0.000000 9.707359 7.267570 2.478411 0.000000 10.351061 7.656539 2.410914 2.453857 0.000000 10.269906 6.800016 2.382962 4.174031 2.329966 0.000000 7.043374 2.336840 5.359301 6.995011 7.678896 6.784895 0.000000 11.342908 9.253535 4.082064 2.347788 2.333411 4.630263 9.173647 0.000000 5.273376 2.365378 6.424803 7.439121 8.521364 8.115235 2.343320 9.674971 0.000000 8.670327 5.831458 1.548718 1.475316 2.845730 3.749404 5.544401 3.670697 6.083274 0.000000 9.274977 5.143443 1.437411 3.754101 3.701246 2.820196 4.401991 5.442795 5.902793 2.625600 0.000000 8.836340 5.770861 2.528040 2.430658 4.240530 4.905736 4.979260 4.751712 5.481681 1.540293 2.922042 0.000000 7.288028 5.124286 2.523182 2.471516 3.463193 4.283119 5.436469 4.324232 5.516637 1.554223 3.478961 2.556433 0.000000 9.853066 6.642101 1.395523 2.794265 1.337698 1.380813 6.546562 3.521814 7.622074 2.491283 2.471029 3.763427 3.200551 0.000000 8.228379 3.794907 2.487284 4.646029 4.794921 3.780510 3.065965 6.542031 4.664133 3.264258 1.416225 3.307245 3.615423 3.567368 0.000000 8.697185 3.806694 3.784689 5.950854 6.075868 4.773351 2.505837 7.848752 4.633612 4.595167 2.463991 4.357412 4.982032 4.794888 1.416888 0.000000 10.612506 6.218665 2.471811 4.538615 4.285567 3.162674 5.125751 5.950561 6.916721 3.705418 1.423781 3.788801 4.803056 3.120611 2.449390 2.837359 0.000000 10.343099 7.926846 2.716652 1.327216 1.414226 3.588141 7.816561 1.383918 8.412200 2.382290 4.105634 3.614642 3.157057 2.318934 5.163739 6.485325 4.750286 0.000000 7.885056 2.838786 5.032907 7.066068 7.309999 6.020173 1.472227 9.066944 3.725050 5.625987 3.856529 5.298515 5.682015 6.057191 2.546483 1.527120 4.364420 7.686467 0.000000 10.106191 5.166887 4.275562 6.463832 6.436243 4.972391 3.635324 8.196968 5.872122 5.277091 2.838372 4.973715 5.971684 5.148244 2.445305 1.415029 2.450820 6.899694 2.559563 0.000000 10.978217 6.223442 3.762464 5.862957 5.667086 4.276061 4.816722 7.354041 6.902856 4.914023 2.454233 4.737152 5.895283 4.454748 2.820673 2.452599 1.408967 6.151735 3.858499 1.415835 0.000000 5.646890 1.268627 5.683795 7.110115 7.826822 7.104665 1.397228 9.263525 1.406615 5.664674 5.005389 5.273254 5.170854 6.801401 3.649837 3.507977 5.989288 7.932718 2.496128 4.809999 5.906657 0.000000 4.099624 2.991201 7.216251 7.944176 9.097085 8.895780 3.714449 10.102132 1.420122 6.685427 6.913540 6.205823 5.846234 8.333576 5.736487 5.896338 8.051028 8.915894 5.015150 7.195616 8.171455 2.538224 0.000000 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0.000000 6.487684 4.023337 2.828457 3.445137 4.253587 4.546374 4.476402 5.381755 4.512483 2.219907 3.353861 2.811326 1.105396 3.694301 3.051681 4.316811 4.761629 4.149054 4.795326 5.473387 5.651639 4.103835 4.880687 4.892533 5.789066 5.798387 6.572897 6.596630 3.813750 2.593712 3.189904 0.000000 7.439176 5.545919 2.739963 2.756919 2.994478 3.882096 6.143722 4.045538 6.285351 2.197647 3.852546 3.514266 1.104576 2.920482 4.096977 5.493633 5.143448 2.968116 6.219663 6.452942 6.303034 