Gaussian 09 GINC-KIMIK2023 CBGUSER 000186889 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 320.2555999999998 0 1 AuxInfo=1/0/N:26,25,24,23,21,22,18,20,15,17,13,12,14,19,9,8,5,11,7,6,16,4,3,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s1s6;s8s10;s5;s6;s7s12;s9s13;s2s7;s9;s8;s16s17;s11;s18;s20s21;s1;s2;s23;s24;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10579.inp" -scrdir="/scratch/" chk=000186889.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186889 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 17 17 18 18 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 10 23 16 24 4 5 6 7 9 8 12 10 13 14 16 11 18 15 17 11 20 14 27 15 28 29 30 19 19 31 21 32 33 22 34 22 35 36 25 37 38 26 39 40 41 42 43 44 45 46 1.3926 1.4684 1.3718 1.466 1.4455 1.406 1.4438 1.4137 1.4331 1.4454 1.4415 1.3822 1.4565 1.4374 1.431 1.4174 1.4293 1.4569 1.3919 1.4368 1.4276 1.3623 1.091 1.3498 1.0919 1.0924 1.0895 1.3905 1.4065 1.0906 1.3746 1.0913 1.0844 1.3736 1.092 1.4225 1.0889 1.0883 1.5154 1.1032 1.1031 1.5155 1.1034 1.1034 1.0953 1.099 1.0988 1.0993 1.0993 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 10 16 4 4 5 3 3 7 3 3 8 3 3 10 4 4 14 5 5 11 4 4 15 1 1 6 8 8 10 5 5 14 6 6 15 7 7 12 9 9 13 2 2 7 9 9 19 8 8 21 16 16 17 11 11 22 18 18 22 20 20 21 1 1 1 25 25 37 2 2 2 26 26 39 23 23 23 41 41 42 24 24 24 44 44 45 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 26 26 26 23 24 5 6 6 7 9 9 8 12 12 10 13 13 14 16 16 11 18 18 15 17 17 6 11 11 10 20 20 14 27 27 15 28 28 12 29 29 13 30 30 7 19 19 19 31 31 21 32 32 17 33 33 22 34 34 22 35 35 21 36 36 25 37 38 37 38 38 26 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 113.5789 118.2584 120.2882 118.848 120.8623 119.3153 120.5335 120.1511 119.7184 118.8195 121.462 118.5305 119.0606 122.407 119.4914 118.1188 122.3898 119.5817 122.1992 118.219 118.6189 119.5213 121.8591 119.9462 117.5343 122.3832 118.9017 119.9153 121.179 121.3616 118.0553 120.583 121.5101 116.3146 122.1643 120.7236 117.5169 121.7594 121.4138 117.2084 121.3768 112.9249 125.3647 121.7104 121.2899 120.0672 118.6429 120.9893 118.5944 120.4161 119.2085 121.7846 119.0069 120.4483 117.9036 121.641 120.4281 120.7145 118.8569 119.9924 120.9786 119.0283 103.4225 108.3493 108.2887 113.1018 113.1077 110.1578 102.9751 108.3472 108.329 112.9135 112.9226 110.87 111.506 111.1531 111.2128 108.2159 108.2274 106.3187 111.2879 111.3035 111.3855 106.5191 108.0629 108.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 10 10 10 24 24 16 16 16 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 7 7 3 3 12 12 3 3 8 8 3 3 13 13 3 3 10 10 4 4 16 16 4 4 14 14 5 5 18 18 5 5 11 11 4 4 17 17 4 4 15 15 1 1 6 6 8 8 10 10 5 5 27 27 6 6 28 28 2 2 7 7 9 9 31 31 8 8 32 32 11 11 34 34 18 18 35 35 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 10 10 23 23 23 16 16 24 24 24 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 18 18 18 18 15 15 15 15 17 17 17 17 11 11 11 11 20 20 20 20 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 6 11 25 37 38 7 19 26 39 40 7 9 7 9 8 12 8 12 10 13 10 13 14 16 14 16 15 17 15 17 11 18 11 18 14 27 14 27 1 11 1 11 15 28 15 28 12 29 