Gaussian 09 GINC-KIMIK2072 CBGUSER 000194906 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2102999999998 0 1 AuxInfo=1/0/N:23,25,18,24,20,19,17,15,13,16,12,9,11,21,8,14,10,22,7,6,5,3,4,2,1/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:48OOO1O1NNNC3CC3CC3CC3CC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s5s8;s1s10;s8;s1s9;s5s12;s11;s14;s12;s16;s16;s17s19;s2s3s15;s4s6s7;s18;s2;s24;s9;s11;s13;s13;s5;s15;s15;s6;s17;s18;s18;s19;s20;s23;s23;s23;s7;s7;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11660.inp" -scrdir="/scratch/" chk=000194906.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194906 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 19 20 23 23 23 24 24 24 25 25 25 11 13 21 24 21 22 10 14 30 9 22 33 22 42 43 9 10 12 13 26 11 15 27 14 17 28 29 16 21 31 32 18 19 20 34 23 35 36 20 37 38 39 40 41 25 44 45 46 47 48 1.4497 1.4428 1.3756 1.4712 1.2083 1.2251 1.4026 1.4085 1.0035 1.4885 1.4105 1.0307 1.4129 1.012 1.0081 1.4907 1.3927 1.4339 1.5517 1.1256 1.4955 1.5419 1.1159 1.4375 1.4102 1.1081 1.1023 1.4184 1.5034 1.1092 1.1201 1.502 1.3848 1.3808 1.0884 1.527 1.1104 1.1179 1.4219 1.0892 1.089 1.0984 1.0953 1.0955 1.5131 1.1032 1.1055 1.0976 1.0987 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 11 21 10 10 14 9 9 22 22 22 42 9 9 10 6 6 6 8 8 13 5 5 8 1 1 1 10 10 15 8 8 14 1 1 1 9 9 28 5 5 12 11 11 11 21 21 31 14 14 18 12 12 20 16 16 16 23 23 35 16 16 20 17 17 19 2 2 3 4 4 6 18 18 18 39 39 40 2 2 2 25 25 44 24 24 24 46 46 47 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 24 14 30 30 22 33 33 42 43 43 10 12 12 8 13 26 13 26 26 8 11 11 10 15 27 15 27 27 14 17 17 9 28 29 28 29 29 12 16 16 21 31 32 31 32 32 18 19 19 20 34 34 23 35 36 35 36 36 20 37 37 19 38 38 3 15 15 6 7 7 39 40 41 40 41 41 25 44 45 44 45 45 46 47 48 47 48 48 117.7379 117.7198 107.6993 125.3377 125.7537 117.6078 114.4962 119.9916 116.1 120.7433 114.4294 120.7889 131.3847 107.779 107.7186 111.7007 108.452 107.4516 112.1768 109.3678 109.7342 125.7459 124.5158 111.8434 102.7302 105.9956 113.2521 111.6438 110.8085 106.5778 133.9844 119.436 112.2662 101.0814 109.1817 112.3562 111.2585 110.2462 108.1447 130.0475 121.8077 112.1781 110.6243 107.9578 110.7917 108.7141 106.3425 120.8971 116.7262 122.366 118.4419 119.6376 121.9195 111.9871 110.3102 109.4227 109.4294 110.4681 104.9946 121.8906 119.9826 118.1262 121.6699 120.1127 118.2162 122.0543 108.0967 129.849 122.9339 121.0636 115.997 110.9863 111.4195 112.122 107.5031 106.6216 107.9428 104.3009 106.1909 108.5948 113.4677 113.6115 110.1317 110.9797 111.3331 111.9711 107.7402 107.5061 107.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 D125 13 13 13 11 11 11 24 24 21 21 21 14 14 30 30 10 10 30 30 22 22 22 33 33 33 9 9 33 33 42 42 43 43 10 10 10 12 12 12 9 9 12 12 9 9 10 10 6 6 6 8 8 8 26 26 26 5 5 5 8 8 8 1 1 1 10 10 10 27 27 27 8 8 17 17 8 8 14 14 5 5 12 12 11 11 31 31 32 32 14 14 14 19 19 19 14 14 18 18 12 12 34 34 16 16 16 35 35 35 36 36 36 16 16 37 37 2 2 2 44 44 44 45 45 45 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 11 11 11 13 13 13 21 21 24 24 24 10 10 10 10 14 14 14 14 9 9 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 21 21 21 21 21 21 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 20 20 20 20 25 25 25 25 25 25 25 25 25 10 15 27 9 28 29 3 15 25 44 45 8 11 8 11 12 16 12 16 8 13 26 8 13 26 4 7 4 7 4 6 4 6 6 13 26 6 13 26 5 11 5 11 14 17 14 17 1 28 29 1 28 29 1 28 29 1 15 27 1 15 27 21 31 32 21 31 32 21 31 32 5 16 5 16 20 34 20 34 18 19 18 19 2 3 2 3 2 3 23 35 36 23 35 36 20 37 20 37 19 38 19 38 39 40 41 39 40 41 39 40 41 17 38 17 38 46 47 48 46 47 48 46 47 48 28.1812 149.9565 -93.7079 -57.0405 -176.975 66.8259 -3.55 176.4491 -159.0518 80.8187 -37.594 2.2417 -178.4655 170.2364 -10.4708 -2.6345 177.2974 -170.5658 9.3661 162.6666 -79.5586 41.0425 -48.2201 69.5547 -169.8442 -14.1426 166.7055 -161.5028 19.3453 -15.7168 163.4521 -161.5306 17.6384 93.0499 -27.437 -147.672 -84.119 155.3941 35.1591 -178.7204 1.9762 -0.9507 179.7459 176.7652 -2.7317 -0.6809 179.8221 -64.6459 48.4931 172.6531 53.289 166.428 -69.412 175.2892 -71.5718 52.5882 -179.2536 65.2389 -60.6687 -0.0615 -115.569 118.5234 -98.0385 137.6977 21.7199 22.7746 -101.4892 142.533 149.1267 24.8629 -91.1149 2.0472 -177.8914 -178.3684 1.6929 179.1066 -0.5319 -0.3398 -179.9783 -3.0209 178.1484 176.9029 -1.9278 -101.8583 78.1406 22.3124 -157.6887 138.8256 -41.1755 75.5692 -162.2931 -47.267 -105.6673 16.4705 131.4966 0.8931 -179.3957 -177.919 1.7921 -0.6815 179.7199 178.9483 -0.6503 61.4786 -178.7525 -57.6421 -61.161 58.6078 179.7182 -176.2798 -56.511 64.5994 0.4059 -179.9881 -179.3104 0.2955 -172.2163 -52.2097 67.645 -57.1053 62.9013 -177.244 69.7126 -170.2809 -50.4261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 17059 LenP2D= 53165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.16D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00321 0.00408 0.00424 0.00563 0.00715 0.00783 0.00977 0.01081 0.01148 0.01372 0.01453 0.01472 0.01502 0.01534 0.01694 0.01748 0.01819 0.01966 0.02000 0.02029 0.02086 0.02152 0.02231 0.02260 0.02298 0.02957 0.03965 0.04085 0.04482 0.04929 0.05079 0.05279 0.05425 0.05459 0.05477 0.05491 0.05514 0.05590 0.05609 0.05665 0.05680 0.05837 0.06337 0.06709 0.06871 0.08734 0.09150 0.09453 0.11187 0.11301 0.11770 0.12840 0.12933 0.13506 0.13984 0.15484 0.15665 0.15809 0.15938 0.15985 0.16000 0.16001 0.16002 0.16007 0.16015 0.16028 0.16046 0.16072 0.18162 0.19495 0.20189 0.21757 0.22042 0.22093 0.22384 0.22700 0.23518 0.24052 0.24550 0.24858 0.24969 0.25020 0.25112 0.25591 0.25746 0.26240 0.26995 0.27135 0.29673 0.30806 0.31016 0.31168 0.31587 0.31796 0.31810 0.31989 0.32192 0.32491 0.32577 0.32606 0.32810 0.33048 0.33079 0.33318 0.33402 0.33549 0.33822 0.33875 0.34010 0.34191 0.34341 0.34921 0.34955 0.35047 0.35242 0.35402 0.36027 0.36962 0.38122 0.40555 0.41128 0.41276 0.42711 0.43077 0.43363 0.43399 0.43892 0.44915 0.45553 0.45841 0.46506 0.47093 0.47436 0.49248 0.54103 0.86042 0.97108 RFO step: Lambda=-3.32050254D-08. 