5.814544 6.541072 6.354780 7.412972 7.079252 8.037388 7.900708 4.355851 3.809920 3.808572 1.797115 0.000000 7.153785 5.649166 3.479128 2.669435 4.153328 5.302601 5.988321 4.459389 5.683841 2.178107 4.446008 2.814282 1.103842 4.134656 4.544825 5.852718 5.722006 3.522446 6.447618 6.862090 6.804942 5.604171 5.815401 5.869891 6.398140 6.484106 6.970717 7.026320 3.830551 3.136308 2.618023 1.793389 1.787843 0.000000 7.174426 3.034616 2.721081 4.586633 4.870662 4.113450 2.894486 6.542032 4.012030 3.131041 2.178247 3.306271 3.001549 3.770772 1.095107 2.174726 3.443198 5.165576 2.736604 3.434982 3.915458 3.044925 4.915779 5.119779 6.049268 6.365318 7.134120 7.294379 3.905364 2.634319 4.157187 2.205731 3.490040 3.886406 0.000000 11.447092 7.229004 2.680582 4.361928 3.932234 3.069283 6.182689 5.428020 7.884710 3.879567 2.177712 4.086390 5.153424 2.984320 3.437465 3.932173 1.095018 4.384975 5.459187 3.447631 2.182946 7.013018 8.973933 9.397661 9.875910 10.617085 11.045506 11.408267 3.507121 4.335812 5.093324 5.330242 5.404817 6.022393 4.342837 0.000000 8.669634 3.666655 5.921659 7.996432 8.204322 6.781696 2.117377 9.979814 4.364668 6.586820 4.634608 6.159805 6.749007 6.918899 3.458091 2.171462 4.862833 8.607849 1.106378 2.638516 4.051379 3.256433 5.693410 6.243639 6.749646 7.641033 8.064229 8.480360 6.309926 5.216392 7.010065 5.886188 7.294906 7.509887 3.806465 5.939733 0.000000 7.327448 2.314939 5.250084 7.352384 7.357351 5.945775 2.061797 9.242789 3.882550 5.902674 4.206731 5.825118 5.727577 6.114770 2.867902 2.176344 4.858571 7.861379 1.105596 3.266896 4.479187 2.496174 4.987383 5.173693 6.266824 6.551636 7.441634 7.588705 6.229623 4.923079 6.659683 4.779669 6.106688 6.535577 2.799744 5.934601 1.787560 0.000000 10.616802 5.579432 5.372408 7.535393 7.514106 5.961655 3.892782 9.274287 6.217706 6.344508 3.935273 5.940764 7.005925 6.221875 3.440493 2.179798 3.443235 7.987359 2.768162 1.096911 2.182478 5.169289 7.591849 8.196889 8.568732 9.597491 9.922110 10.410186 5.695263 5.286662 6.937039 6.442879 7.504938 7.871374 4.341810 4.353650 2.382756 3.506731 0.000000 12.055413 7.244348 4.640690 6.603861 6.320238 4.912697 5.731557 7.920542 7.873405 5.802017 3.445493 5.583560 6.888821 5.186446 3.916304 3.444675 2.171073 6.816236 4.738074 2.180477 1.095636 6.896143 9.176517 9.746934 10.100824 11.097033 11.413843 11.894162 4.991636 5.385631 6.621057 6.709209 7.274933 7.780986 5.011085 2.512281 4.737448 5.381965 2.512327 0.000000 10.916605 7.665016 3.287217 4.710985 2.479474 1.016876 7.767233 4.669995 9.064849 4.527696 3.826180 5.773794 4.996890 2.049279 4.786670 5.743304 4.038252 3.870145 6.966073 5.875471 5.111026 8.045423 9.794059 9.666199 10.909856 10.680135 11.806371 11.718733 5.816730 6.134083 6.610861 5.354052 4.433692 5.960051 5.079951 3.774616 7.703016 6.827842 6.822399 5.627798 0.000000 9.991084 6.199588 2.614139 4.800878 3.260037 1.016445 6.150786 5.556008 7.652791 4.094167 2.535239 5.070894 4.546374 2.104453 3.246549 4.051318 2.836889 4.419151 