Gaussian 09 GINC-KIMIK2069 CBGUSER 000237984 EM64L-G09RevD.01 9-Jan-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 244.1613999999999 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,9,10,8,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,15.2,17.1/rA:41OO1ONN2CCC3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;;s5s6s7;s6;s6;s7;s7;s2s4s7;s9;s10;s11;s12;s14s15;s16s17;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1558.inp" -scrdir="/scratch/" chk=000237984.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 000237984 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 4 40 13 5 41 6 13 8 8 9 10 8 11 12 13 14 20 21 15 22 23 16 24 25 17 26 27 18 28 29 18 30 31 19 32 33 19 34 35 36 37 38 39 1.4078 1.0159 1.2032 1.3929 1.0153 1.519 1.4493 1.2929 1.5472 1.5424 1.5413 1.5325 1.5418 1.5416 1.5438 1.5313 1.1058 1.1129 1.5323 1.1108 1.1069 1.5334 1.1055 1.1117 1.5332 1.1115 1.106 1.5338 1.1089 1.1063 1.5335 1.1063 1.1093 1.5344 1.1119 1.1051 1.5347 1.1052 1.1109 1.1068 1.1059 1.1064 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 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 4 5 1 1 6 3 4 4 4 8 8 9 8 8 8 11 11 12 5 5 6 6 6 6 14 14 20 6 6 6 15 15 22 7 7 7 16 16 24 7 7 7 17 17 26 2 2 4 9 9 9 18 18 28 10 10 10 18 18 30 11 11 11 19 19 32 12 12 12 19 19 34 14 14 14 15 15 36 16 16 16 17 17 38 1 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 40 41 6 13 13 8 8 9 10 9 10 10 11 12 13 12 13 13 6 7 7 14 20 21 20 21 21 15 22 23 22 23 23 16 24 25 24 25 25 17 26 27 26 27 27 4 7 7 18 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 19 34 35 34 35 35 15 36 37 36 37 37 17 38 39 38 39 39 103.3893 102.4446 110.7909 114.6531 112.3697 114.4588 100.5647 111.482 106.4895 111.1918 113.7505 112.6291 110.2704 110.5973 104.0559 111.5607 109.9817 110.1228 119.8721 128.9752 111.1515 112.2614 110.3972 108.4641 110.3212 109.5959 105.5622 112.6934 108.2994 109.9623 109.5945 110.1677 105.8781 111.6419 110.4093 108.384 110.236 109.7716 106.2341 111.5569 108.5235 110.2199 109.8082 110.3617 106.2113 122.9678 129.956 106.7779 111.2304 109.9866 109.549 109.6734 110.1696 106.1029 111.5766 109.4107 109.943 110.1293 109.6477 105.9797 111.2676 109.5772 109.8105 109.4189 110.3131 106.3278 111.2141 109.7974 109.6988 110.2876 109.4024 106.3183 110.5998 110.0094 109.9816 110.0503 109.9658 106.1391 110.5827 110.0827 109.8849 110.0625 109.8983 106.2388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 40 40 41 1 1 1 13 13 13 1 1 6 6 3 3 4 4 9 9 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 11 11 12 12 13 13 8 8 8 12 12 12 13 13 13 8 8 8 11 11 11 13 13 13 8 8 11 11 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 1 1 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 4 5 6 6 6 6 6 6 13 13 13 13 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 6 13 8 8 9 10 8 9 10 2 7 2 7 6 7 5 7 5 7 5 7 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 5 6 5 6 5 6 16 24 25 16 24 25 16 24 25 17 26 27 17 26 27 17 26 27 2 4 2 4 2 4 18 28 29 18 28 29 18 28 29 18 30 31 18 30 31 18 30 31 19 32 33 19 32 33 19 32 33 19 34 35 19 34 35 19 34 35 15 36 37 15 36 37 15 36 37 14 36 37 14 36 37 14 36 37 17 38 39 17 38 39 17 38 39 16 38 39 16 38 39 16 38 39 146.4165 -85.1084 179.8693 152.0433 34.1015 -89.1091 22.3451 -95.5967 141.1927 34.947 -150.7615 162.625 -23.0835 179.3738 -0.1822 167.147 -13.2231 -74.6984 104.9315 53.724 -126.6462 -169.5876 66.8693 -48.3398 79.0722 -44.471 -159.68 -49.9493 -173.4925 71.2985 171.6133 50.2034 -65.0553 -78.5613 160.0287 44.77 49.1225 -72.2875 172.4538 62.5087 -117.0785 -61.3607 119.0521 -179.5875 0.8253 -176.4577 60.5397 -55.4359 -53.1475 -176.15 67.8743 69.3515 -53.651 -169.6267 176.4127 55.3062 -60.6177 53.2885 -67.818 176.258 -69.1295 169.764 53.84 -173.3635 12.8865 -55.2607 130.9893 68.0838 -105.6661 54.457 -67.2523 176.4946 178.0426 56.3333 -59.9198 -66.1391 172.1515 55.8985 -52.78 -174.9017 69.0989 67.8912 -54.2305 -170.2299 -175.997 61.8813 -54.1181 55.1439 -65.993 177.5669 178.2451 57.1082 -59.3319 -65.0669 173.7961 57.356 -55.4435 -177.7892 65.7193 64.9119 -57.4338 -173.9254 -178.332 59.3223 -57.1693 -57.8312 63.9495 -179.4872 64.0603 -174.159 -57.5957 -179.508 -57.7274 58.8359 56.945 -64.8116 178.6104 178.6519 56.8953 -59.6827 -65.1042 173.1392 56.5611 -56.9096 64.924 -178.4055 64.32 -173.8465 -57.1759 -179.042 -57.2084 59.4622 57.0701 -64.7753 178.5581 179.1319 57.2865 -59.3801 -64.2661 173.8885 57.2219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11622 LenP2D= 38055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.07D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00368 0.00481 0.00493 0.00512 0.00543 0.00598 0.00644 0.00766 0.00989 0.01386 0.01444 0.01819 0.01841 0.02119 0.02197 0.02774 0.03721 0.03780 0.03828 0.03961 0.04198 0.04292 0.04529 0.04593 0.04765 0.04769 0.04868 0.04889 0.05047 0.05103 0.05282 0.05461 0.05485 0.05804 0.05853 0.05911 0.06289 0.06331 0.06682 0.07518 0.07920 0.07980 0.07981 0.08058 0.08075 0.08094 0.08099 0.08191 0.08230 0.08289 0.08352 0.08416 0.08606 0.10251 0.11333 0.11393 0.12001 0.12042 0.12104 0.12241 0.13263 0.14538 0.15800 0.16139 0.16296 0.17484 0.18308 0.20621 0.21407 0.21975 0.25319 0.25804 0.26242 0.26884 0.27089 0.27176 0.27392 0.27840 0.27872 0.28364 0.28574 0.28667 0.28804 0.28926 0.29270 0.29480 0.31083 0.31411 0.32263 0.32364 0.32451 0.32502 0.32601 0.32646 0.32762 0.32927 0.32946 0.32953 0.32981 0.33012 0.33018 0.33035 0.33050 0.33059 0.33070 0.33118 0.33162 0.33290 0.35599 0.37406 0.43057 0.44609 0.45576 0.49293 0.74816 0.84022 RFO step: Lambda=-3.70872714D-07. 