1 2 0.00130053 0.00000053 0.00000042 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 D122 D123 D124 D125 2.79361 2.80284 2.63029 2.83558 2.37366 2.41076 2.65330 2.65991 1.92275 2.78801 2.62533 1.94394 2.63764 1.91974 1.92362 2.86133 2.62977 2.73800 2.91416 2.08885 2.84890 2.95304 2.10440 2.72055 2.68378 2.08128 2.09590 2.68016 2.87202 2.08366 2.08602 2.87585 2.67045 2.65981 2.07092 2.93631 2.08975 2.09941 2.69663 2.07391 2.07059 2.08676 2.08956 2.08946 2.88108 2.08829 2.08681 2.08836 2.08544 2.08559 2.02725 2.03397 1.89795 2.19536 2.18376 2.09990 2.02179 2.11204 2.04358 2.14668 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2.03400 1.89796 2.19531 2.18376 2.09983 2.02191 2.11200 2.04350 2.14670 2.09245 2.11062 2.29678 1.87577 1.96471 1.93046 1.85526 1.86457 1.93213 1.91740 1.91033 2.18990 2.18163 1.93481 1.82830 1.89708 1.97815 1.94357 1.87658 1.86537 2.32981 2.08789 1.93890 1.80799 1.92646 1.94357 1.92096 1.92350 1.87505 2.26141 2.14671 1.94541 1.92369 1.86334 1.90809 1.91485 1.90781 2.12826 2.01982 2.13484 2.05936 2.09741 2.12607 1.97182 1.90634 1.92681 1.89961 1.90429 1.85087 2.13479 2.06918 2.07920 2.11777 2.08819 2.07719 2.14213 1.93053 2.20974 2.15357 2.12711 2.00248 1.92744 1.93775 1.94730 1.88918 1.87208 1.88772 1.86359 1.88208 1.88623 1.96756 1.96534 1.89546 1.91338 1.94049 1.93278 1.89058 1.88652 1.89877 0.49584 2.63559 -1.64582 -1.06673 3.12802 1.06917 -0.06120 3.04023 -2.95476 1.20963 -0.83631 0.02295 -3.06565 3.05017 -0.03844 -0.01421 3.12188 -3.04236 0.09373 1.70621 -2.49259 -0.41191 -1.10613 0.97826 3.05893 0.13509 -3.01322 2.93029 -0.21802 0.01781 -3.11719 3.12428 -0.01071 1.67882 -0.44347 -2.53066 -1.46696 2.69394 0.60675 3.11618 -0.07810 -0.02213 3.06678 -3.12478 0.03345 0.01305 -3.11190 -1.16817 0.83744 2.97594 0.97562 2.98123 -1.16346 3.07229 -1.20529 0.93321 -3.12593 1.10711 -1.01146 0.07667 -1.97348 2.19114 -1.37701 2.78412 0.71386 0.73434 -1.38772 2.82521 2.89010 0.76804 -1.30222 0.00072 -3.13581 3.12842 -0.00811 3.12800 0.01410 0.00473 -3.10917 0.03754 -3.12859 -3.11032 0.00674 -1.91285 1.18665 0.21823 -2.96545 2.31019 -0.87349 1.33128 -2.83504 -0.80640 -1.78416 0.33270 2.36134 -0.00247 3.13550 3.11449 -0.03072 -0.00068 -3.13321 3.11274 -0.01979 1.06304 -3.12449 -1.01736 -1.05763 1.03803 -3.13803 -3.06994 -0.97428 1.13285 -0.00045 3.13213 -3.13840 -0.00582 -3.12006 -1.03010 1.08304 -1.05641 1.03355 -3.13650 1.09566 -3.09756 -0.98443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.007010 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069180e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 19 20 23 23 23 24 24 24 25 25 25 11 13 21 24 21 22 10 14 30 9 22 33 22 42 43 9 10 12 13 26 11 15 27 14 17 28 29 16 21 31 32 18 19 20 34 23 35 36 20 37 38 39 40 41 25 44 45 46 47 48 1.4783 1.4832 1.3919 1.5005 1.2561 1.2757 1.4041 1.4076 1.0175 1.4753 1.3893 1.0287 1.3958 1.0159 1.0179 1.5141 1.3916 1.4489 1.5421 1.1054 1.5076 1.5627 1.1136 1.4397 1.4202 1.1014 1.1091 1.4183 1.5198 1.1026 1.1039 1.5218 1.4131 1.4075 1.0959 1.5538 1.1058 1.111 1.427 1.0975 1.0957 1.1043 1.1057 1.1057 1.5246 1.1051 1.1043 1.1051 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 11 21 10 10 14 9 9 22 22 22 42 9 9 10 6 6 6 8 8 13 5 5 8 1 1 1 10 10 15 8 8 14 1 1 1 9 9 28 5 5 12 11 11 11 21 21 31 14 14 18 12 12 20 16 16 16 23 23 35 16 16 20 17 17 19 2 2 3 4 4 6 18 18 18 39 39 40 2 2 2 25 25 44 24 24 24 46 46 47 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 24 14 30 30 22 33 33 42 43 43 10 12 12 8 13 26 13 26 26 8 11 11 10 15 27 15 27 27 14 17 17 9 28 29 28 29 29 12 16 16 21 31 32 31 32 32 18 19 19 20 34 34 23 35 36 35 36 36 20 37 37 19 38 38 3 15 15 6 7 7 39 40 41 40 41 41 25 44 45 44 45 45 46 47 48 47 48 48 116.1529 116.5381 108.7447 125.7849 125.12 120.3152 115.8403 121.0112 117.0885 122.9956 119.8863 120.9217 131.6063 107.4716 112.5703 110.5963 106.2966 106.8318 110.7134 109.8614 109.4549 125.4704 125.0002 110.8562 104.7586 108.6983 113.3423 111.3502 107.5183 106.8801 133.4872 119.6263 111.0821 103.5944 110.3798 111.3531 110.0674 110.212 107.4318 129.5702 122.9972 111.4744 110.2191 106.7628 109.318 109.7129 109.3055 121.9404 115.7273 122.3169 117.9943 120.1694 121.8167 112.9807 109.224 110.3962 108.838 109.1086 106.0469 122.3149 118.5558 119.129 121.3386 119.6454 119.014 122.7301 110.6107 126.6139 123.3924 121.8737 114.7329 110.4338 111.0246 111.5755 108.2422 107.261 108.1575 106.7765 107.8382 108.0712 112.7304 112.6075 108.6001 109.6313 111.1765 110.7451 108.3198 108.0934 108.7887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 D122 D123 D124 13 13 13 11 11 11 24 24 21 21 21 14 14 30 30 10 10 30 30 22 22 22 33 33 33 9 9 33 33 42 42 43 43 10 10 10 12 12 12 9 9 12 12 9 9 10 10 6 6 6 8 8 8 26 26 26 5 5 5 8 8 8 1 1 1 10 10 10 27 27 27 8 8 17 17 8 8 14 14 5 5 12 12 11 11 31 31 32 32 14 14 14 19 19 19 14 14 18 18 12 12 34 34 16 16 16 35 35 35 36 36 36 16 16 37 37 2 2 2 44 44 44 45 45 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 11 11 11 13 13 13 21 21 24 24 24 10 10 10 10 14 14 14 14 9 9 9 9 9 9 22 22 22 22 22 22 22 22 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 21 21 21 21 21 21 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 20 20 20 20 25 25 25 25 25 25 25 25 10 15 27 9 28 29 3 15 25 44 45 8 11 8 11 12 16 12 16 8 13 26 8 13 26 4 7 4 7 4 6 4 6 6 13 26 6 13 26 5 11 5 11 14 17 14 17 1 28 29 1 28 29 1 28 29 1 15 27 1 15 27 21 31 32 21 31 32 21 31 32 5 16 5 16 20 34 20 34 18 19 18 19 2 3 2 3 2 3 23 35 36 23 35 36 20 37 20 37 19 38 19 38 39 40 41 39 40 41 39 40 41 17 38 17 38 46 47 48 46 47 48 46 47 28.4207 151.0253 -94.2798 -61.14 179.2096 61.2386 -3.4844 174.2158 -169.2811 69.3218 -47.9014 1.3184 -175.6639 174.7834 -2.1988 -0.8134 178.8596 -174.3324 5.3406 97.7533 -142.8276 -23.618 -63.3818 56.0373 175.2469 7.7594 -172.6056 167.9105 -12.4545 1.0581 -178.583 179.0761 -0.565 96.1697 -25.4148 -145.0105 -84.0928 154.3227 34.727 178.5203 -4.48 -1.2739 175.7258 -179.0101 1.9528 0.7538 -178.2833 -66.9058 48.004 170.5348 55.9185 170.8283 -66.6409 176.0626 -69.0276 53.5032 -179.0786 63.4489 -57.9295 4.3956 -113.0769 125.5447 -78.8767 159.541 40.9283 42.0991 -79.4832 161.904 165.605 44.0227 -74.5901 0.0372 -179.6622 179.2336 -0.4659 179.2138 0.7926 0.2738 -178.1474 2.155 -179.2418 -178.217 0.3862 -109.6541 67.9356 12.4497 -169.9606 132.3004 -50.1099 76.232 -162.4814 -46.2507 -102.279 19.0076 135.2383 -0.1415 179.6546 178.456 -1.7479 -0.0419 -179.5245 178.3517 -1.1309 60.9039 -179.0246 -58.2944 -60.6008 59.4706 -179.7991 -175.897 -55.8256 64.9047 -0.0243 179.4615 -179.8193 -0.3335 -178.7054 -58.965 62.1051 -60.4642 59.2763 -179.6536 62.838 -177.4215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2102999999998 AuxInfo=1/0/N:23,25,18,24,20,19,17,15,13,16,12,9,11,21,8,14,10,22,7,6,5,3,4,2,1/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:48OOO1O1NNNC3CC3CC3CC3CC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s5s8;s1s10;s8;s1s9;s5s12;s11;s14;s12;s16;s16;s17s19;s2s3s15;s4s6s7;s18;s2;s24;s9;s11;s13;s13;s5;s15;s15;s6;s17;s18;s18;s19;s20;s23;s23;s23;s7;s7;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.334864 0.000000 3.517972 2.261955 0.000000 4.428325 7.215040 5.387221 0.000000 3.783704 3.049405 3.885419 6.414038 0.000000 3.021567 4.920129 3.211058 2.317136 4.380896 0.000000 