5.245151 4.236855 3.703612 6.535467 8.511193 8.471861 9.682446 9.610836 10.683814 10.671732 5.150162 5.139446 6.055570 4.566152 4.254718 5.628503 3.669230 3.032210 5.948430 5.122193 5.171393 4.387915 1.768014 0.000000 7.625703 3.246458 5.573077 7.014439 7.949065 7.214846 1.021265 9.267736 2.519357 5.626818 4.608253 4.795610 5.695776 6.857405 3.435453 2.851413 5.202204 7.944422 2.146758 3.743457 4.846504 2.111972 3.933408 4.902438 4.701716 6.229960 6.092032 6.772894 5.117224 3.710538 5.356006 4.830947 6.526156 6.148931 3.414633 6.210634 2.520526 2.982311 3.940901 5.684216 8.221831 6.644272 0.000000 11.563059 9.693732 4.707308 2.557380 3.271736 5.556488 9.550172 1.015520 9.891595 4.011964 6.044484 4.866817 4.647708 4.366909 7.093900 8.393889 6.565064 2.078513 9.575162 8.764534 7.946075 9.616011 10.258801 10.401567 10.769712 11.028115 11.379475 11.516834 4.924080 5.914260 4.721032 5.735903 4.518400 4.554311 7.056021 6.054415 10.492100 9.812537 9.832567 8.507707 5.659648 6.445178 9.562625 0.000000 11.955012 9.853810 4.602451 3.253832 2.462332 4.636224 9.847880 1.015196 10.449724 4.455427 5.930480 5.626343 5.054583 3.761246 7.083060 8.368677 6.336397 2.074239 9.623921 8.648621 7.735263 9.949443 10.889106 10.894937 11.591071 11.595976 12.249587 12.266122 5.647359 6.578245 5.787916 6.077745 4.610406 5.283920 7.124247 5.728251 10.518807 9.739588 9.717163 8.237878 4.454453 5.626803 9.999010 1.774792 0.000000 6.134009 3.245409 6.673788 7.591367 8.857945 8.512640 2.460603 9.895666 1.022097 6.278217 6.082556 5.438819 5.915701 7.957694 4.918149 4.768608 6.968760 8.651339 3.932376 5.860097 6.874273 2.084479 2.069142 3.372098 2.525529 4.491699 3.930763 4.758946 6.051944 4.389303 5.612860 4.997127 6.791645 6.029613 4.436266 7.915481 4.425841 4.341077 6.133618 7.777685 9.494084 8.065253 2.208310 10.050551 10.714274 0.000000 2.922299 2.170803 6.974843 7.986319 8.597184 8.164540 4.152899 9.895461 2.749160 6.702108 6.758789 6.706651 5.597684 7.826597 5.557454 5.848210 7.999683 8.693717 4.968963 7.243447 8.203164 2.764989 2.181777 1.090755 3.449230 2.188223 3.929408 3.467987 7.640781 5.876632 6.930143 4.567380 5.952074 5.776893 4.585675 8.926723 5.763867 4.476351 7.709343 9.259017 8.951020 7.733814 4.824044 10.217627 10.537780 3.751185 0.000000 5.711563 4.909802 8.260794 8.627536 10.211093 10.248961 4.729737 10.881894 2.641427 7.512519 7.946144 6.642568 6.933819 9.517015 6.907581 6.971405 8.934044 9.781895 6.195565 8.080517 8.995116 4.046111 2.188341 3.455106 1.097323 3.884838 2.172876 3.445366 7.361593 5.769124 6.444769 6.144750 7.819233 6.690825 6.274000 9.792377 6.697441 6.494233 8.392037 9.903204 11.194303 9.931457 4.454746 10.864429 11.772528 2.288613 4.357172 0.000000 4.959883 6.418351 9.918646 9.948352 11.556420 11.835986 6.910546 12.017148 4.597214 8.992821 9.850125 8.340485 8.107478 11.043857 8.855767 9.111572 10.987726 11.053337 8.321271 10.329643 11.204707 5.924870 3.445190 3.933677 2.170008 3.409152 1.095016 2.172955 9.198060 7.624164 7.949244 