12 29 2 19 2 19 10 20 10 20 21 32 21 32 13 30 13 30 19 31 19 31 8 20 8 20 22 34 22 34 7 29 7 29 9 30 9 30 17 33 17 33 16 33 16 33 22 35 22 35 21 36 21 36 20 36 20 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -90.5705 93.5717 179.701 59.4263 -60.0459 179.6703 -0.4006 -179.7547 -59.9298 60.4182 -0.227 179.8561 179.338 -0.5789 -179.7322 0.1781 0.7117 -179.3779 -179.1357 1.3495 0.4267 -179.0881 0.1531 -179.8585 -179.9297 0.0587 -0.4527 179.8554 179.6311 -0.0607 -0.7293 179.1579 179.3628 -0.75 -0.0586 179.9943 179.8501 -0.097 -177.2293 -1.5791 2.2683 177.9185 -1.1183 177.7002 179.3866 -1.7949 -0.0352 179.9363 179.977 -0.0515 179.9404 0.0083 -0.0716 179.9963 -0.3616 178.9178 179.7468 -0.9738 -179.4814 0.3406 0.4072 -179.7708 0.7266 -178.9196 -179.5892 0.7646 -0.0052 179.9606 -179.6867 0.2791 177.3079 -1.9621 1.5583 -177.7117 0.8828 -178.1689 -179.8545 1.0938 -0.0138 -179.9842 179.9319 -0.0384 0.0638 179.6952 -178.6852 0.9463 -179.9963 0.0645 -0.073 179.9878 0.0714 -179.9877 -179.8949 0.0461 0.272 179.9907 -179.5468 0.1719 -0.1959 -179.8824 178.8198 -0.8667 -0.3833 179.3093 179.8929 -0.4145 -179.6761 -58.8303 59.4222 -62.6969 58.1489 176.4014 63.4139 -175.7403 -57.4878 59.3057 -59.3458 179.9667 -57.3153 -175.9668 63.3457 175.9094 57.2579 -63.4296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 276 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 46 46 46 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= 99396 LenC2= 16127 LenP2D= 50393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.92D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00546 0.00561 0.00783 0.00817 0.01477 0.01562 0.01608 0.01648 0.01677 0.01682 0.01691 0.01709 0.01728 0.01747 0.01757 0.01840 0.01869 0.01936 0.01948 0.01963 0.01979 0.01992 0.02009 0.02019 0.02047 0.02056 0.02084 0.02089 0.02095 0.02109 0.02145 0.02166 0.02220 0.02260 0.02270 0.05388 0.05453 0.05553 0.05699 0.05721 0.05754 0.05789 0.05819 0.10752 0.11080 0.13441 0.13492 0.14316 0.15381 0.15994 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16041 0.16077 0.16369 0.21269 0.22002 0.22030 0.22418 0.22528 0.22586 0.22722 0.23136 0.23982 0.24502 0.24633 0.24748 0.24882 0.24994 0.24997 0.25007 0.25029 0.27059 0.30319 0.30877 0.31482 0.31879 0.32898 0.33303 0.33311 0.33335 0.33636 0.33760 0.33777 0.33804 0.34044 0.34165 0.34231 0.34470 0.34544 0.34591 0.34603 0.34679 0.34759 0.34839 0.34916 0.34980 0.35143 0.35352 0.35781 0.36484 0.37326 0.37497 0.38270 0.38541 0.38696 0.39095 0.39408 0.40185 0.40543 0.40981 0.41353 0.42064 0.42846 0.44446 0.45725 0.46443 0.47600 0.47840 0.48251 0.49992 0.50616 0.52725 0.53923 RFO step: Lambda=-7.00510194D-08. 1 2 0.00074828 0.00000053 0.00000025 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.68090 2.81941 2.64865 2.79086 2.72613 2.71261 2.74941 2.71859 2.73135 2.74939 2.72177 2.66258 2.74025 2.71505 2.71378 2.73798 2.70758 2.73684 2.67250 2.71182 2.71104 2.62235 2.06629 2.60624 2.06700 2.06554 2.07206 2.66625 2.67062 2.07156 2.64265 2.06705 2.06611 2.63596 2.06741 2.70004 2.07033 2.07016 2.88368 2.09551 2.09572 2.88375 2.09631 2.09619 2.08886 2.08564 2.08570 2.08474 2.08494 2.08858 