4.743316 6.450795 4.273536 2.298532 6.649673 2.394269 0.000000 2.830947 4.182040 3.648123 4.182316 2.286059 2.405879 4.795710 0.000000 2.487174 5.078627 3.920281 2.796266 3.698226 1.488464 3.742779 1.490691 0.000000 2.439512 3.225955 3.291788 5.238280 1.402596 3.267979 5.557516 1.392706 2.507428 0.000000 1.449654 3.290834 3.245401 5.455017 2.579631 3.629788 5.630675 2.556645 3.003849 1.495483 0.000000 4.241344 4.570841 4.378146 4.994367 2.304675 3.349119 5.598577 1.433851 2.665379 2.283653 3.730787 0.000000 1.442816 5.322513 4.295281 3.396262 4.125431 2.516194 4.357917 2.453009 1.551680 2.757205 2.475919 3.831095 0.000000 4.666705 3.934257 4.470249 6.299337 1.408525 4.413723 6.663400 2.301867 3.772578 2.269902 3.720767 1.437524 4.636228 0.000000 2.337553 2.331784 2.459287 6.164973 3.240263 4.157591 5.754230 3.619209 4.046074 2.536663 1.541925 4.651049 3.643405 4.443412 0.000000 6.078693 4.708952 5.519456 7.451274 2.562575 5.634450 7.770243 3.658193 5.083228 3.662259 5.069551 2.495551 6.032096 1.418414 5.657371 0.000000 5.427737 5.763976 5.394068 5.106909 3.631406 3.911866 5.871849 2.617828 3.400659 3.679186 5.091086 1.410200 4.770128 2.459203 5.997876 2.878488 0.000000 6.876882 4.757477 6.109789 8.789935 3.103758 6.830898 8.946534 4.826735 6.306238 4.454194 5.660334 3.871066 7.071671 2.540867 6.020521 1.502031 4.379928 0.000000 6.900339 5.835650 6.308776 7.472165 3.747769 5.929032 7.918607 4.200790 5.443363 4.603729 6.084606 2.799212 6.607561 2.386678 6.757810 1.384785 2.447507 2.529954 0.000000 6.627325 6.288160 6.257618 6.426969 4.162153 5.201005 7.067154 3.798594 4.752597 4.611197 6.094033 2.397962 6.076866 2.774589 6.902554 2.453565 1.380842 3.843486 1.421919 0.000000 3.222982 1.375592 1.208285 6.048915 3.196945 3.822590 5.258740 3.556202 4.109761 2.754566 2.527420 4.310174 4.241132 4.095419 1.503395 5.164567 5.523775 5.557830 6.166917 6.320936 0.000000 3.920733 6.188253 4.246433 1.225094 5.778427 1.410460 1.412856 3.702014 2.480067 4.628519 4.829060 4.561893 3.219215 5.744521 5.307143 6.911747 4.847785 8.168936 7.048974 6.141756 5.012787 0.000000 7.137060 5.488409 6.998765 9.470349 3.469449 7.600392 9.859752 5.354921 6.824564 4.814456 5.858668 4.562244 7.345148 3.237124 6.382174 2.511020 5.173954 1.526990 3.491690 4.722230 6.261607 8.954976 0.000000 5.512445 1.471195 2.716418 7.675215 3.762663 5.380425 6.693732 4.815897 5.759417 4.162757 4.564646 4.858389 6.316818 4.200470 3.720015 4.634436 5.800384 4.612861 5.584808 6.102220 2.437082 6.585979 5.659608 0.000000 6.452645 2.356633 4.129313 8.798371 3.867420 6.498629 8.031057 5.456197 6.640269 4.711810 5.283923 5.207954 7.216524 4.193909 4.622733 4.220656 6.088507 3.739345 5.250552 6.092127 3.625174 7.785267 4.744767 1.513125 0.000000 3.441755 6.121060 4.964734 2.478439 4.433135 2.131436 4.027582 2.180778 1.125584 3.396191 4.010611 2.934261 2.198424 4.238415 5.151516 5.414898 3.243731 6.758709 5.528757 4.613558 5.208897 2.632666 7.239018 6.710072 7.516118 0.000000 2.058687 3.965108 4.291757 6.245215 2.940812 4.614503 6.629610 3.286170 3.767636 2.170863 1.115873 4.348970 2.976076 4.177098 2.201175 5.445305 5.710419 5.885943 6.530350 6.641185 3.434850 5.755465 5.793125 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5.439995 4.347255 4.676659 4.820469 6.107640 4.566132 3.790983 5.154184 5.600275 5.575412 5.858557 6.060078 2.460738 5.470368 6.802590 0.000000 6.533813 2.428297 4.234722 7.404498 4.592292 6.184792 6.586746 5.517231 6.516074 5.090671 5.614462 5.300719 7.250417 4.714457 4.789768 4.890821 5.973663 4.982479 5.591367 6.088451 3.717468 6.643811 6.310123 1.524603 0.000000 3.446010 5.930290 4.735119 2.381268 4.402692 2.076954 3.912508 2.167588 1.105370 3.373748 4.021602 2.936363 2.181329 4.228857 5.188363 5.417495 3.263050 6.767226 5.545010 4.652390 5.090016 2.533045 7.205591 6.341926 7.344344 0.000000 2.116847 4.204338 4.222777 6.639433 2.926516 4.695127 6.904505 3.331732 3.834139 2.176073 1.113599 4.397125 3.047981 4.193136 2.174793 5.440610 5.782495 5.852637 6.570496 6.717518 3.472891 6.029904 5.836351 5.559885 6.349917 4.691658 0.000000 2.044704 5.975355 4.347723 4.250085 5.191620 2.669437 4.697712 3.429243 2.197258 3.808758 3.387811 4.788831 1.101367 5.689611 4.402410 7.078631 5.592600 8.161118 7.594839 6.966811 4.731156 3.743770 8.446078 6.748917 8.004924 2.597283 3.892045 0.000000 2.139093 5.908377 4.930030 4.773604 4.144189 3.434038 5.728087 2.750140 2.186764 2.941006 2.805300 3.976914 1.109103 4.666047 4.259256 6.001886 4.919811 6.984539 6.614443 6.167178 4.894110 4.537634 7.021769 6.844880 7.855014 2.481842 2.968931 1.813060 0.000000 4.304629 3.353437 4.661281 6.813036 1.017475 5.385036 7.172209 3.259478 4.638286 2.162728 2.902138 3.275813 4.853046 2.159700 3.248459 2.909481 4.560270 2.959828 4.269459 4.931632 3.658446 6.371539 3.274269 4.365029 4.475176 5.375087 3.002706 5.912458 4.843526 0.000000 3.357062 2.402283 3.331941 7.369982 3.215469 5.261879 6.975542 4.244091 4.974502 2.986787 2.201995 5.040630 4.641707 4.517773 1.102628 5.545381 6.412258 5.669680 6.782691 7.152210 2.152752 6.499802 6.056154 3.902703 4.592910 6.021359 2.410771 5.388002 4.998211 2.870638 0.000000 2.444292 3.205307 2.780118 6.950151 4.291335 4.636868 6.331994 4.411535 4.571193 3.457872 2.157668 5.572913 3.915154 5.493714 1.103872 6.730597 6.886117 7.141576 7.814037 7.885324 2.158735 5.949270 7.542426 4.521486 5.626760 5.647409 2.561287 4.342893 4.484700 4.287773 1.799755 0.000000 2.733692 3.977119 2.036566 3.258818 4.468308 1.028691 2.543195 2.815404 2.134916 3.326961 3.373701 3.869777 2.744062 4.742575 3.605603 6.008644 4.582178 7.130651 6.440050 5.842963 2.914791 2.112074 7.927235 4.254017 5.623799 2.988459 4.437022 2.929749 3.797131 5.202033 4.616624 3.879830 0.000000 5.590114 6.190131 5.711528 2.662212 4.481561 3.650296 4.387044 2.969900 3.265164 4.248568 5.539414 2.186836 4.717457 3.468473 6.448167 4.010101 1.095885 5.531782 3.472834 2.192814 5.941733 3.320028 6.287543 6.106859 6.650943 2.830282 6.264289 5.343556 4.918173 5.457390 7.018556 7.241448 4.421781 0.000000 7.945803 5.979747 7.585160 8.285593 4.166665 7.855734 8.962845 5.761935 7.243944 5.498045 6.731191 4.656906 8.061040 3.447561 7.020443 2.155719 4.918516 1.105847 2.671254 4.090321 6.831058 8.259568 2.178744 6.061304 5.255790 7.571645 6.941986 9.123416 7.992778 4.017937 6.624780 8.116906 7.922797 5.994145 0.000000 6.670439 4.494424 6.286195 7.936105 2.951485 7.023873 8.332731 4.940686 6.443737 4.325458 5.340456 4.204746 7.050063 2.805651 5.441648 2.174552 4.943132 1.110961 3.372840 4.589465 5.372223 7.667712 2.186049 4.860741 4.178154 6.996472 5.522558 8.114485 7.055667 2.520432 4.934990 6.519791 6.912231 