7.410963 8.844966 7.637668 8.043136 11.800044 8.907075 8.407509 10.711928 12.170136 12.703882 11.608459 6.813141 11.915649 12.900452 4.615221 5.024412 2.494832 0.000000 2.919500 6.352913 10.201002 10.305377 11.549187 11.785971 7.635764 12.142661 5.363257 9.361743 10.281791 9.112657 8.149816 11.109575 9.263970 9.672498 11.569261 11.210786 8.850161 11.027705 11.903531 6.359119 3.944580 3.462890 3.451850 2.182389 2.192752 1.092864 10.114063 8.456719 8.805047 7.436540 8.610990 7.719212 8.280942 12.385602 9.556215 8.622716 11.492700 12.948888 12.542884 11.572532 7.864169 12.139947 12.917676 5.833523 4.364578 4.355147 2.523037 0.000000 C19H22ClN7O 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 0 377.70259999999973 AuxInfo=1/0/N:12,13,21,27,20,28,25,17,15,24,19,16,26,23,11,18,14,22,10,1,8,6,7,9,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.2,26.2,28.1/rA:50ClO1NN2N2NNNNCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s3;s10;s10;s3s5s6;s11;s15;s11;s4s5s8;s7s16;s16;s17s20;s2s7s9;s9;s23;s23;s1s24;s25;s26s27;s12;s12;s12;s13;s13;s13;s15;s17;s19;s19;s20;s21;s6;s6;s7;s8;s8;s9;s24;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2225959 0.0783786 0.0661386 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= 23436 NPrTT= 118994 LenC2= 18730 LenP2D= 56517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.27D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 311 311 312 312 312 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1653.58868837352 -1653.46376557144 0.124922802079 -1653.95228871820 -0.488523146756 -1653.97294337162 -0.020654653427 -1654.15609545544 -0.183152083817 -1654.16930438873 -0.013208933286 -1654.17226426281 -0.002959874087 -1654.17259159060 -0.000327327793 -1654.17263557321 -0.000043982610 -1654.17256063542 0.000074937797 -1654.17257461572 -0.000013980307 -1654.17256736273 0.000007252998 -1654.17257683961 -0.000009476885 -1654.17257711546 -0.000000275852 -1654.17257712167 -0.000000006210 -1654.17257712186 -0.000000000189 -1654.17257712195 -0.000000000088 -1654.17257712194 0.000000000007 -1654.17257712 18 1.647070226688e+03 -9.130698059059e+03 3.201458115351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 939524096 MDV= 939297439 LenX= 939297439 LenY= 939186774 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= 939523260 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= 670000000 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= 2.38D-14 1.00D-09 XBig12= 6.22D+02 1.23D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.33D+02 2.22D+00. 150 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 5.68D-01 1.08D-01. 150 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 5.15D-04 1.64D-03. 109 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 7.97D-08 2.42D-05. 13 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 1.03D-11 2.22D-07. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 3.85D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 725 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.304 -21.768 306.624 -13.548 -2.832 224.585 501.647 -40.664 562.621 -26.212 -19.781 454.