1 2 3 0.00153816 0.00000258 0.00000000 0.00000468 0.00000453 0.00000453 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 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 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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.70700 1.91011 2.41770 2.78909 1.87359 2.79415 2.58167 2.47675 2.93414 2.94826 2.94761 2.91541 2.96446 2.96541 2.90862 2.91974 2.09078 2.09337 2.92068 2.09338 2.09092 2.92343 2.09261 2.08812 2.92362 2.08821 2.09268 2.92201 2.09048 2.09213 2.92168 2.09215 2.09037 2.92188 2.08980 2.09305 2.92231 2.09306 2.08982 2.09753 2.09144 2.09817 2.09165 1.75975 1.77278 2.09201 2.09186 2.09931 1.95986 1.69891 1.91845 1.91909 1.98998 1.99110 1.93234 1.94809 1.94406 1.77818 1.92811 1.93086 1.93003 2.04095 2.26988 1.97235 1.97487 1.90548 1.86241 1.93394 1.91279 1.87016 1.97516 1.86266 1.90555 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-1.11434 -1.38953 2.78880 0.77270 0.88320 -1.22165 3.04543 1.08087 -2.06249 -1.08321 2.05662 3.14140 -0.00196 -3.08451 1.05663 -0.97437 -0.91112 -3.05318 1.19901 1.23190 -0.91015 -2.94115 3.08404 0.97305 -1.05744 0.90891 -1.20208 3.05061 -1.23440 2.93779 0.90730 3.14018 -0.00119 -1.07040 2.07142 1.07134 -2.07003 0.95085 -1.15968 3.08028 3.09759 0.98706 -1.05616 -1.12553 3.04713 1.00390 -0.94922 -3.07920 1.16120 1.12720 -1.00278 -3.04557 -3.09595 1.05725 -0.98553 0.96547 -1.14545 3.09042 3.09786 0.98694 -1.06038 -1.12067 3.05160 1.00428 -0.96092 -3.08618 1.15005 1.12600 -0.99927 -3.04621 -3.09302 1.06490 -0.98205 -0.98858 1.11935 -3.11581 1.12404 -3.05121 -1.00319 -3.10266 -0.99473 1.05329 0.98790 -1.11998 3.11544 3.10185 0.99397 -1.05379 -1.12446 3.05085 1.00309 -0.99348 1.11830 -3.11637 1.12209 -3.04931 -1.00080 -3.10219 -0.99041 1.05811 0.99121 -1.12047 3.11426 3.10025 0.98858 -1.05988 -1.12517 3.04634 0.99788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000027 0.007483 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.684507e-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 1 1 2 3 3 4 4 5 6 6 6 7 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 4 40 13 5 41 6 13 8 8 9 10 8 11 12 13 14 20 21 15 22 23 16 24 25 17 26 27 18 28 29 18 30 31 19 32 33 19 34 35 36 37 38 39 1.4325 1.0108 1.2794 1.4759 0.9915 1.4786 1.3662 1.3106 1.5527 1.5601 1.5598 1.5428 1.5687 1.5692 1.5392 1.5451 1.1064 1.1078 1.5456 1.1078 1.1065 1.547 1.1074 1.105 1.5471 1.105 1.1074 1.5463 1.1062 1.1071 1.5461 1.1071 1.1062 1.5462 1.1059 1.1076 1.5464 1.1076 1.1059 1.11 1.1067 1.1103 1.1069 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 1 1 6 3 4 4 4 8 8 9 8 8 8 11 11 12 5 5 6 6 6 6 14 14 20 6 6 6 15 15 22 7 7 7 16 16 24 7 7 7 17 17 26 2 2 4 9 9 9 18 18 28 10 10 10 18 18 30 11 11 11 19 19 32 12 12 12 19 19 34 14 14 14 15 15 36 16 16 16 17 17 38 1 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 40 41 6 13 13 8 8 9 10 9 10 10 11 12 13 12 13 13 6 7 7 14 20 21 20 21 21 15 22 23 22 23 23 16 24 25 24 25 25 17 26 27 26 27 27 4 7 7 18 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 19 34 35 34 35 35 15 36 37 36 37 37 17 38 39 38 39 39 100.8261 101.5729 119.8634 119.8548 120.2818 112.2918 97.3402 109.9193 109.9559 114.0174 114.0817 110.7151 111.6174 111.3865 101.8823 110.4728 110.6302 110.5824 116.9379 130.0545 113.0075 113.1519 109.1757 106.7084 110.8065 109.595 107.1523 113.1685 106.7225 109.1797 109.5734 110.7837 107.1632 112.357 109.2923 107.4498 110.254 109.8263 107.5064 112.419 107.4416 109.2441 109.8367 110.2416 107.4999 121.2665 131.2454 107.488 111.3131 109.4805 108.9238 109.2681 110.4544 107.3114 111.3587 108.8869 109.4548 110.4629 109.2647 107.3214 111.3822 109.6259 108.7221 109.1803 110.3153 107.5331 111.4253 108.7079 109.6732 110.3079 109.137 107.5059 110.6523 109.4892 110.0905 109.4949 110.0547 106.9838 110.7029 109.5855 109.9321 109.5943 109.9192 107.0332 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 40 40 41 1 1 1 13 13 13 1 1 6 6 3 3 4 4 9 9 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 11 11 12 12 13 13 8 8 8 12 12 12 13 13 13 8 8 8 11 11 11 13 13 13 8 8 11 11 12 12 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 1 1 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 4 5 6 6 6 6 6 6 13 13 13 13 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 6 13 8 8 9 10 8 9 10 2 7 2 7 6 7 5 7 5 7 5 7 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 5 6 5 6 5 6 16 24 25 16 24 25 16 24 25 17 26 27 17 26 27 17 26 27 2 4 2 4 2 4 18 28 29 18 28 29 18 28 29 18 30 31 18 30 31 18 30 31 19 32 33 19 32 33 19 32 33 19 34 35 19 34 35 19 34 35 15 36 37 15 36 37 15 36 37 14 36 37 14 36 37 14 36 37 17 38 39 17 38 39 17 38 39 16 38 39 16 38 39 16 38 179.8033 -0.2235 179.9225 -180.0924 61.0149 -61.115 -0.0655 -118.9582 118.9119 0.1018 180.04 -179.9251 0.0132 -180.0469 -0.131 -179.9765 0.0934 -64.2885 115.7814 64.2703 -115.6598 -172.3933 63.708 -51.7843 79.5328 -44.3659 -159.8582 -50.7154 -174.614 69.8937 172.2826 51.6809 -63.8336 -79.5881 159.8102 44.2957 50.6261 -69.9756 174.5099 61.9121 -118.1693 -62.0911 117.8275 179.99 -0.0914 -176.6867 60.5915 -55.7753 -52.1704 -174.8922 68.741 70.617 -52.1048 -168.4716 176.6966 55.7397 -60.5897 52.0484 -68.9086 174.762 -70.767 168.2761 51.9467 179.9772 0.0474 -61.2403 118.8299 61.4833 -118.4465 54.525 -66.3876 176.5512 177.5255 56.6129 -60.4483 -64.4303 174.6571 57.596 -54.3746 -176.4162 66.5462 64.5942 -57.4474 -174.485 -177.3753 60.5831 -56.4545 55.3102 -65.6344 177.0713 177.4883 56.5437 -60.7506 -64.2251 174.8302 57.5359 -55.0443 -176.8142 65.9057 64.5281 -57.2419 -174.522 -177.1945 61.0355 -56.2446 -56.6557 64.1222 -178.531 64.3813 -174.8408 -57.494 -177.7909 -57.0131 60.3338 56.5826 -64.1919 178.479 177.7076 56.9331 -60.396 -64.4494 174.7761 57.4469 -56.9342 64.0625 -178.5666 64.2709 -174.7324 -57.3615 -177.7662 -56.7695 