6.015697 1.770970 0.000000 8.020821 6.731056 7.718095 6.899769 4.692003 7.149857 7.957005 5.329400 6.590266 5.669134 7.138777 3.913716 7.723278 3.397770 7.710133 2.164276 3.452942 2.770328 1.097468 2.182984 7.311538 7.194394 3.687341 6.560129 6.076313 6.601832 7.546077 8.689660 7.679225 5.062575 7.652345 8.788508 7.487896 4.366351 2.428328 3.660494 0.000000 7.614014 7.166513 7.395238 5.017782 5.273218 5.978791 6.439267 4.777410 5.572734 5.688218 7.169300 3.422233 6.944091 3.887830 7.932351 3.463833 2.169636 4.751214 2.180283 1.095709 7.377429 5.635988 5.601448 6.868136 6.855822 5.261118 7.768457 7.715377 6.999262 6.021570 8.217191 8.897145 6.574351 2.527391 4.758810 5.504820 2.492669 0.000000 7.767926 7.110664 8.403667 8.587531 4.233558 8.170201 9.730229 5.749528 7.152808 5.447061 6.606035 4.810439 7.689178 3.709087 7.337457 2.835915 5.180667 2.198149 3.417505 4.573171 7.602543 8.728270 1.104265 7.606287 7.147038 7.313172 6.488470 8.772356 7.276640 4.130394 6.970171 8.352692 8.402446 6.198524 2.525162 3.105424 3.415767 5.273896 0.000000 8.001364 6.712413 8.385825 9.557997 4.386597 8.773727 10.355818 6.387691 7.863888 5.732857 6.651135 5.648193 8.248476 4.291886 7.063310 3.520720 6.288531 2.206782 4.475098 5.775513 7.401020 9.479932 1.105750 7.300620 6.649371 8.246907 6.445391 9.349419 7.922932 3.874796 6.450971 8.057560 8.801016 7.363264 2.527500 2.511108 4.465649 6.575209 1.790681 0.000000 6.413337 5.919218 7.237441 8.210917 3.008817 7.336115 9.126373 4.880015 6.292258 4.217601 5.142398 4.332821 6.567823 3.086932 5.824400 2.834050 5.166929 2.213704 3.974738 4.998192 6.312527 8.135350 1.105695 6.698984 6.420438 6.661892 4.895475 7.664595 6.170103 2.672632 5.377637 6.788978 7.425934 6.179630 3.110577 2.577806 4.374933 5.932224 1.779481 1.790881 0.000000 6.181350 6.571628 4.893927 2.538400 7.143247 3.262489 1.015882 5.288898 4.537210 6.325410 6.816722 5.589059 5.665547 6.768839 7.025088 7.627638 5.343917 8.978855 7.403553 6.352511 5.962448 2.066783 10.043811 6.035476 7.174220 4.554435 7.873639 5.552966 6.567220 7.995386 7.940737 7.340387 3.552866 4.648210 9.453099 8.971474 8.250869 6.540028 10.293839 11.000298 9.827983 0.000000 5.024525 5.279411 3.347484 3.261335 6.402441 2.564076 1.017935 4.748971 4.032352 5.477345 5.671314 5.368621 4.883657 6.357133 5.623667 7.382176 5.571607 8.586140 7.484698 6.677863 4.527365 2.128819 9.625057 4.897592 6.239955 4.458037 6.755757 4.774915 5.924420 7.139813 6.569346 5.818392 2.342365 5.135939 9.177655 8.385693 8.413520 7.125524 10.045492 10.506606 9.304876 1.760328 0.000000 5.771190 2.118647 2.823865 6.842274 5.263650 5.316922 5.451955 5.500205 6.031959 5.168746 5.267290 5.769201 6.607360 5.623345 4.185694 6.254577 6.517885 6.666795 6.921360 7.043355 2.790743 5.809708 7.879292 1.105073 2.201726 6.961229 6.167875 7.110880 7.441899 5.331643 4.364657 4.689452 4.515095 6.915056 7.132246 5.916282 7.615461 7.803903 8.701534 8.343242 7.747282 6.109639 4.826657 0.000000 5.124064 2.121094 2.581885 5.369930 4.127889 4.139200 4.398826 4.091519 4.744013 4.066474 4.613618 4.138468 5.627570 4.162292 4.039368 4.806416 4.756327 5.509781 5.310412 5.292905 2.641201 4.507549 6.783923 1.104292 2.199611 5.551031 5.599240 6.243265 6.399166 4.463210 4.369201 4.799762 3.592212 5.156978 5.985210 4.989741 6.070397 6.039049 7.463901 7.420901 6.694603 5.040124 4.068557 1.794191 0.000000 7.390958 3.400241 4.881392 7.633044 5.484512 6.665455 6.702543 6.208577 7.136817 5.965876 6.572482 5.864776 8.008689 5.396317 5.782109 5.424161 6.316505 5.573291 5.891363 6.314864 4.582884 6.917757 7.003676 2.162823 1.105114 7.889526 7.365364 8.715332 8.660206 5.452316 5.662583 6.582820 6.146845 6.923161 5.664282 4.871883 6.262484 6.941131 7.763151 7.343615 7.232353 7.155014 6.377455 2.544025 2.556968 0.000000 6.947165 2.674134 4.723121 8.377544 5.063505 6.983484 7.496474 6.246486 7.263852 5.613183 5.938284 6.128013 7.828416 5.395074 4.924419 5.550949 6.916310 5.384039 6.393590 7.018721 4.037624 7.560631 6.585125 2.181251 1.103567 8.156918 6.552900 8.584799 8.402146 4.737264 4.527167 5.680528 6.338764 7.638041 5.662420 4.432733 6.830659 7.825547 7.516177 6.763418 6.669474 8.129414 7.065210 2.559253 3.115472 1.790477 0.000000 6.434007 2.694044 4.581654 7.212504 3.901373 6.129499 6.749121 5.061702 6.240012 4.640415 5.389913 4.635938 7.031420 3.871837 4.823217 3.871082 5.290602 3.896585 4.613217 5.262236 3.947220 6.599732 5.264609 2.175880 1.103646 6.994308 6.049449 7.887617 7.509157 3.774328 4.562783 5.791220 5.713463 6.088034 4.156157 3.135291 5.061980 6.063778 6.074679 5.628819 5.451997 7.335363 6.550403 3.113736 2.532634 1.787982 1.794560 0.000000 0.2576961 0.1893264 0.1592544 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= 287 287 287 287 288 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 17111 LenP2D= 53193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.66D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 287 288 289 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1162.89517388402 -1162.74587749131 0.149296392707 -1163.21742936859 -0.471551877284 -1163.19513454892 0.022294819670 -1163.32629932887 -0.131164779949 -1163.40714029023 -0.080840961358 -1163.40910572124 -0.001965431005 -1163.40997539454 -0.000869673307 -1163.41007577781 -0.000100383265 -1163.41008197513 -0.000006197321 -1163.40981785831 0.000264116821 -1163.40982368878 -0.000005830474 -1163.40982140221 0.000002286572 -1163.40982415070 -0.000002748487 -1163.40982423824 -0.000000087544 -1163.40982423982 -0.000000001581 -1163.40982424012 -0.000000000301 -1163.40982424015 -0.000000000021 -1163.40982424019 -0.000000000043 -1163.40982424 19 1.158866586000e+03 -7.423443492121e+03 2.747372144695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 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. 