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9302.400S 2018-04-16T05:59:49.000+02:00 -100.69542 -18.74415 -14.05499 -14.04072 -14.02735 -14.01548 -13.98796 -13.96391 -13.94409 -10.04423 -10.00650 -9.97229 -9.97092 -9.96793 -9.96594 -9.95798 -9.95005 -9.92973 -9.92201 -9.92105 -9.91964 -9.91904 -9.91767 -9.91566 -9.91546 -9.91141 -9.87442 -9.87208 -9.17446 -7.00022 -6.98655 -6.98611 -0.97504 -0.92313 -0.88107 -0.85818 -0.85628 -0.83408 -0.80332 -0.79342 -0.77475 -0.76730 -0.75594 -0.71286 -0.68924 -0.68691 -0.67568 -0.67260 -0.63970 -0.61295 -0.59048 -0.58870 -0.56448 -0.56156 -0.55058 -0.54888 -0.54776 -0.52109 -0.50612 -0.48946 -0.48637 -0.48161 -0.46018 -0.45524 -0.44843 -0.43947 -0.42974 -0.41839 -0.41797 -0.41174 -0.40233 -0.39812 -0.39687 -0.39209 -0.38712 -0.38284 -0.38130 -0.37045 -0.36066 -0.35105 -0.34586 -0.34198 -0.33953 -0.33514 -0.32837 -0.32455 -0.32285 -0.31678 -0.31219 -0.30432 -0.30284 -0.29796 -0.26929 -0.26165 -0.25338 -0.24449 -0.23868 -0.22821 -0.22652 -0.22216 -0.20892 -0.20166 -0.19231 -0.17204 -0.16285 -0.05838 -0.05594 -0.04856 -0.04704 -0.01374 -0.01018 0.00366 0.01898 0.06085 0.06269 0.06863 0.07205 0.07663 0.08962 0.09295 0.09439 0.09776 0.10302 0.10834 0.11617 0.11709 0.12191 0.12517 0.12820 0.13237 0.13445 0.13761 0.14348 0.14434 0.14785 0.15828 0.16818 0.17187 0.17872 0.18164 0.18521 0.18612 0.19238 0.19632 0.20115 0.20659 0.20799 0.21260 0.21894 0.22347 0.22721 0.24031 0.25002 0.25251 0.25702 0.25780 0.26158 0.26921 0.27402 0.27969 0.28088 0.29265 0.29793 0.30321 0.30691 0.31053 0.31478 0.31630 0.31859 0.32747 0.32840 0.33357 0.34002 0.34334 0.34621 0.35389 0.35457 0.35932 0.36387 0.36604 0.37201 0.37522 0.38007 0.38513 0.38628 0.39071 0.39199 0.39658 0.39772 0.40093 0.40614 0.40844 0.41563 0.41899 0.42230 0.42856 0.42998 0.44110 0.44383 0.45562 0.45891 0.46872 0.47180 0.47841 0.48421 0.49650 0.49796 0.50502 0.51334 0.51766 0.52383 0.52730 0.53419 0.55077 0.55839 0.57124 0.58405 0.58852 0.59149 0.59724 0.60752 0.61597 0.61823 0.62119 0.63169 0.63380 0.64859 0.66116 0.66874 0.67671 0.69113 0.69526 0.69792 0.69997 0.72305 0.72771 0.74547 0.74980 0.76028 0.77127 0.77802 0.79348 0.79664 0.80810 0.83517 0.84402 0.84710 0.85893 0.86625 0.88280 0.88632 0.89762 0.90577 0.91802 0.92742 0.93381 0.94525 0.95605 0.96104 0.96256 0.96981 0.97851 0.98365 1.00066 1.01684 1.02688 1.03071 1.04104 1.06294 1.07290 1.08784 1.10385 1.10399 1.11497 1.12097 1.13586 1.14056 1.15519 1.17241 1.18675 1.19949 1.21571 1.22751 1.23530 1.25199 1.27455 1.28123 1.30989 1.35620 1.36189 1.38587 1.41253 1.43636 1.44056 1.46713 1.50555 1.52849 1.54828 1.57257 1.73477 5.88202 5.91662 5.91914 8.82356 22.26774 22.32081 22.38482 22.42887 22.47900 22.52694 22.53989 22.55038 22.55447 22.57478 22.61612 22.63100 22.64964 22.65169 22.67076 22.67935 22.70865 22.76454 22.78234 31.46164 31.46688 31.48772 31.50784 31.57582 31.58026 