60.6014 56.7998 -64.1917 178.4398 177.6376 56.646 -60.7225 -64.4632 174.5452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,9,10,8,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,15.2,17.1/rA:41OO1ONN2CCC3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;;s5s6s7;s6;s6;s7;s7;s2s4s7;s9;s10;s11;s12;s14s15;s16s17;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.789544 0.000000 5.839435 5.326386 0.000000 1.407814 2.333662 4.579526 0.000000 4.761932 4.859047 1.392950 3.584744 0.000000 2.409870 3.590643 3.712240 1.519010 2.461327 0.000000 3.644657 2.493414 2.834604 2.403229 2.552010 2.540409 0.000000 3.589307 3.607511 2.259033 2.358618 1.292902 1.547216 1.532521 0.000000 2.708991 4.298790 4.399974 2.530293 3.166953 1.542400 3.497698 2.549159 0.000000 3.144694 4.719469 4.356345 2.451991 3.046745 1.541346 3.720761 2.586618 2.565969 0.000000 4.556327 3.084205 3.039185 3.585818 3.170796 3.600666 1.541848 2.522535 4.032231 4.971040 0.000000 4.697772 3.170813 3.029265 3.364203 3.169079 3.622170 1.541555 2.527298 4.851847 4.374363 2.549628 0.000000 2.405078 1.203237 4.295637 1.449262 3.696722 2.466456 1.543837 2.425137 3.343153 3.654849 2.527362 2.529300 0.000000 4.138229 5.754795 4.495029 3.888722 3.255491 2.552096 4.528779 3.241328 1.531255 2.968474 4.958950 5.758562 4.717246 0.000000 4.427334 6.076634 4.475506 3.842673 3.162180 2.558493 4.714875 3.286856 2.970151 1.532260 5.750799 5.386280 4.947460 2.521782 0.000000 5.317604 3.090857 4.263193 4.464497 4.597470 4.871861 2.544084 3.892159 5.366070 6.213573 1.533363 2.964002 3.101752 6.425033 7.150748 0.000000 5.434665 3.172515 4.257569 4.287395 4.596452 4.885664 2.542442 3.894300 5.998181 5.750598 2.963428 1.533223 3.100091 7.052982 6.862925 2.522968 0.000000 4.539623 6.489091 5.116303 4.305899 3.788143 2.973747 5.297212 3.879868 2.529503 2.535275 6.047342 6.285648 5.415196 1.533830 1.533497 7.504610 7.694644 0.000000 6.099254 3.687978 4.361154 5.054194 4.940458 5.506553 2.970558 4.364996 6.322435 6.617736 2.532291 2.531571 3.706241 7.325273 7.593802 1.534420 1.534668 8.214555 0.000000 3.015018 4.020531 4.344032 2.844591 3.350990 2.188727 3.284849 2.684580 1.105755 3.518926 3.406520 4.784205 3.192794 2.177950 3.967783 4.684057 5.752157 3.490993 5.824100 0.000000 2.260657 4.449243 5.469455 2.671460 4.215275 2.169050 4.235289 3.474810 1.112884 2.892228 4.826844 5.568867 3.686435 2.174008 3.418784 6.014545 6.616404 2.825218 7.013539 1.766774 0.000000 2.798277 4.876270 5.427372 2.579845 4.115853 2.164420 4.426200 3.498803 2.897162 1.110780 5.688755 5.109876 3.981995 3.435200 2.173297 6.831034 6.359788 2.846028 7.290341 3.901358 2.783834 0.000000 3.671044 4.754895 4.249877 2.729487 3.138155 2.183098 3.667564 2.731247 3.515619 1.106900 5.081594 3.917074 3.725899 3.956204 2.177738 6.202218 5.299053 3.494130 6.346553 4.344310 3.901239 1.769698 0.000000 4.274006 3.243969 3.596955 3.579747 3.458083 3.510595 2.188237 2.778212 3.512450 5.008270 1.105545 3.508961 2.724583 4.461124 5.706942 2.178561 3.964135 5.723098 3.492596 2.666716 4.241550 5.633039 5.349374 0.000000 5.425351 4.149348 2.335225 4.362205 2.874033 4.047075 2.166630 2.707705 4.444107 5.289865 1.111679 2.841747 3.476447 5.062545 5.824823 2.177217 3.393390 6.141739 2.821160 3.864669 5.385301 6.151240 5.360916 1.773479 0.000000 5.552297 4.217883 2.324198 4.173828 2.874881 4.069470 2.168044 2.714946 5.238071 4.704793 2.843174 1.111467 3.478975 5.888848 5.448223 3.392801 2.177406 6.391149 2.819363 5.180110 6.094710 5.592964 4.210429 3.850673 2.684310 0.000000 4.524914 3.382752 3.580678 3.188597 3.452217 3.544306 2.185923 2.782142 4.972312 3.941811 3.507967 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4.311764 4.388507 4.688998 4.969288 2.588505 3.953458 5.690594 6.234353 1.547013 2.991785 3.168777 6.802774 7.261151 0.000000 5.461149 3.245650 4.311792 4.388207 4.686716 4.966756 2.589945 3.952172 6.235047 5.683251 2.992146 1.547112 3.171111 7.258767 6.796762 2.544148 0.000000 4.729131 6.620720 5.225768 4.332070 3.809570 3.022476 5.409408 3.962076 2.552413 2.553374 6.316839 6.310100 5.484992 1.546263 1.546087 7.769814 7.765448 0.000000 6.189728 3.811683 4.411190 5.068413 5.041141 5.599280 3.021648 4.430738 6.605483 6.601390 2.555019 2.555946 3.781872 7.622358 7.620551 1.546190 1.546418 8.387054 0.000000 3.431303 4.467403 4.382511 2.762148 3.262671 2.189093 3.544903 2.741376 1.106393 3.519024 3.766784 5.035047 3.485445 2.196757 3.985545 5.118081 6.101414 3.517383 6.217210 0.000000 2.625975 4.712706 5.518263 2.628519 4.154072 2.157537 4.384328 3.502242 1.107762 2.845475 5.069347 5.703697 3.852083 2.182279 3.400593 6.310090 6.825477 2.830164 7.269344 1.781612 0.000000 2.627312 4.711250 5.519688 2.628362 4.154888 2.157431 4.383405 3.502662 2.846349 1.107766 5.707346 5.060099 3.851348 3.402754 2.182443 6.824334 6.302291 2.832387 7.264773 3.849005 2.677254 0.000000 3.435044 4.467438 4.384293 2.763646 3.262903 2.188900 3.544093 2.741997 3.519121 1.106467 5.036105 3.756368 3.486162 3.985135 2.196963 6.097552 5.107900 3.517913 6.209934 4.347640 3.848842 1.781801 0.000000 4.473841 3.365762 3.639097 3.365388 3.520472 3.591528 2.198864 2.818168 3.835343 5.089922 1.107360 3.532978 2.729992 4.898934 5.925252 2.192165 3.989875 6.080445 3.515865 3.072053 4.518850 5.665197 5.329555 0.000000 5.575498 4.262230 2.362238 4.230475 2.951972 4.110876 2.172898 2.749691 4.669871 5.355598 1.104986 2.854103 3.482389 5.381888 5.983013 2.184906 3.406207 6.401818 2.833667 4.130211 5.574103 6.183578 5.357078 1.784208 0.000000 5.571841 4.263275 2.363897 4.226459 2.946763 4.103969 2.173263 2.745251 5.350721 4.658988 2.855584 1.105035 3.481889 5.974992 5.372216 3.409315 2.185164 6.392607 2.837395 