1.86487926e+00 1.99663514e+00 -6.58823878e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011540759 0.006568521 -0.006631392 0.011586050 0.008211271 0.007697195 -0.045436247 -0.036946584 -0.040697289 -0.014774541 -0.050476125 0.035249382 -0.007509222 -0.016886687 -0.004183381 -0.012541466 -0.000847401 0.003495914 0.010023076 -0.001463979 0.002042724 0.002406187 0.005493098 0.004737504 -0.005504087 -0.010296438 -0.001521302 0.002807146 -0.006456882 0.002939194 0.002307569 0.005552585 0.008761465 0.004581990 0.008856307 0.001501117 -0.012364286 -0.010743649 0.003559812 0.002879240 -0.003156931 0.000536618 -0.012195948 0.021473309 0.010707444 -0.006628790 0.015842371 0.003908083 -0.015720588 0.000117734 0.005086407 0.004315616 0.005768120 -0.009346721 -0.000325751 -0.016203863 -0.006801085 0.015263115 -0.007295483 -0.006650586 0.031059912 0.032889256 0.038236055 0.013305423 0.044987181 -0.034091671 0.006091748 0.001709735 0.006160339 0.000343900 -0.000742372 -0.002022816 0.008423944 0.000225007 -0.003542483 -0.002140563 0.013000437 -0.002646334 0.004677371 0.003305835 -0.003957545 0.004720011 -0.007716038 -0.000201099 0.002268477 -0.006563789 0.003322781 0.005773773 0.011674603 0.001067011 0.001119006 -0.003915846 -0.005431324 0.008983530 -0.005620466 0.000762847 -0.000375635 -0.002527250 -0.002460638 -0.002593489 -0.004026978 -0.001116852 -0.001917856 -0.000796306 0.001943330 0.006381492 -0.006339861 0.006041505 0.004924343 0.000897834 -0.002228941 0.000371591 -0.004401777 -0.001915854 0.001574801 -0.003886165 0.000409857 0.004567911 0.005370100 0.000307312 -0.004652270 0.001689384 0.004275757 -0.006554413 -0.005139140 0.003770589 0.005608470 0.011042666 -0.005072748 0.001312404 -0.001157087 -0.004811463 0.000598862 0.001992142 -0.002507430 0.001895082 -0.000410777 -0.004868730 -0.001123005 0.004282080 0.000624929 -0.006273123 0.003068299 -0.004437487 0.050476125 0.012232244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1163.43814292909 -1163.43815500889 -0.000012079791 -1163.43815493491 0.000000073976 -1163.43815507006 -0.000000135155 -1163.43815508574 -0.000000015678 -1163.43815509051 -0.000000004764 -1163.43815509085 -0.000000000339 -1163.43815509087 -0.000000000025 -1163.43815509092 -0.000000000048 -1163.43815509 9 1.157859670414e+03 -7.399364954271e+03 2.736307805949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817549 -18.773203 -18.770953 -18.702998 -14.044230 -13.997724 -13.994081 -10.043178 -10.004876 -9.982912 -9.964240 -9.943485 -9.939118 -9.936109 -9.932102 -9.929805 -9.907844 -9.906578 -9.902688 -9.897882 -9.896362 -9.892301 -9.890781 -9.888084 -9.887067 -1.018489 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1.835840 2.074055 2.015101 2.192628 2.165366 1.969910 1.866971 2.405648 2.226091 2.473642 1.694755 1.757001 1.790040 2.291538 1.949038 2.125530 2.260623 2.094622 2.210145 2.479443 2.324134 2.278203 2.322144 2.314527 2.078594 2.069845 2.909581 2.214703 2.367986 2.049537 1.947915 1.980349 2.229934 2.106692 1.930760 2.419913 2.520167 1.987595 2.161912 2.989975 2.132509 2.079741 2.342755 2.338704 2.291753 2.910236 2.544839 2.633335 2.520693 2.572552 2.728872 2.472930 2.671757 2.770799 2.915795 2.850679 2.808828 2.767141 2.862925 2.856882 2.788572 2.652633 2.815234 2.732094 2.913152 2.861476 3.082764 2.920601 2.951213 2.945939 2.912114 2.865043 2.863552 2.865021 2.852730 2.835975 2.631024 2.808430 2.818682 2.655669 2.648257 2.612958 2.672808 2.799353 2.817765 2.736618 2.706110 2.739760 2.643663 2.976115 2.768731 2.896503 3.049114 2.927942 2.888097 2.902150 3.078877 2.993352 3.285870 3.029489 2.908179 2.920556 3.311239 3.098911 2.974977 3.630317 4.035702 5.144472 5.144257 5.163627 5.199741 57.408971 57.396738 57.405993 57.405044 57.408959 57.408336 57.410242 57.407201 57.393667 57.392317 57.390836 57.397371 57.383225 57.390886 57.401233 57.402411 57.397015 57.386591 80.073530 80.074144 80.071998 105.847242 105.846291 105.840648 105.845672 1.157859670414D+03 PT18514S Thu Nov 2 09:57:57 2017 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 O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.241639 -0.266404 -0.226331 -0.278344 -0.482120 -0.407438 -0.626935 0.303857 -0.269065 0.073881 -0.140030 0.163437 -0.378941 -0.004334 -0.516122 0.477737 -0.448358 -0.548334 -0.476049 -0.241450 0.259566 0.207563 -0.690229 -0.237951 -0.685377 0.263767 0.242929 0.245650 0.204080 0.317633 0.225223 0.268503 0.353729 0.250826 0.225080 0.179700 0.234835 0.224079 0.235265 0.220855 0.216404 0.319710 0.298588 0.228059 0.242963 0.222323 0.232586 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0.03687 1.17421 0.81436 0.72596 0.68627 0.86711 0.93355 0.92109 0.12900 0.21857 0.20529 0.50519 0.21311 0.51420 0.25708 0.51348 0.24652 0.51344 0.28197 0.49347 0.20086 0.50894 0.27023 0.50289 0.23292 0.47998 0.16153 0.50925 0.20247 0.51399 0.26416 0.51367 0.29624 0.51643 0.25812 0.51625 0.26237 0.50993 0.25712 0.51119 0.27303 0.51183 0.27655 0.48972 0.17848 0.49242 0.19560 0.51345 0.25940 0.51105 0.24521 0.50671 0.27605 0.50886 0.26449 0.50827 0.25490 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 O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.257321 -0.263612 -0.276911 -0.332190 -0.483806 -0.382191 -0.651200 0.295495 -0.269136 0.088788 -0.125516 0.126745 -0.389796 0.012869 -0.510162 0.434595 -0.432832 -0.551325 -0.441936 -0.254147 0.295596 0.236795 -0.672435 -0.227948 -0.675416 0.281699 0.228720 0.240005 0.204584 0.305670 0.220831 0.264193 0.358491 0.288275 0.221858 0.190089 0.225454 0.221379 0.232954 0.215780 0.211620 0.331802 0.311985 0.227150 0.243735 0.217243 0.226648 0.236830 0.00000 1.18247082e+00 2.28305446e+00 -1.77963508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0055 5.8029 -0.4523 6.5507 -142.2361 -153.6829 -132.5026 -0.8703 4.6190 -2.0233 0.5711 -10.8757 10.3046 -0.8703 4.6190 -2.0233 -9.5431 73.0124 -15.5899 25.8490 10.7748 -29.3216 -40.0761 14.0927 8.8061 15.0903 -5021.5198 -3376.6787 -1946.2168 12.4133 97.8750 -136.9965 -10.6235 84.0081 -42.7469 -1510.1655 -1108.7451 -801.8522 29.6912 -56.7935 78.7355 0 -1163.4381551 4.282E-9 1.053E-5 0.42459,-8.0858052,7.6612151,-0.6470742,3.4340905,-1.5042376 C01 [X(C18H23N3O4)] 1.1824708 2.2830545 -0.1779635 @ -0.000008789 -0.000009721 0.000016936 -0.000027046 0.000001556 0.000015028 0.000021232 0.000025553 0.000018933 -0.000017829 0.000031167 0.000012869 0.000006469 0.000011995 -0.000005199 -0.000001023 0.000003731 0.000013833 -0.000013255 0.000006264 0.000006590 0.000007037 0.000011767 0.000007651 -0.000018945 -0.000004205 -0.000016926 -0.000005945 -0.000004655 0.000014384 0.000032463 -0.000007193 -0.000015183 -0.000002352 -0.000020936 -0.000018091 0.000007982 0.000010649 -0.000015055 -0.000002784 0.000009331 -0.000011607 -0.000003051 0.000004054 -0.000018248 -0.000002077 0.000000164 0.000002737 0.000004011 -0.000003419 0.000013550 -0.000006237 -0.000004872 -0.000001310 -0.000000912 -0.000007823 0.000011345 0.000005833 0.000011443 0.000006317 0.000005034 -0.000022901 -0.000021151 0.000038393 -0.000026921 -0.000020508 -0.000000278 -0.000003373 0.000002831 0.000005776 -0.000020241 -0.000012539 -0.000004555 0.000013405 0.000004186 0.000012014 -0.000002823 0.000011570 -0.000008415 0.000002270 0.000001321 -0.000005944 0.000006566 0.000003725 -0.000003726 0.000004362 -0.000000414 -0.000008098 -0.000004773 -0.000001435 0.000001576 0.000006224 0.000005482 -0.000004486 -0.000004051 -0.000001982 0.000000653 -0.000001343 -0.000010242 -0.000001300 0.000003774 -0.000000321 0.000000098 