31.60173 41.55465 217.72622 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 O N N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.066278 -0.292841 -0.318881 -0.091464 -0.169247 -0.625149 -0.416039 -0.614022 -0.497152 0.191244 0.367332 -0.732069 -0.673892 0.207358 -0.504669 0.549093 -0.377147 -0.019252 -0.551627 -0.484823 -0.204162 0.301036 0.510893 -0.292458 -0.471445 -0.079728 -0.176102 -0.274848 0.235571 0.213336 0.243782 0.205598 0.237514 0.232287 0.272522 0.264156 0.230418 0.270094 0.237162 0.229877 0.334922 0.339320 0.286176 0.316111 0.320562 0.293721 0.333310 0.221001 0.231255 0.257642 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 26 27 28 Cl O N N N N N N N C C C C C C C C C C C C C C C C C C C -0.066278 -0.292841 -0.318881 -0.091464 -0.169247 0.049093 -0.129863 0.022652 -0.203431 0.191244 0.367332 -0.039380 0.001507 0.207358 -0.232148 0.549093 -0.112991 -0.019252 -0.051116 -0.247661 0.025716 0.301036 0.510893 0.040852 -0.250444 -0.079728 0.055153 -0.017206 0.00000 -6.83026906e-01 2.03172960e+00 -1.39262662e+00 3.13303710e+02 -2.17675299e+01 3.06624073e+02 -1.35476570e+01 -2.83214527e+00 2.24584522e+02 -5.5431 -2.3092 -0.4052 -0.0010 0.0004 0.0012 3.8725 14.8896 16.6058 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 -4.4476 14.6182 16.0826 31.1081 42.0954 48.5416 73.9260 81.3437 86.8909 110.3348 126.3642 158.0491 178.0509 184.6636 192.3324 204.6133 223.2431 232.8209 242.4077 253.7633 262.2977 271.1216 296.0019 311.2319 318.4599 331.0245 360.6729 366.9501 372.2256 381.6710 393.1941 400.2910 420.2600 440.8093 444.6509 464.9438 488.2185 503.6209 518.8877 521.1459 526.4432 549.5843 552.8801 563.9316 595.3845 599.5240 617.5450 643.0137 668.1925 678.3818 682.9329 687.9493 700.8198 710.6208 717.8189 726.4331 776.5072 802.1572 814.4807 844.3165 864.4673 874.0949 881.8624 909.5221 910.2223 919.9947 920.3941 930.9838 946.6259 960.5349 975.8008 978.9075 983.7666 987.8436 994.9653 1022.1267 1053.8843 1072.0556 1082.8597 1093.4077 1103.5579 1109.1726 1121.4304 1133.0981 1177.8831 1178.8768 1181.9402 1192.8706 1206.4370 1238.9649 1245.8408 1259.6747 1282.5369 1284.7115 1304.0634 1355.1502 1369.6098 1375.8531 1382.2465 1387.2449 1400.5603 1418.5167 1426.6320 1442.6566 1448.4419 1459.6742 1462.3867 1467.1489 1467.9054 1472.3608 1478.2036 1486.4500 1508.4116 1536.0767 1568.6387 1588.5004 1588.7244 1602.7385 1612.0439 1613.1256 1618.5839 1640.9328 2982.7587 2996.7226 3001.1471 3056.3395 3080.5264 3093.9235 3103.2968 3111.6438 3117.7389 3121.9884 3141.9008 3151.5770 3152.2444 3163.0884 3181.1361 3197.9176 3528.3808 3546.9119 3550.7870 3568.1547 3705.6548 3730.3795 9.3272 5.6794 4.4713 4.8667 5.3220 7.9598 5.0356 4.7383 6.3028 4.8222 3.9462 4.2540 5.2703 3.7586 3.6420 1.6281 2.4570 3.5042 1.5517 2.1096 3.8044 3.5421 3.2591 2.9064 2.9048 3.6653 4.5687 2.0397 1.5358 2.7757 1.2064 3.1641 2.5408 2.7968 2.7201 3.4885 2.4948 2.3356 5.0970 1.3014 1.4635 2.9780 4.9174 3.0456 1.4553 5.6200 5.1689 5.4605 7.3056 6.8059 2.1391 6.3586 