5.355665 6.178589 5.563150 4.117133 3.862772 2.687922 0.000000 4.466816 3.364903 3.643142 3.357834 3.516652 3.581275 2.198706 2.813482 5.081098 3.821526 3.532419 1.107400 2.727520 5.914570 4.887423 3.988088 2.192123 6.068866 3.516446 5.323393 5.655543 4.503847 3.057138 4.365506 3.861871 1.784206 0.000000 5.108851 6.262509 3.787933 4.256525 2.585579 2.886971 4.530358 3.086430 2.179666 3.391035 4.972625 5.607055 5.040970 1.106235 2.812826 6.513644 7.004108 2.177980 7.260943 2.508454 3.093140 4.075732 4.208841 4.658283 4.824880 5.500579 5.751000 0.000000 5.047827 6.753708 5.459497 4.652022 4.191060 3.534346 5.599816 4.303575 2.173104 3.989408 6.000257 6.867207 5.681794 1.107107 3.508696 7.471210 8.175827 2.193875 8.425019 2.524820 2.488557 4.227804 5.032765 5.424238 6.072905 6.963051 6.951030 1.782782 0.000000 5.047839 6.753228 5.465011 4.651998 4.194655 3.534186 5.600900 4.305956 3.988326 2.173069 6.872576 5.992846 5.682243 3.508784 1.107116 8.176869 7.463693 2.193835 8.421834 5.032444 4.224293 2.487156 2.525290 6.961181 6.970542 6.062953 5.412433 3.826850 4.358968 0.000000 5.110437 6.263934 3.793400 4.258171 2.589991 2.888386 4.532711 3.089869 3.392164 2.179728 5.614111 4.966750 5.042978 2.813286 1.106175 7.007923 6.508195 2.177738 7.260137 4.211438 4.075137 3.092929 2.507179 5.762057 5.509713 4.815929 4.648601 2.630425 3.826744 1.782855 0.000000 4.978865 2.550108 5.130599 4.139761 5.257266 5.018521 2.875573 4.303065 5.724556 6.281664 2.182989 3.395211 2.875500 7.006750 7.465995 1.105872 2.811516 7.942978 2.176511 5.170073 6.164202 6.705516 6.169725 2.503877 3.095340 4.079689 4.208257 6.887715 7.637778 8.349689 7.371006 0.000000 6.332900 4.198658 4.799717 5.290748 5.321063 5.786945 3.534282 4.739958 6.307172 7.135297 2.172553 3.994342 4.152319 7.350207 8.067209 1.107595 3.508825 8.449837 2.192400 5.588340 6.953269 7.742686 7.077153 2.517923 2.489263 4.233891 5.036007 6.990435 7.915168 9.032739 7.766351 1.785417 0.000000 6.333541 4.204849 4.797792 5.290066 5.315971 5.782397 3.535250 4.736905 7.133597 6.297103 3.993459 2.172459 4.155328 8.061497 7.340407 3.508686 1.107601 8.441776 2.192512 7.079010 7.741645 6.943014 5.575365 5.036520 4.228455 2.487426 2.519512 7.758779 9.028358 7.903722 6.980529 3.825473 4.356898 0.000000 4.982667 2.558566 5.132853 4.143040 5.258093 5.019510 2.880112 4.305120 6.286341 5.720008 3.398937 2.183695 2.881720 7.467654 7.003460 2.812551 1.105886 7.942059 2.176159 6.177448 6.710761 6.158922 5.162414 4.214653 4.079944 3.095819 2.502655 7.371138 8.353171 7.632262 6.884933 2.627429 3.825569 1.785122 0.000000 4.516397 6.765821 6.175765 4.467319 4.719173 3.406729 5.957535 4.635523 2.827234 2.828920 6.914392 6.907803 5.752414 2.183614 2.183534 8.300581 8.296597 1.109967 8.977327 3.842115 2.653164 2.656498 3.844049 6.600002 7.141822 7.132911 6.588234 3.093176 2.508980 2.508537 3.092979 8.336579 9.011850 9.004606 8.336043 0.000000 5.835797 7.671459 5.652385 5.401354 4.355077 4.035846 6.280368 4.771668 3.511921 3.512447 7.115073 7.108106 6.502407 2.188950 2.188336 8.609909 8.604971 1.106744 9.191008 4.359966 3.836906 3.838678 4.359753 6.892844 7.064784 7.055119 6.881246 2.501030 2.537825 2.537655 2.499937 8.868134 9.238672 9.229436 8.866600 1.781734 0.000000 6.916957 4.749629 3.992379 5.675167 4.916828 5.950521 3.415521 4.592963 6.916864 6.913371 2.830814 2.833091 4.498328 7.750406 7.749187 2.185048 2.185361 8.524348 1.110306 6.521534 7.703526 7.699655 6.515027 3.843879 2.659359 2.665036 3.846918 7.238960 8.560643 8.558561 7.238720 3.093114 2.507134 2.506588 3.092868 9.226959 9.226751 0.000000 6.896247 4.310080 5.498707 5.902662 6.145457 6.579828 4.031008 5.492230 7.576878 7.572087 3.513217 3.513806 4.559527 8.660650 8.658170 2.186934 2.186968 9.432465 1.106851 7.154021 8.173055 8.167654 7.145656 4.354736 3.840226 3.843617 4.354765 8.333443 9.439068 9.434719 8.331931 2.496202 2.535289 2.535977 2.494365 9.979372 10.262234 1.782660 0.000000 1.010788 2.135397 6.378617 1.902005 5.417118 3.277013 3.808367 4.148373 3.902593 3.901476 4.698618 4.695366 2.310417 5.363591 5.362801 5.159550 5.159768 5.715758 5.863493 4.085152 3.529392 3.527465 4.084968 4.506531 5.671880 5.668385 4.498562 5.947144 5.946726 5.944289 5.947330 4.509892 6.037597 6.038384 4.513268 5.527171 6.822111 6.709597 6.437510 0.000000 6.734970 6.398021 0.991463 5.356893 1.936096 4.378370 3.837451 3.080149 4.906822 4.907707 4.000418 3.999988 5.244915 4.718747 4.721579 5.233048 5.231294 5.279360 5.304109 4.878839 5.992528 5.993409 4.878920 4.465396 3.189164 3.187673 4.466514 3.779136 5.534754 5.539490 3.783539 6.086949 5.628354 5.623470 6.087530 6.313801 5.512819 4.770552 6.370373 7.219135 0.000000 0.6592986 0.2891632 0.2412077 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= 230 230 230 230 230 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11574 LenP2D= 37809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.19D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -880.196899686760 -880.154448289641 0.042451397120 -880.509039774009 -0.354591484368 -880.521176462264 -0.012136688255 -880.628436934000 -0.107260471736 -880.631165948811 -0.002729014811 -880.632869036056 -0.001703087245 -880.633060590033 -0.000191553977 -880.633073551137 -0.000012961104 -880.633093522207 -0.000019971069 -880.633093747062 -0.000000224855 -880.633094194084 -0.000000447022 -880.633094365945 -0.000000171861 -880.633094442817 -0.000000076872 -880.633094444866 -0.000000002049 -880.633094445017 -0.000000000151 -880.633094445018 -0.000000000001 -880.633094445 17 8.769618671483e+02 -5.315208062931e+03 1.927843434992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.07141775e-01 8.79984958e-01 