0.000003765 -0.000003928 -0.000001635 0.000003863 0.000002663 -0.000002919 0.000001222 0.000000593 -0.000001995 0.000000884 0.000003185 -0.000000180 0.000003933 0.000000077 -0.000002511 -0.000001633 -0.000000798 0.000000887 0.000000977 -0.000006086 0.000008261 -0.000002094 0.000002158 -0.000005793 -0.000012132 0.000003602 0.000001637 0.000004038 0.000008343 -0.000000343 0.000000516 -0.000006245 0.000000804 -0.000008393 0.000002467 0.000000037 -0.000005066 -0.000007474 0.000002225 -0.000004904 0.000002367 322.2102999999998 AuxInfo=1/0/N:23,25,18,24,20,19,17,15,13,16,12,9,11,21,8,14,10,22,7,6,5,3,4,2,1/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:48OOO1O1NNNC3CC3CC3CC3CC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s5s8;s1s10;s8;s1s9;s5s12;s11;s14;s12;s16;s16;s17s19;s2s3s15;s4s6s7;s18;s2;s24;s9;s11;s13;s13;s5;s15;s15;s6;s17;s18;s18;s19;s20;s23;s23;s23;s7;s7;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000194906 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H23N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2102999999998 0 1 AuxInfo=1/0/N:23,25,18,24,20,19,17,15,13,16,12,9,11,21,8,14,10,22,7,6,5,3,4,2,1/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:48OOO1O1NNNC3CC3CC3CC3CC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s5s8;s1s10;s8;s1s9;s5s12;s11;s14;s12;s16;s16;s17s19;s2s3s15;s4s6s7;s18;s2;s24;s9;s11;s13;s13;s5;s15;s15;s6;s17;s18;s18;s19;s20;s23;s23;s23;s7;s7;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12866.inp" -scrdir="/scratch/" chk=000194906-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194906 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000083 0.000025 0.089954 0.017294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.680898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2341.7593174172 296 692 296 92 92 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 48 48 48 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 0 322.2102999999998 AuxInfo=1/0/N:23,25,18,24,20,19,17,15,13,16,12,9,11,21,8,14,10,22,7,6,5,3,4,2,1/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:48OOO1O1NNNC3CC3CC3CC3CC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s5s8;s1s10;s8;s1s9;s5s12;s11;s14;s12;s16;s16;s17s19;s2s3s15;s4s6s7;s18;s2;s24;s9;s11;s13;s13;s5;s15;s15;s6;s17;s18;s18;s19;s20;s23;s23;s23;s7;s7;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.298240 0.000000 3.156163 2.325013 0.000000 5.150087 6.518388 5.098847 0.000000 3.806532 3.407501 4.275017 5.829973 0.000000 3.009193 4.701206 3.003737 2.346993 4.522556 0.000000 5.195231 5.730978 3.948081 2.335846 6.340982 2.345393 0.000000 2.843994 4.113966 3.668153 3.683428 2.282444 2.486789 4.494057 0.000000 2.494685 4.918832 3.705323 2.848092 3.719362 1.475350 3.717367 1.514149 0.000000 2.458678 3.386578 3.453171 4.995597 1.404066 3.383151 5.444151 1.391613 2.528790 0.000000 1.478314 3.428173 3.178237 5.741732 2.588586 3.704140 5.842331 2.572168 3.036684 1.507572 0.000000 4.268891 4.524096 4.569436 3.917223 2.295197 3.461592 4.974035 1.448888 2.702844 2.290542 3.752640 0.000000 1.483200 5.265163 3.981131 4.168362 4.116837 2.481019 4.774856 2.454177 1.542107 2.753280 2.513598 3.844123 0.000000 4.701427 4.128165 4.879266 5.318470 1.407562 4.576048 6.112711 2.320180 3.814295 2.285349 3.742630 1.439653 4.642869 0.000000 2.409232 2.395096 2.482882 6.488400 3.248362 4.285884 6.036324 3.632567 4.106115 2.565473 1.562685 4.648500 3.738679 4.447683 0.000000 6.111507 4.949944 6.034420 6.240132 2.556591 5.822419 7.090320 3.683339 5.134592 3.674193 5.082708 2.511590 6.038006 1.418282 5.648128 0.000000 5.456962 5.613382 5.534371 3.556595 3.635086 3.979494 4.967345 2.635986 3.433368 3.694146 5.120335 1.420195 4.791698 2.472044 5.987531 2.914471 0.000000 6.929229 5.270991 6.809036 7.711683 3.127177 7.081277 8.401214 4.873389 6.379182 4.488443 5.687828 3.909909 7.083004 2.571235 6.053703 1.521836 4.436040 0.000000 6.946106 5.928184 6.751599 5.966848 3.759727 6.091144 7.037332 4.233587 5.498465 4.630071 6.117863 2.816518 6.630271 2.397608 6.754018 1.413143 2.471158 2.571451 0.000000 6.679547 6.215755 6.543583 4.772400 4.178283 5.321289 6.086213 3.838780 4.811965 4.644246 6.138994 2.423751 6.117333 2.792556 6.901058 2.487825 1.407507 3.891895 1.426996 0.000000 3.080919 1.391888 1.256084 5.836594 3.484509 3.739363 5.022063 3.557661 4.009737 2.896538 2.547683 4.383067 4.138951 4.332549 1.519808 5.447513 5.542608 6.002239 6.377704 6.422936 0.000000 4.391953 5.582084 3.940354 1.275719 5.456966 1.389267 1.395781 3.383907 2.485130 4.503572 5.037655 3.919564 3.697901 5.189683 5.563758 6.246215 3.945692 7.622802 6.209962 5.209107 4.805136 0.000000 7.227789 6.233847 7.699976 8.509304 3.576988 7.823384 9.415229 5.414151 6.880951 4.895054 5.955021 4.611096 7.346263 3.311032 6.520781 2.564526 5.223273 1.553826 3.537857 4.763518 6.805911 8.487941 0.000000 5.358801 1.500524 2.757261 6.387319 4.278507 4.931655 5.350916 4.696292 5.439995 4.347256 4.676659 4.820469 6.107640 4.566132 3.790983 5.154185 5.600275 5.575412 5.858557 6.060078 2.460739 5.470367 6.802590 0.000000 6.533813 2.428298 4.234721 7.404498 4.592292 6.184792 6.586746 5.517231 6.516075 5.090672 5.614462 5.300719 7.250417 4.714457 4.789769 4.890822 5.973663 4.982479 5.591368 6.088451 3.717467 6.643811 6.310124 1.524603 0.000000 3.446011 5.930290 4.735118 2.381267 4.402692 2.076954 3.912508 2.167588 1.105370 3.373748 4.021603 2.936363 2.181330 4.228856 5.188364 5.417496 3.263050 6.767226 5.545010 4.652390 5.090016 2.533045 7.205591 6.341926 7.344344 0.000000 2.116846 4.204337 4.222777 6.639433 2.926516 4.695127 6.904506 3.331732 3.834139 2.176073 1.113599 4.397126 3.047981 4.193135 2.174793 5.440610 5.782495 5.852637 6.570496 6.717518 3.472891 6.029905 5.836351 5.559885 6.349917 4.691658 0.000000 2.044704 5.975355 4.347723 4.250084 5.191620 2.669437 4.697713 3.429243 2.197258 3.808758 3.387811 4.788831 1.101367 5.689610 4.402410 7.078631 5.592600 8.161117 7.594838 6.966810 4.731156 3.743770 8.446078 6.748917 8.004924 2.597283 3.892045 0.000000 2.139093 5.908376 4.930029 4.773604 4.144189 3.434038 5.728088 2.750140 2.186764 2.941005 2.805299 3.976914 1.109103 4.666046 4.259256 6.001886 4.919812 6.984538 6.614442 6.167177 4.894110 4.537635 7.021769 6.844880 7.855014 2.481843 2.968930 1.813059 0.000000 4.304628 3.353436 4.661280 6.813035 1.017476 5.385036 7.172209 3.259477 4.638286 2.162728 2.902138 3.275813 4.853045 2.159700 3.248458 2.909481 4.560270 2.959828 4.269459 4.931632 3.658445 6.371538 3.274270 4.365030 4.475177 5.375087 3.002706 5.912457 4.843525 0.000000 3.357062 2.402283 3.331941 7.369981 3.215468 5.261878 6.975543 4.244090 4.974502 2.986787 