1.99474 2.06124 2.10185 2.07659 2.10472 2.09116 2.09967 2.09235 2.08586 2.06071 2.13661 2.07845 2.08453 2.12020 2.07641 2.07816 2.12861 2.08460 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-0.00021 -0.00010 0.00021 0.00017 0.00005 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00007 0.00000 0.00007 0.00000 -0.00006 -0.00004 -0.00009 -0.00006 -0.00007 -0.00009 0.00000 -0.00003 -0.00044 -0.00033 -0.00047 -0.00058 -0.00047 -0.00061 -0.00056 -0.00045 -0.00059 -0.00012 0.00006 -0.00003 -0.00019 -0.00002 -0.00011 0.00000 0.00017 0.00008 2.68105 2.81933 2.64861 2.79066 2.72618 2.71253 2.74947 2.71853 2.73132 2.74949 2.72192 2.66242 2.74031 2.71508 2.71379 2.73794 2.70771 2.73693 2.67246 2.71183 2.71105 2.62228 2.06627 2.60615 2.06702 2.06555 2.07209 2.66623 2.67070 2.07156 2.64261 2.06702 2.06614 2.63594 2.06743 2.70010 2.07035 2.07019 2.88369 2.09552 2.09571 2.88384 2.09633 2.09621 2.08885 2.08569 2.08577 2.08479 2.08499 2.08856 1.99476 2.06132 2.10187 2.07656 2.10473 2.09113 2.09969 2.09236 2.08585 2.06070 2.13662 2.07843 2.08454 2.12022 2.07646 2.07811 2.12862 2.08457 2.14429 2.05432 2.07760 2.07587 2.12968 2.08415 2.07167 2.12660 2.08545 2.09070 2.10701 2.12864 2.08687 2.06768 2.11151 2.05504 2.11626 2.10756 2.06671 2.10891 2.11624 2.06498 2.10191 2.01183 2.16526 2.10610 2.12254 2.07829 2.08235 2.12199 2.09088 2.07031 2.09139 2.11113 2.08067 2.10846 2.06135 2.11302 2.09940 2.09280 2.09096 2.09136 2.09986 2.09192 1.86863 1.90026 1.90164 1.95024 1.94990 1.89213 1.86527 1.90656 1.90774 1.94349 1.94365 1.89655 1.92433 1.93096 1.93191 1.89420 1.89391 1.88743 1.93158 1.93275 1.91977 1.89219 1.89348 1.89307 -1.59260 1.59027 3.12852 1.01736 -1.04314 3.12875 -0.01205 -3.12631 -1.02166 1.05138 -0.00098 3.13933 3.13368 -0.00919 -3.13251 0.00389 0.01613 -3.13066 -3.12344 0.02160 0.01120 -3.12694 -0.00203 3.13982 3.14084 -0.00049 -0.00725 -3.14041 3.13306 -0.00010 -0.01678 3.12367 3.13024 -0.01249 -0.00394 3.13816 3.13229 -0.00879 -3.13763 -0.03866 0.00044 3.09941 -0.01782 3.09484 3.12731 -0.04322 0.00205 -3.13964 -3.13980 0.00169 -3.13973 0.00109 0.00213 -3.14023 -0.00945 3.12435 3.13322 -0.01616 -3.13601 0.00046 0.00446 3.14093 0.01158 -3.11934 -3.13872 0.01354 0.00011 3.13970 -3.13278 0.00681 3.13723 0.00350 0.03796 -3.09577 0.01584 -3.09740 -3.13364 0.03631 0.00098 -3.14051 -3.14112 0.00058 0.00103 3.13173 -3.11060 0.02009 3.13966 -0.00138 -0.00109 3.14105 0.00049 3.14154 -3.13910 0.00195 0.00798 3.14068 -3.12855 0.00415 -0.00330 -3.13500 3.10909 -0.02260 -0.00867 3.12307 -3.14138 -0.00964 3.14105 -1.04665 1.04531 -1.06296 1.03252 3.12448 1.06039 -3.12731 -1.03536 1.04665 -1.05223 3.13869 -1.03425 -3.13313 1.05779 3.12907 1.03020 -1.06207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.004929 0.000748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.039969e-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 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 17 17 18 18 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 10 23 16 24 4 5 6 7 9 8 12 10 13 14 16 11 18 15 17 11 20 14 27 15 28 29 30 19 19 31 21 32 33 22 34 22 35 36 25 37 38 26 39 40 41 42 43 44 45 46 1.4187 