3.95412908e-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 8 8 8 7 7 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 0.005169799 -0.049000178 0.009071064 -0.050574140 -0.057227289 -0.017644202 -0.019346694 0.047761290 0.002780378 -0.019405429 0.040063953 -0.010569312 0.040332731 -0.012333415 0.001649458 -0.010287779 0.000598743 0.011607015 0.012649564 -0.000542423 0.000042281 -0.006495464 -0.028791890 -0.000429083 0.003574784 -0.008927116 -0.008461470 0.004224402 -0.000148852 0.005046221 -0.004293435 0.008429255 -0.009604588 -0.005036419 0.007919642 0.011337963 0.062149484 0.055155633 0.025230386 0.001941031 0.006435809 -0.005941843 0.004906447 0.006512983 0.007700741 -0.004778078 -0.006418580 -0.007609167 -0.004725442 -0.006017459 0.005543931 0.005866821 0.003728049 -0.000640379 -0.007271336 -0.000958576 -0.000652332 -0.002441518 0.000511933 0.000004229 -0.001058052 0.004157379 0.002425865 -0.000335783 0.000704718 -0.002996410 -0.001806903 0.000157940 -0.001759898 0.001235496 -0.001553018 -0.000512308 -0.000413532 -0.003752451 0.001167004 -0.000710928 -0.003336003 -0.001772063 0.001128180 -0.001421193 -0.000139672 0.000445850 -0.000938967 0.001599601 -0.000165206 -0.001391834 -0.001058544 0.001014863 -0.001161359 0.000979761 -0.000380578 -0.002599307 -0.001740778 -0.000275355 0.004000770 0.001237168 0.000071330 0.002009457 -0.001347137 -0.000053217 0.001364502 0.001602502 -0.000529054 0.002627925 -0.000696211 -0.000177927 -0.002587797 -0.000212285 0.000588337 0.001089795 -0.000089706 0.001254386 0.002581483 0.000478539 -0.000758263 -0.000687050 -0.000140157 0.006982096 0.009779340 -0.013369027 -0.012215066 -0.015795840 -0.002117533 0.062149484 0.014543559 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.656575941825 -880.656634471906 -0.000058530081 -880.656634558610 -0.000000086703 -880.656634967002 -0.000000408392 -880.656635058211 -0.000000091209 -880.656635081913 -0.000000023701 -880.656635083582 -0.000000001670 -880.656635083614 -0.000000000032 -880.656635083675 -0.000000000060 -880.656635084 9 8.763432876569e+02 -5.275696922835e+03 1.908219011756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815942 -18.809964 -18.740708 -14.080523 -14.060540 -9.998222 -9.975940 -9.959002 -9.939495 -9.901336 -9.901268 -9.895412 -9.895265 -9.890916 -9.890842 -9.890633 -9.881429 -9.880881 -9.880721 -1.019769 -0.987172 -0.932296 -0.856212 -0.798990 -0.759799 -0.741621 -0.686846 -0.675396 -0.671014 -0.665950 -0.597198 -0.582285 -0.557410 -0.544818 -0.539168 -0.515118 -0.499103 -0.490732 -0.469582 -0.444838 -0.426400 -0.422000 -0.414803 -0.401608 -0.396686 -0.396236 -0.387617 -0.378914 -0.368834 -0.359895 -0.359362 -0.350544 -0.344144 -0.342527 -0.336520 -0.328043 -0.325564 -0.319963 -0.314433 -0.303647 -0.292998 -0.288358 -0.284295 -0.278599 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0.40625 1.13252 0.85925 0.96328 0.93838 1.07156 0.96347 1.34100 0.37180 0.23369 0.55251 1.15932 0.83078 0.83367 0.74473 0.97748 0.83883 1.20028 0.10871 0.09545 0.42578 1.16022 0.82965 0.92417 0.83127 0.96364 0.90446 0.89147 0.15819 0.10403 0.30004 1.17443 0.81378 0.73350 0.57163 0.85968 0.75922 0.91954 -0.11494 -0.08864 0.01530 1.17432 0.81379 0.71644 0.64327 0.85999 0.84339 0.88986 -0.09379 -0.02192 0.02713 1.17445 0.81373 0.76129 0.48765 0.90457 0.87069 0.76137 0.05024 -0.02796 0.21197 1.17429 0.81412 0.72369 0.65110 0.88496 0.91318 0.86202 0.12512 0.17630 0.14184 1.17429 0.81412 0.72365 0.65116 0.88364 0.91224 0.86425 0.12306 0.17673 0.14344 1.17429 0.81411 0.72091 0.67203 0.86731 0.93014 0.85822 0.08078 0.21137 0.13264 1.17429 0.81411 0.72092 0.67184 0.86888 0.93378 0.85270 0.08311 0.21387 0.12789 1.17448 0.81394 0.78237 0.25887 0.82762 0.91559 0.76159 0.04722 0.09540 0.18891 1.17428 0.81425 0.72153 0.63846 0.87419 0.89828 0.88962 0.09937 0.16445 0.11844 1.17428 0.81425 0.72155 0.63836 0.87468 0.89899 0.88825 0.10101 0.16305 0.11861 1.17428 0.81423 0.72088 0.64405 0.84899 0.92794 0.88497 0.07647 0.20069 0.12404 1.17428 0.81423 0.72090 0.64394 0.84824 0.92581 0.88762 0.07468 0.19911 0.12776 1.17430 0.81428 0.72270 0.63021 0.88436 0.91713 0.85276 0.14840 0.20052 0.05412 1.17430 0.81428 0.72332 0.62562 0.89658 0.90305 0.85339 0.16098 0.18411 0.05832 0.51363 0.27624 0.51085 0.25325 0.51084 0.25326 0.51361 0.27646 0.51449 0.28284 0.51044 0.24385 0.51045 0.24378 0.51451 0.28296 0.51200 0.25464 0.51430 0.28861 0.51430 0.28861 0.51206 0.25476 0.51101 0.24188 0.51452 0.29299 0.51451 0.29298 0.51108 0.24223 0.51361 0.29392 0.51519 0.28005 0.51368 0.30011 0.51529 0.28156 0.46143 0.15837 0.48510 0.14461 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 O O O N N 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 -0.397490 -0.319992 -0.427454 -0.215030 -0.067125 0.356507 0.147543 -0.008004 -0.466616 -0.466588 -0.461806 -0.461391 0.134006 -0.392864 -0.393037 -0.416525 -0.416574 -0.398776 -0.393956 0.210128 0.235899 0.235903 0.209931 0.202671 0.245717 0.245773 0.202534 0.233364 0.197093 0.197094 0.233176 0.247109 0.192494 0.192513 0.246696 0.192475 0.204757 0.186203 0.203153 0.380203 0.370288 0.00000 6.73847374e-01 1.17384583e+00 4.12244684e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7127 2.9836 0.1048 3.4419 -114.4403 -112.0194 -112.2270 -3.2223 -0.1877 -0.1336 -1.5448 0.8762 0.6686 -3.2223 -0.1877 -0.1336 3.2693 29.9324 16.2754 9.2902 6.9611 5.9854 -2.1136 -6.7547 7.2005 0.4428 -4329.3048 -1107.4469 -730.3771 -50.8662 12.7065 -36.8200 -1.9853 13.0359 -11.5937 -1019.3021 -837.9116 -365.4332 -6.7321 4.5953 -16.2786 0 -880.6566351 8.755E-9 6.193E-5 -1.1485116,0.651421,0.4970907,-2.3957316,-0.1395704,-0.0993449 C01 [X(C14H22N2O3)] 0.6738474 1.1738458 0.0412245 @ 0.000175636 -0.000082970 0.000037949 