2.201996 5.040630 4.641707 4.517773 1.102627 5.545380 6.412258 5.669679 6.782691 7.152209 2.152752 6.499802 6.056153 3.902703 4.592911 6.021359 2.410770 5.388002 4.998210 2.870637 0.000000 2.444291 3.205308 2.780118 6.950150 4.291336 4.636867 6.331994 4.411535 4.571193 3.457872 2.157668 5.572913 3.915153 5.493714 1.103872 6.730597 6.886118 7.141576 7.814038 7.885324 2.158735 5.949269 7.542427 4.521486 5.626761 5.647409 2.561286 4.342893 4.484699 4.287773 1.799756 0.000000 2.733693 3.977119 2.036566 3.258817 4.468308 1.028691 2.543195 2.815405 2.134916 3.326961 3.373702 3.869777 2.744063 4.742575 3.605604 6.008645 4.582178 7.130651 6.440051 5.842963 2.914791 2.112074 7.927236 4.254017 5.623799 2.988459 4.437022 2.929749 3.797131 5.202033 4.616624 3.879830 0.000000 5.590114 6.190131 5.711527 2.662211 4.481561 3.650296 4.387044 2.969900 3.265164 4.248567 5.539413 2.186835 4.717457 3.468473 6.448167 4.010102 1.095885 5.531781 3.472834 2.192813 5.941732 3.320028 6.287543 6.106858 6.650943 2.830282 6.264289 5.343556 4.918173 5.457389 7.018555 7.241448 4.421781 0.000000 7.945803 5.979746 7.585159 8.285593 4.166665 7.855734 8.962846 5.761935 7.243944 5.498045 6.731190 4.656906 8.061040 3.447561 7.020443 2.155719 4.918515 1.105847 2.671255 4.090321 6.831057 8.259568 2.178743 6.061303 5.255791 7.571645 6.941986 9.123415 7.992778 4.017937 6.624780 8.116906 7.922797 5.994145 0.000000 6.670439 4.494424 6.286194 7.936104 2.951485 7.023873 8.332731 4.940685 6.443737 4.325458 5.340456 4.204746 7.050063 2.805652 5.441648 2.174551 4.943131 1.110961 3.372840 4.589465 5.372222 7.667712 2.186049 4.860741 4.178154 6.996472 5.522557 8.114484 7.055667 2.520432 4.934989 6.519791 6.912231 6.015697 1.770970 0.000000 8.020821 6.731056 7.718094 6.899768 4.692002 7.149857 7.957005 5.329399 6.590265 5.669134 7.138776 3.913716 7.723278 3.397770 7.710132 2.164276 3.452941 2.770328 1.097468 2.182984 7.311537 7.194394 3.687341 6.560128 6.076313 6.601831 7.546076 8.689659 7.679224 5.062575 7.652344 8.788508 7.487896 4.366350 2.428328 3.660494 0.000000 7.614015 7.166513 7.395238 5.017782 5.273218 5.978792 6.439268 4.777410 5.572734 5.688218 7.169300 3.422233 6.944092 3.887831 7.932352 3.463833 2.169636 4.751214 2.180282 1.095710 7.377429 5.635989 5.601448 6.868136 6.855823 5.261118 7.768457 7.715377 6.999262 6.021570 8.217191 8.897145 6.574352 2.527392 4.758810 5.504820 2.492668 0.000000 7.767926 7.110664 8.403667 8.587531 4.233558 8.170202 9.730229 5.749528 7.152808 5.447061 6.606035 4.810440 7.689179 3.709088 7.337458 2.835915 5.180667 2.198149 3.417505 4.573172 7.602543 8.728271 1.104265 7.606287 7.147039 7.313173 6.488471 8.772356 7.276640 4.130394 6.970171 8.352692 8.402447 6.198524 2.525162 3.105424 3.415767 5.273895 0.000000 8.001364 6.712412 8.385824 9.557996 4.386596 8.773727 10.355818 6.387690 7.863888 5.732857 6.651135 5.648193 8.248476 4.291886 7.063310 3.520719 6.288531 2.206782 4.475098 5.775514 7.401019 9.479932 1.105749 7.300620 6.649372 8.246907 6.445391 9.349418 7.922931 3.874796 6.450970 8.057560 8.801016 7.363264 2.527500 2.511108 4.465649 6.575209 1.790681 0.000000 6.413336 5.919218 7.237441 8.210916 3.008817 7.336115 9.126373 4.880014 6.292258 4.217601 5.142398 4.332821 6.567823 3.086932 5.824400 2.834049 5.166929 2.213704 3.974738 4.998192 6.312527 8.135349 1.105695 6.698984 6.420438 6.661892 4.895474 7.664594 6.170102 2.672632 5.377636 6.788977 7.425934 6.179629 3.110577 2.577806 4.374933 5.932224 1.779482 1.790881 0.000000 6.181352 6.571628 4.893928 2.538401 7.143247 3.262490 1.015882 5.288899 4.537210 6.325410 6.816722 5.589059 5.665548 6.768839 7.025089 7.627639 5.343917 8.978856 7.403553 6.352511 5.962449 2.066783 10.043812 6.035476 7.174220 4.554434 7.873639 5.552967 6.567221 7.995387 7.940738 7.340388 3.552866 4.648210 9.453100 8.971474 8.250868 6.540029 10.293840 11.000298 9.827983 0.000000 5.024526 5.279412 3.347485 3.261335 6.402441 2.564077 1.017935 4.748972 4.032352 5.477346 5.671314 5.368622 4.883658 6.357133 5.623668 7.382177 5.571607 8.586140 7.484699 6.677862 4.527366 2.128819 9.625058 4.897593 6.239955 4.458037 6.755758 4.774916 5.924420 7.139814 6.569346 5.818393 2.342365 5.135939 9.177655 8.385694 8.413519 7.125525 10.045493 10.506606 9.304876 1.760328 0.000000 5.771191 2.118647 2.823866 6.842275 5.263650 5.316922 5.451955 5.500205 6.031960 5.168747 5.267291 5.769202 6.607361 5.623345 4.185694 6.254577 6.517885 6.666794 6.921361 7.043355 2.790744 5.809708 7.879292 1.105073 2.201725 6.961229 6.167876 7.110880 7.441900 5.331643 4.364657 4.689452 4.515096 6.915056 7.132246 5.916282 7.615461 7.803904 8.701534 8.343242 7.747282 6.109640 4.826658 0.000000 5.124065 2.121094 2.581885 5.369930 4.127890 4.139201 4.398826 4.091519 4.744014 4.066475 4.613619 4.138469 5.627570 4.162293 4.039368 4.806417 4.756328 5.509781 5.310412 5.292905 2.641202 4.507550 6.783923 1.104292 2.199610 5.551031 5.599240 6.243265 6.399166 4.463211 4.369201 4.799762 3.592212 5.156979 5.985210 4.989741 6.070397 6.039050 7.463902 7.420901 6.694603 5.040125 4.068557 1.794191 0.000000 7.390958 3.400241 4.881392 7.633043 5.484512 6.665455 6.702542 6.208577 7.136816 5.965877 6.572482 5.864776 8.008689 5.396317 5.782109 5.424161 6.316505 5.573291 5.891363 6.314863 4.582884 6.917756 7.003676 2.162822 1.105114 7.889525 7.365364 8.715331 8.660205 5.452316 5.662583 6.582820 6.146845 6.923161 5.664282 4.871883 6.262483 6.941131 7.763151 7.343615 7.232353 7.155013 6.377455 2.544025 2.556967 0.000000 6.947165 2.674134 4.723121 8.377543 5.063505 6.983484 7.496474 6.246485 7.263852 5.613183 5.938284 6.128013 7.828416 5.395074 4.924419 5.550949 6.916310 5.384038 6.393590 7.018720 4.037624 7.560631 6.585125 2.181251 1.103567 8.156918 6.552900 8.584799 8.402145 4.737263 4.527167 5.680529 6.338764 7.638040 5.662420 4.432733 6.830658 7.825547 7.516177 6.763417 6.669474 8.129414 7.065210 2.559252 3.115471 1.790478 0.000000 6.434007 2.694044 4.581654 7.212503 3.901373 6.129499 6.749121 5.061701 6.240012 4.640415 5.389914 4.635937 7.031420 3.871837 4.823217 3.871082 5.290602 3.896585 4.613217 5.262236 3.947220 6.599732 5.264609 2.175880 1.103646 6.994308 6.049448 7.887617 7.509157 3.774328 4.562783 5.791220 5.713463 6.088033 4.156157 3.135291 5.061979 6.063778 6.074679 5.628819 5.451997 7.335363 6.550404 3.113736 2.532634 1.787982 1.794560 0.000000 C18H23N3O4 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 0 322.2102999999998 AuxInfo=1/0/N:23,25,18,24,20,19,17,15,13,16,12,9,11,21,8,14,10,22,7,6,5,3,4,2,1/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:48OOO1O1NNNC3CC3CC3CC3CC3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s5s8;s1s10;s8;s1s9;s5s12;s11;s14;s12;s16;s16;s17s19;s2s3s15;s4s6s7;s18;s2;s24;s9;s11;s13;s13;s5;s15;s15;s6;s17;s18;s18;s19;s20;s23;s23;s23;s7;s7;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2576961 