7.3595 2.3083 4.7598 9.7984 1.5177 1.6258 3.5323 5.2183 3.0871 1.4160 5.5808 1.5638 1.5588 1.4170 1.5614 2.4505 1.8169 1.3319 2.7020 5.8740 1.3640 2.5533 2.1736 2.6749 2.8542 2.2112 2.1804 1.5896 1.9439 2.3214 2.1406 2.0501 1.1170 1.0842 2.1017 3.2610 1.7624 1.6680 2.1965 2.1284 1.4918 3.4769 1.2992 1.4618 1.2270 5.9414 5.4019 1.3066 3.6002 3.0831 3.3562 3.2402 1.0605 1.0750 1.1921 1.1190 2.1883 1.8822 1.2406 1.7584 2.4097 2.5022 1.8495 5.3630 5.8742 3.0268 4.7186 4.0700 2.1153 4.3294 1.0352 1.0609 1.0351 1.1012 1.0999 1.0998 1.1005 1.0994 1.0891 1.0874 1.0916 1.0917 1.0923 1.0986 1.0971 1.0933 1.0764 1.0772 1.0444 1.0437 1.1052 1.1058 0.0001 0.0007 0.0007 0.0028 0.0056 0.0111 0.0162 0.0185 0.0280 0.0346 0.0371 0.0626 0.0984 0.0755 0.0794 0.0402 0.0721 0.1119 0.0537 0.0800 0.1542 0.1534 0.1682 0.1659 0.1736 0.2366 0.3502 0.1618 0.1254 0.2382 0.1099 0.2987 0.2644 0.3202 0.3169 0.4443 0.3504 0.3490 0.8086 0.2082 0.2390 0.5300 0.8856 0.5707 0.3039 1.1901 1.1614 1.3302 1.9218 1.8454 0.5878 1.7731 2.1297 0.6868 1.4450 3.0465 0.5392 0.6164 1.3806 2.1917 1.3592 0.6374 2.5571 0.7622 0.7609 0.7066 0.7793 1.2514 0.9592 0.7240 1.5159 3.3164 0.7778 1.4680 1.2678 1.6465 1.8677 1.4973 1.5064 1.1197 1.3948 1.6827 1.5861 1.5508 0.9131 0.8877 1.7299 2.7340 1.5114 1.5086 2.0086 1.9899 1.4458 3.3811 1.3017 1.5816 1.3560 6.6265 6.0809 1.4815 4.1608 3.6552 4.0246 3.9733 1.3109 1.3495 1.5020 1.4192 2.7781 2.4040 1.5972 2.2892 3.2304 3.4785 2.6814 7.9732 8.7357 4.5809 7.2247 6.2399 3.2651 6.8685 5.4265 5.6132 5.4930 6.0604 6.1499 6.2026 6.2444 6.2715 6.2373 6.2448 6.3489 6.3886 6.3949 6.4760 6.5415 6.5874 7.8951 7.9847 7.7581 7.8290 8.9417 9.0666 1.2339 1.1888 1.4724 0.9985 0.3306 8.4022 4.9099 1.1843 1.4702 0.9532 0.2632 1.0365 0.2037 4.6012 2.9605 0.4017 0.3029 1.3619 0.8293 0.4959 1.9892 1.5464 7.9283 11.9094 0.9291 19.9180 0.7722 82.4820 118.9451 28.7047 153.4149 19.2211 12.1034 37.1363 27.6785 10.1867 57.9511 6.8319 1.7992 0.5714 59.9204 0.9719 6.0848 53.4399 136.8321 4.2258 3.6644 5.1608 7.8731 24.9330 44.7805 11.8870 7.1939 23.1914 38.0754 18.7668 77.8963 27.3629 37.6339 2.3549 3.7598 1.1951 51.9630 6.5682 1.1627 29.2248 7.8964 2.7135 7.9313 0.6542 4.6811 6.4804 0.4798 1.5315 1.4766 5.8128 11.0054 18.0769 6.7372 8.3643 2.7886 9.8577 2.1754 28.0841 6.6170 1.8868 9.9515 22.9656 314.3805 124.5893 31.4128 36.0985 23.6162 131.2950 18.8779 15.1714 30.0848 33.5175 89.3701 24.4293 325.0760 81.0225 113.5858 150.8429 2.3212 7.1631 51.5818 5.5564 101.2059 20.0921 30.1146 148.2885 700.4312 293.1231 202.7355 92.8280 36.3462 560.9119 219.6082 91.4158 347.3013 138.0380 17.2443 49.0138 17.9874 10.5684 27.6951 12.7338 32.0603 22.9820 14.5434 5.4131 22.0387 2.8741 14.0553 12.4775 4.2469 19.0817 6.4930 24.1701 59.1507 89.6895 46.9906 37.1611 17 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.28 0.19 0.07 0.11 0.01 0.03 -0.08 0.00 -0.02 -0.16 0.04 -0.07 -0.11 0.01 -0.04 -0.03 -0.02 0.01 -0.01 -0.12 0.00 -0.18 0.07 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