0.000056857 0.000124054 -0.000022414 -0.000224222 0.000001733 0.000026739 0.000102208 0.000144256 -0.000015955 0.000175345 -0.000056076 -0.000043151 -0.000044240 -0.000066797 -0.000163273 0.000051524 0.000042844 0.000237727 -0.000080319 -0.000002419 -0.000028256 -0.000042843 -0.000014949 0.000086751 0.000032405 0.000044820 0.000073211 -0.000041471 0.000021604 -0.000092829 0.000072787 -0.000026587 -0.000113741 -0.000206934 -0.000221096 0.000052560 -0.000011213 0.000003035 -0.000034097 0.000024901 -0.000001427 0.000010335 0.000010061 -0.000023583 -0.000003972 -0.000004166 0.000009765 -0.000007414 -0.000008000 -0.000009242 0.000001597 -0.000001888 0.000024990 0.000010154 0.000015502 0.000020810 -0.000001624 -0.000001166 0.000001859 -0.000004713 0.000007010 -0.000016068 0.000001353 -0.000009928 -0.000001908 -0.000007412 -0.000001319 -0.000001777 0.000021609 -0.000000701 0.000002483 0.000008054 -0.000003290 0.000023902 -0.000000328 -0.000019253 0.000023057 0.000003095 -0.000001598 -0.000028125 -0.000015373 0.000019100 -0.000028156 0.000013818 -0.000004421 -0.000005018 -0.000030149 0.000004135 -0.000015866 -0.000017216 -0.000008251 0.000012259 0.000015984 0.000005178 0.000015150 0.000011013 0.000001444 0.000016585 0.000000180 0.000006258 0.000018801 0.000005534 -0.000005648 -0.000006533 -0.000004893 -0.000003304 -0.000017657 -0.000017523 0.000006312 -0.000006498 0.000001937 0.000014161 0.000010353 0.000007558 -0.000133933 -0.000041077 0.000005056 0.000077286 0.000111471 -0.000007880 244.1613999999999 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,9,10,8,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,15.2,17.1/rA:41OO1ONN2CCC3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;;s5s6s7;s6;s6;s7;s7;s2s4s7;s9;s10;s11;s12;s14s15;s16s17;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000237984 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,9,10,8,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,15.2,17.1/rA:41OO1ONN2CCC3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;;s5s6s7;s6;s6;s7;s7;s2s4s7;s9;s10;s11;s12;s14s15;s16s17;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2545.inp" -scrdir="/scratch/" chk=000237984-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 000237984 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000293 0.000073 0.014028 0.004717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.057824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.4780470181 234 544 234 72 72 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 41 41 41 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 0 244.1613999999999 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,9,10,8,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,15.2,17.1/rA:41OO1ONN2CCC3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;;s5s6s7;s6;s6;s7;s7;s2s4s7;s9;s10;s11;s12;s14s15;s16s17;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747319 0.000000 5.975092 5.437481 0.000000 1.432481 2.305989 4.562438 0.000000 4.849804 4.941388 1.475920 3.520882 0.000000 2.519441 3.650193 3.766495 1.478603 2.443851 0.000000 3.715778 2.569525 2.869243 2.345046 2.588495 2.581371 0.000000 3.667984 3.660728 2.315954 2.276777 1.310639 1.552682 1.542769 0.000000 3.057090 4.597028 4.462619 2.488413 3.112503 1.560150 3.687223 2.610900 0.000000 3.058545 4.596375 4.464335 2.488687 3.113353 1.559808 3.686711 2.611565 2.566837 0.000000 4.716676 3.215310 3.078750 3.458373 3.246783 3.684690 1.568724 2.573762 4.315909 5.022374 0.000000 4.713779 3.216278 3.080512 3.454925 3.243676 3.679098 1.569225 2.570650 5.018775 4.307140 2.577861 0.000000 2.422148 1.279394 4.317417 1.366160 3.688343 2.467762 1.539175 2.393129 3.536074 3.535974 2.555661 2.555337 0.000000 4.452037 6.039028 4.586931 3.873230 3.226355 2.591671 4.723952 3.336947 1.545057 2.986131 5.311645 5.890415 4.890331 0.000000 4.452839 6.039339 4.590528 3.873868 3.228915 2.592049 4.725016 3.338931 2.985754 1.545557 5.896413 5.304651 4.891191 2.543161 0.000000 5.460792 3.241466 4.311764 4.388506 4.688997 4.969288 2.588505 3.953458 5.690593 6.234353 1.547013 2.991785 3.168776 6.802773 7.261151 0.000000 5.461148 3.245650 4.311792 4.388206 4.686716 4.966755 2.589945 3.952172 6.235047 5.683251 2.992146 1.547112 3.171111 7.258767 6.796762 2.544149 0.000000 4.729131 6.620720 5.225768 4.332071 3.809570 3.022476 5.409408 3.962076 2.552412 2.553375 6.316839 6.310100 5.484993 1.546263 1.546087 7.769814 7.765448 0.000000 6.189727 3.811683 4.411190 5.068412 5.041140 5.599280 3.021648 4.430738 6.605483 6.601390 2.555019 2.555946 3.781871 7.622357 7.620551 1.546190 1.546418 8.387054 0.000000 3.431303 4.467403 4.382512 2.762148 3.262671 2.189093 3.544903 2.741376 1.106393 3.519024 3.766784 5.035047 3.485445 2.196756 3.985545 5.118082 6.101414 3.517383 6.217210 0.000000 2.625976 4.712706 5.518263 2.628519 4.154072 2.157537 4.384327 3.502242 1.107762 2.845476 5.069347 5.703697 3.852083 2.182279 3.400593 6.310089 6.825477 2.830165 7.269344 1.781612 0.000000 2.627311 4.711250 5.519688 2.628361 4.154888 2.157431 4.383404 3.502662 2.846349 1.107767 5.707346 5.060098 3.851349 3.402754 2.182444 6.824334 6.302290 2.832388 7.264773 3.849005 2.677254 0.000000 3.435044 4.467439 4.384294 2.763646 3.262904 2.188900 3.544093 2.741997 3.519121 1.106467 5.036106 3.756368 3.486163 3.985135 2.196964 6.097551 5.107900 3.517913 6.209934 4.347640 3.848842 1.781800 0.000000 4.473841 3.365762 3.639097 3.365388 3.520472 3.591529 2.198864 2.818169 3.835343 5.089922 1.107361 3.532978 2.729992 4.898933 5.925252 2.192165 3.989875 6.080445 3.515865 3.072054 4.518850 5.665196 5.329556 0.000000 5.575497 4.262230 2.362238 4.230474 2.951972 4.110875 2.172899 2.749690 