0.1893264 0.1592544 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= 19306 NPrTT= 98497 LenC2= 17111 LenP2D= 53193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.66D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 287 288 288 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1162.92735484810 -1162.29245798442 0.634896863683 -1162.85736958290 -0.564911598483 -1160.67404931541 2.183320267493 -1163.34326399582 -2.669214680416 -1163.28903292204 0.054231073785 -1163.43052319360 -0.141490271566 -1163.43643664879 -0.005913455184 -1163.43784322031 -0.001406571521 -1163.43802326183 -0.000180041518 -1163.43803687932 -0.000013617495 -1163.43814486804 -0.000107988715 -1163.43814877183 -0.000003903791 -1163.43814667718 0.000002094646 -1163.43815021881 -0.000003541628 -1163.43815029763 -0.000000078825 -1163.43815030906 -0.000000011426 -1163.43815030968 -0.000000000617 -1163.43815030984 -0.000000000160 -1163.43815030980 0.000000000036 -1163.43815031 20 1.157859652696e+03 -7.399364955786e+03 2.736307835363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 402653184 MDV= 402472199 LenX= 402472199 LenY= 402384142 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652404 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= 790000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 4.13D+02 1.12D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.63D+02 2.46D+00. 144 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 6.96D-01 5.95D-02. 144 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 3.64D-04 1.34D-03. 97 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 4.80D-08 1.13D-05. 7 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 4.31D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 2.44D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 682 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.350 -2.412 224.864 -12.700 -29.038 194.917 434.376 -16.034 446.275 -30.749 -91.977 332.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11189.500S Thu Nov 2 10:44:49 2017 -18.81755 -18.77320 -18.77095 -18.70300 -14.04423 -13.99772 -13.99408 -10.04318 -10.00488 -9.98291 -9.96424 -9.94348 -9.93911 -9.93611 -9.93210 -9.92981 -9.90784 -9.90658 -9.90269 -9.89788 -9.89636 -9.89230 -9.89078 -9.88808 -9.88707 -1.01849 -0.94390 -0.93882 -0.92971 -0.89737 -0.82709 -0.79839 -0.76341 -0.74168 -0.73004 -0.70908 -0.69975 -0.66837 -0.66122 -0.64497 -0.60719 -0.58084 -0.57721 -0.56725 -0.54024 -0.53624 -0.52872 -0.51356 -0.49876 -0.48771 -0.47167 -0.46653 -0.45530 -0.44957 -0.44224 -0.43270 -0.42398 -0.42290 -0.40721 -0.40611 -0.39759 -0.38689 -0.38182 -0.37870 -0.36885 -0.36767 -0.36573 -0.35781 -0.35651 -0.35269 -0.34557 -0.34254 -0.34037 -0.32948 -0.32498 -0.32253 -0.31910 -0.31053 -0.30864 -0.29528 -0.28452 -0.28331 -0.27124 -0.26719 -0.24425 -0.23650 -0.21814 -0.20420 -0.19578 -0.19240 -0.18818 -0.17358 -0.06354 -0.03909 -0.00752 0.01733 0.02783 0.03670 0.04373 0.05001 0.06761 0.07012 0.08865 0.09337 0.09891 0.10702 0.11306 0.11464 0.11815 0.12192 0.12675 0.12837 0.13399 0.13476 0.14252 0.14792 0.14883 0.15335 0.15843 0.16262 0.16486 0.16786 0.16837 0.17073 0.18049 0.18147 0.18233 0.18695 0.18776 0.19231 0.19745 0.20603 0.20982 0.21304 0.21441 0.22392 0.22965 0.23788 0.23927 0.24199 0.24797 0.25304 0.26206 0.26523 0.27224 0.27575 0.28188 0.28620 0.29353 0.30275 0.30667 0.30793 0.31965 0.32568 0.33315 0.33361 0.33906 0.34220 0.34578 0.35776 0.35966 0.36423 0.36776 0.36819 0.37692 0.38354 0.38657 0.39329 0.40448 0.40736 0.41112 0.41910 0.42258 0.43053 0.43649 0.43912 0.44477 0.45459 0.45815 0.46491 0.47036 0.47926 0.49358 0.49686 0.50368 0.51158 0.51315 0.52037 0.53129 0.53659 0.54512 0.55746 0.56554 0.57962 0.59301 0.60348 0.61096 0.62149 0.63710 0.63889 0.65667 0.66518 0.68086 0.69128 0.70481 0.73212 0.74056 0.75968 0.76442 0.78465 0.80124 0.80810 0.81509 0.82199 0.82535 0.85464 0.86069 0.87359 0.88666 0.89080 0.89812 0.91929 0.92857 0.93632 0.94725 0.94798 0.95562 0.96184 0.96544 0.97568 0.98765 0.99544 1.00625 1.01944 1.04240 1.04872 1.06905 1.07251 1.07830 1.08628 1.08934 1.09137 1.10061 1.11074 1.11831 1.13091 1.13566 1.14908 1.15778 1.16792 1.18290 1.19584 1.21160 1.23827 1.25295 1.27280 1.27922 1.29329 1.30928 1.33492 1.33884 1.37654 1.40793 1.42222 1.47784 1.53345 1.56879 1.70666 1.73216 1.73638 1.82977 22.32746 22.39542 22.42139 22.48271 22.51223 22.56057 22.57254 22.58623 22.60080 22.61760 22.63837 22.64248 22.65757 22.68023 22.70036 22.73308 22.79541 22.83458 31.46820 31.52843 31.54752 41.50222 41.53125 41.56309 41.58566 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 O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.257347 -0.263586 -0.276898 -0.332191 -0.483829 -0.382205 -0.651194 0.295449 -0.269061 0.088855 -0.125436 0.126710 -0.389865 0.012890 -0.510185 0.434569 -0.432807 -0.551410 -0.441900 -0.254145 0.295547 0.236777 -0.672424 -0.227960 -0.675433 0.281701 0.228714 0.240006 0.204594 0.305675 0.220837 0.264193 0.358496 0.288281 0.221870 0.190111 0.225445 0.221381 0.232954 0.215785 0.211621 0.331803 0.311984 0.227147 0.243745 0.217248 0.226652 0.236836 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 O O O O N N N C C C C C C C C C C C C C C C C C C -0.257347 -0.263586 -0.276898 -0.332191 -0.178154 -0.023709 -0.007408 0.295449 0.012640 0.088855 0.103278 0.126710 0.054736 0.012890 -0.025155 0.434569 -0.144526 -0.139429 -0.216455 -0.032764 0.295547 0.236777 -0.012063 0.242932 0.005303 0.00000 -1.19416863e+00 2.27120748e+00 2.41091067e-01 2.51349517e+02 -2.41246003e+00 2.24864258e+02 -1.26997459e+01 -2.90384183e+01 1.94917087e+02 -5.4839 0.0004 0.0007 0.0008 7.2860 8.5645 15.6800 23.5535 35.5082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1079 23.5087 35.4899 46.0287 51.1135 59.9417 69.1559 71.6710 83.0005 110.5603 125.0903 146.1482 157.7706 165.3739 186.6686 206.0980 213.5184 230.5391 242.4632 260.9728 268.9284 284.4813 333.6331 350.8072 365.8605 371.6224 386.3609 399.5399 423.2418 460.0472 464.8364 478.7788 483.1700 503.0237 532.0515 557.4286 562.4192 576.5002 598.5384 606.7814 624.0229 651.9001 693.8188 710.4367 718.4106 745.4091 760.7511 780.2415 785.6571 795.7916 803.8941 807.1990 816.5341 835.2760 852.0164 886.4446 910.7025 920.3130 945.8460 964.4837 980.3476 981.0954 995.8049 1014.3057 1024.1767 1027.7826 1036.4083 1054.7363 1060.9925 1071.9721 1107.4614 1112.5293 1121.9377 1136.2183 1138.1037 1174.2430 1177.5675 1214.9190 1217.5501 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