4.669871 5.355597 1.104986 2.854103 3.482388 5.381888 5.983013 2.184906 3.406207 6.401818 2.833667 4.130212 5.574103 6.183578 5.357078 1.784209 0.000000 5.571841 4.263276 2.363897 4.226459 2.946763 4.103969 2.173264 2.745252 5.350721 4.658988 2.855584 1.105035 3.481889 5.974992 5.372216 3.409315 2.185164 6.392607 2.837395 5.355666 6.178589 5.563150 4.117133 3.862772 2.687922 0.000000 4.466816 3.364903 3.643142 3.357835 3.516653 3.581275 2.198706 2.813483 5.081099 3.821527 3.532419 1.107399 2.727521 5.914571 4.887424 3.988088 2.192122 6.068867 3.516446 5.323394 5.655543 4.503847 3.057139 4.365507 3.861870 1.784205 0.000000 5.108852 6.262509 3.787934 4.256525 2.585579 2.886972 4.530358 3.086430 2.179666 3.391035 4.972625 5.607055 5.040970 1.106236 2.812827 6.513644 7.004108 2.177980 7.260943 2.508454 3.093140 4.075733 4.208841 4.658283 4.824880 5.500580 5.751001 0.000000 5.047827 6.753709 5.459497 4.652022 4.191061 3.534346 5.599816 4.303575 2.173104 3.989408 6.000258 6.867207 5.681795 1.107107 3.508695 7.471210 8.175827 2.193875 8.425019 2.524820 2.488558 4.227804 5.032765 5.424239 6.072906 6.963052 6.951031 1.782781 0.000000 5.047839 6.753228 5.465011 4.651998 4.194655 3.534186 5.600900 4.305956 3.988326 2.173069 6.872576 5.992846 5.682244 3.508784 1.107117 8.176869 7.463693 2.193835 8.421834 5.032444 4.224293 2.487156 2.525289 6.961181 6.970542 6.062953 5.412434 3.826851 4.358968 0.000000 5.110437 6.263935 3.793400 4.258171 2.589991 2.888386 4.532711 3.089869 3.392164 2.179728 5.614111 4.966750 5.042978 2.813286 1.106175 7.007923 6.508195 2.177737 7.260137 4.211438 4.075137 3.092929 2.507180 5.762058 5.509713 4.815929 4.648602 2.630425 3.826743 1.782855 0.000000 4.978865 2.550108 5.130598 4.139761 5.257266 5.018521 2.875573 4.303066 5.724557 6.281664 2.182989 3.395211 2.875500 7.006750 7.465995 1.105872 2.811516 7.942978 2.176510 5.170073 6.164202 6.705516 6.169726 2.503877 3.095340 4.079689 4.208257 6.887715 7.637778 8.349689 7.371007 0.000000 6.332899 4.198658 4.799717 5.290747 5.321063 5.786945 3.534282 4.739958 6.307171 7.135297 2.172552 3.994342 4.152318 7.350207 8.067209 1.107595 3.508825 8.449837 2.192400 5.588340 6.953269 7.742686 7.077153 2.517923 2.489263 4.233891 5.036007 6.990435 7.915168 9.032739 7.766351 1.785416 0.000000 6.333541 4.204849 4.797792 5.290066 5.315971 5.782397 3.535250 4.736905 7.133597 6.297103 3.993459 2.172460 4.155328 8.061497 7.340408 3.508686 1.107601 8.441777 2.192511 7.079011 7.741645 6.943014 5.575366 5.036520 4.228455 2.487426 2.519512 7.758780 9.028359 7.903723 6.980530 3.825472 4.356897 0.000000 4.982666 2.558566 5.132853 4.143039 5.258092 5.019509 2.880112 4.305119 6.286340 5.720008 3.398936 2.183695 2.881719 7.467653 7.003460 2.812550 1.105886 7.942059 2.176159 6.177447 6.710761 6.158922 5.162414 4.214652 4.079943 3.095819 2.502655 7.371138 8.353171 7.632262 6.884933 2.627428 3.825568 1.785122 0.000000 4.516397 6.765820 6.175764 4.467319 4.719172 3.406729 5.957534 4.635522 2.827234 2.828920 6.914392 6.907802 5.752414 2.183614 2.183533 8.300580 8.296596 1.109967 8.977327 3.842115 2.653164 2.656498 3.844049 6.600001 7.141821 7.132911 6.588235 3.093176 2.508980 2.508536 3.092978 8.336578 9.011849 9.004606 8.336042 0.000000 5.835797 7.671458 5.652385 5.401354 4.355077 4.035846 6.280367 4.771668 3.511921 3.512446 7.115073 7.108106 6.502407 2.188951 2.188335 8.609909 8.604971 1.106744 9.191008 4.359966 3.836906 3.838678 4.359752 6.892844 7.064783 7.055119 6.881246 2.501031 2.537825 2.537655 2.499936 8.868134 9.238672 9.229436 8.866599 1.781734 0.000000 6.916957 4.749629 3.992379 5.675167 4.916829 5.950521 3.415522 4.592963 6.916865 6.913372 2.830814 2.833092 4.498328 7.750406 7.749187 2.185048 2.185361 8.524348 1.110306 6.521535 7.703526 7.699655 6.515028 3.843879 2.659359 2.665036 3.846918 7.238961 8.560644 8.558562 7.238721 3.093113 2.507134 2.506588 3.092868 9.226959 9.226751 0.000000 6.896246 4.310080 5.498707 5.902661 6.145456 6.579827 4.031008 5.492230 7.576878 7.572087 3.513216 3.513806 4.559526 8.660649 8.658170 2.186934 2.186968 9.432465 1.106851 7.154021 8.173054 8.167654 7.145656 4.354736 3.840225 3.843617 4.354764 8.333443 9.439068 9.434719 8.331931 2.496201 2.535289 2.535977 2.494365 9.979371 10.262233 1.782659 0.000000 1.010788 2.135397 6.378616 1.902005 5.417118 3.277013 3.808366 4.148372 3.902594 3.901476 4.698618 4.695366 2.310418 5.363591 5.362801 5.159549 5.159768 5.715758 5.863493 4.085152 3.529392 3.527464 4.084968 4.506530 5.671880 5.668385 4.498562 5.947144 5.946726 5.944289 5.947330 4.509892 6.037596 6.038384 4.513267 5.527170 6.822111 6.709596 6.437510 0.000000 6.734970 6.398021 0.991463 5.356892 1.936096 4.378369 3.837451 3.080149 4.906822 4.907706 4.000418 3.999988 5.244914 4.718747 4.721578 5.233048 5.231294 5.279359 5.304109 4.878840 5.992528 5.993409 4.878920 4.465396 3.189164 3.187673 4.466514 3.779136 5.534754 5.539490 3.783539 6.086948 5.628354 5.623470 6.087530 6.313801 5.512819 4.770553 6.370372 7.219135 0.000000 C14H22N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:19,18,16,17,14,15,11,12,9,10,8,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,15.2,17.1/rA:41OO1ONN2CCC3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;;s5s6s7;s6;s6;s7;s7;s2s4s7;s9;s10;s11;s12;s14s15;s16s17;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6592987 0.2891632 0.2412077 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= 12561 NPrTT= 63300 LenC2= 11574 LenP2D= 37809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.19D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -880.214565247683 -880.049626955840 0.164938291843 -880.501693839005 -0.452066883165 -880.470403458022 0.031290380983 -880.576160250073 -0.105756792051 -880.654153418173 -0.077993168101 -880.655888149070 -0.001734730896 -880.656647539284 -0.000759390215 -880.656681266445 -0.000033727160 -880.656688677348 -0.000007410903 -880.656678270788 0.000010406560 -880.656678820997 -0.000000550209 -880.656676769425 0.000002051572 -880.656679799376 -0.000003029951 -880.656679870350 -0.000000070974 -880.656679873091 -0.000000002741 -880.656679873590 -0.000000000499 -880.656679873672 -0.000000000082 -880.656679873625 0.000000000047 -880.656679874 19 8.763430970096e+02 -5.275696819079e+03 1.908218995178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502061. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.42D+02 9.11D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.43D+02 4.21D+00. 123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.09D-01 7.01D-02. 123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.92D-04 1.15D-03. 71 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 2.67D-08 1.57D-05. 8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.96D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 9.94D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 573 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.956 0.107 168.350 -0.009 0.016 133.907 326.010 1.871 331.381 -0.040 0.063 218.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4058.100S Tue Jan 9 12:22:49 2018 -18.81594 -18.80996 -18.74071 -14.08052 -14.06054 -9.99822 -9.97594 -9.95900 -9.93950 -9.90134 -9.90127 -9.89542 -9.89526 -9.89092 -9.89085 -9.89064 -9.88143 -9.88088 -9.88072 -1.01977 -0.98717 -0.93229 -0.85621 -0.79899 -0.75980 -0.74162 -0.68685 -0.67540 -0.67101 -0.66595 -0.59720 -0.58229 -0.55741 -0.54482 -0.53917 -0.51512 -0.49910 -0.49073 -0.46958 -0.44484 -0.42640 -0.42200 -0.41480 -0.40161 -0.39669 -0.39624 -0.38762 -0.37891 -0.36884 -0.35990 -0.35936 -0.35054 -0.34414 -0.34253 -0.33652 -0.32804 -0.32556 -0.31996 -0.31443 -0.30365 -0.29300 -0.28836 -0.28430 -0.27860 -0.27320 -0.27043 -0.26725 -0.25963 -0.23388 -0.22704 -0.20876 -0.19019 -0.05818 -0.02154 -0.00737 0.01613 0.05783 0.07383 0.08015 0.09140 0.10133 0.10734 0.11219 0.11267 0.11715 0.12113 0.12234 0.12430 0.14018 0.14254 0.14491 0.16020 0.16408 0.16625 0.16910 0.17913 0.18123 0.18527 0.18795 0.19085 0.19499 0.19810 0.20205 0.20404 0.20773 0.20969 0.21585 0.21950 0.22524 0.22576 0.23639 0.24446 0.24690 0.26689 0.27767 0.28688 0.28902 0.29849 0.30674 0.30681 0.31442 0.31528 0.32207 0.34281 0.34735 0.35257 0.36142 0.36663 0.36997 0.37659 0.37829 0.39688 0.39980 0.40478 0.42016 0.43540 0.43798 0.44682 0.46350 0.46836 0.46889 0.47669 0.48252 0.49446 0.50553 0.51218 0.51239 0.52061 0.52845 0.53112 0.55441 0.56518 0.58096 0.59653 0.61032 0.63847 0.64446 0.66697 0.68039 0.68577 0.71122 0.71714 0.72035 0.74190 0.77203 0.77598 0.81394 0.81939 0.82842 0.84684 0.85494 0.86298 0.87290 0.87691 0.91516 0.92423 0.92980 0.94854 0.97493 0.97863 0.99995 1.00298 1.00687 1.02603 1.03262 1.06153 1.06792 1.09045 1.10888 1.11956 1.13351 1.14749 1.15024 1.15152 1.18002 1.18785 1.18910 1.19869 1.20467 1.22420 1.22848 1.26559 1.28724 1.30796 1.34000 1.41677 1.44260 1.44495 1.44562 1.48547 1.52699 1.55153 1.60836 1.71069 1.76421 22.41838 22.51407 22.52579 22.57797 22.59992 22.62205 22.64346 22.65769 22.67593 22.67677 22.69186 22.69979 22.71102 22.73783 31.50295 31.53208 41.43866 41.49271 41.58473 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 O O O N N 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 -0.397482 -0.319990 -0.427445 -0.215103 -0.067116 0.356621 0.147350 -0.008049 -0.466501 -0.466688 -0.461687 -0.461431 0.134095 -0.392925 -0.392934 -0.416529 -0.416522 -0.398900 -0.393992 0.210096 0.235903 0.235911 0.209942 0.202665 0.245703 0.245783 0.202540 0.233368 0.197103 0.197085 0.233178 0.247118 0.192490 0.192508 0.246680 0.192513 0.204769 0.186216 0.203163 0.380205 0.370289 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 O O O N N C C C C C C C C C C C C C C -0.017277 -0.319990 -0.057156 -0.215103 -0.067116 0.356621 0.147350 -0.008049 -0.020502 -0.020836 -0.013318 -0.013108 0.134095 0.037546 0.037328 0.023079 0.022666 -0.001617 -0.004614 0.00000 -6.99435412e-01 -1.15959551e+00 5.16625947e-03 2.06955958e+02 1.06653623e-01 1.68350304e+02 -8.58698993e-03 1.55052301e-02 1.33906711e+02 -12.6946 0.0001 0.0004 0.0007 9.9678 17.6568 34.9985 59.0245 91.2593 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1369 58.9403 91.2449 115.5382 118.2128 134.5646 159.6456 193.7726 215.3225 216.3916 243.8387 247.7982 262.2085 273.1542 292.0484 327.4070 335.0403 349.2540 360.9471 382.7013 396.8182 430.8442 437.4477 448.8233 463.1855 484.9646 500.3970 549.5506 556.8487 569.5494 657.5160 687.6698 745.0685 776.4414 780.2001 787.5547 823.2317 830.8330 843.2544 857.3758 882.5023 904.1125 913.2486 914.4501 932.2648 935.0068 940.7256 989.6712 999.8654 1010.0296 1051.1222 1056.2479 1057.3413 1066.1743 1102.6677 1105.0838 1125.7643 1139.4142 1147.1082 1157.3331 1160.3615 1177.9750 1181.7844 1203.1520 1255.9528 1262.4536 1268.6005 1270.0878 1274.1120 1284.6014 1309.2453 1316.3115 1317.1010 1328.7459 1338.2237 1339.4322 1343.5986 1347.5417 1351.8138 1353.5230 1356.5482 1361.8953 1458.1082 1459.8491 1461.2457 1461.6484 1462.6807 1463.2009 1465.6298 1468.6800 1472.6668 1475.2400 1479.4868 1578.2864 1624.4741 2963.5605 2965.4651 2982.6039 2983.1079 2983.8039 2985.0002 2990.9567 2992.3808 2993.9411 2996.0632 3030.1411 3031.8792 3038.8853 3042.4557 3043.6832 3048.2738 3052.4642 3059.9394 3063.3113 3068.0995 3283.4581 3563.0550 4.5833 6.1231 3.1995 3.4882 5.5787 3.4372 3.2900 5.7095 2.7247 3.5219 2.2771 3.2442 2.8074 3.1830 6.4040 3.6900 2.5337 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