1.492 1.4016 1.4769 1.4426 1.4355 1.4549 1.4386 1.4454 1.4549 1.4403 1.409 1.4501 1.4367 1.4361 1.4489 1.4328 1.4483 1.4142 1.435 1.4346 1.3877 1.0934 1.3792 1.0938 1.093 1.0965 1.4109 1.4132 1.0962 1.3984 1.0938 1.0933 1.3949 1.094 1.4288 1.0956 1.0955 1.526 1.1089 1.109 1.526 1.1093 1.1093 1.1054 1.1037 1.1037 1.1032 1.1033 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 10 16 4 4 5 3 3 7 3 3 8 3 3 10 4 4 14 5 5 11 4 4 15 1 1 6 8 8 10 5 5 14 6 6 15 7 7 12 9 9 13 2 2 7 9 9 19 8 8 21 16 16 17 11 11 22 18 18 22 20 20 21 1 1 1 25 25 37 2 2 2 26 26 39 23 23 23 41 41 42 24 24 24 44 44 45 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 26 26 26 23 24 5 6 6 7 9 9 8 12 12 10 13 13 14 16 16 11 18 18 15 17 17 6 11 11 10 20 20 14 27 27 15 28 28 12 29 29 13 30 30 7 19 19 19 31 31 21 32 32 17 33 33 22 34 34 22 35 35 21 36 36 25 37 38 37 38 38 26 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 114.2901 118.1003 120.4274 118.9798 120.5916 119.8145 120.3025 119.883 119.5107 118.0701 122.4185 119.0865 119.4348 121.4783 118.9695 119.0698 121.9607 119.4389 122.8548 117.7063 119.0389 118.934 122.0252 119.4198 118.6951 121.8415 119.4883 119.7857 120.7246 121.963 119.5751 118.4619 120.9811 117.7545 121.2429 120.755 118.4199 120.825 121.2501 118.3231 120.4239 115.2675 124.0652 120.6673 121.6175 119.0728 119.3096 121.5809 119.8039 118.6145 119.8284 120.9615 119.2101 120.8064 118.1035 121.0698 120.2867 119.9019 119.8095 119.8261 120.3098 119.8617 107.0712 108.8803 108.9469 111.74 111.7209 108.4107 106.8686 109.2356 109.2998 111.3553 111.3671 108.6698 110.2516 110.632 110.6937 108.5287 108.5126 108.1485 110.6728 110.7397 109.9874 108.4211 108.4875 108.4637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 10 10 10 24 24 16 16 16 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 7 7 3 3 12 12 3 3 8 8 3 3 13 13 3 3 10 10 4 4 16 16 4 4 14 14 5 5 18 18 5 5 11 11 4 4 17 17 4 4 15 15 1 1 6 6 8 8 10 10 5 5 27 27 6 6 28 28 2 2 7 7 9 9 31 31 8 8 32 32 11 11 34 34 18 18 35 35 1 1 1 37 37 37 38 38 38 2 2 2 39 39 39 40 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 10 23 23 23 16 16 24 24 24 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 18 18 18 18 15 15 15 15 17 17 17 17 11 11 11 11 20 20 20 20 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 6 11 25 37 38 7 19 26 39 40 7 9 7 9 8 12 8 12 10 13 10 13 14 16 14 16 15 17 15 17 11 18 11 18 14 27 14 27 1 11 1 11 15 28 15 28 12 29 12 29 2 19 2 19 10 20 10 20 21 32 21 32 13 30 13 30 19 31 19 31 8 20 8 20 22 34 22 34 7 29 7 29 9 30 9 30 17 33 17 33 16 33 16 33 22 35 22 35 21 36 21 36 20 36 20 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -91.1797 91.179 179.1866 58.2211 -59.8332 179.2809 -0.6644 -179.161 -58.5752 60.2032 -0.0592 179.8648 179.5472 -0.5287 -179.4766 0.2253 0.9233 -179.3748 -178.9592 1.2457 0.6466 -179.1485 -0.114 179.898 179.9616 -0.0264 -0.42 -179.9317 179.504 -0.0077 -0.9667 178.9735 179.3449 -0.7148 -0.2269 179.8041 179.4658 -0.5032 -179.7817 -2.2172 0.009 177.5735 -1.0292 177.3031 179.1808 -2.4869 0.1171 -179.8899 -179.8952 0.0978 -179.8841 0.0632 0.1282 -179.9244 -0.5343 179.0281 179.5224 -0.9152 -179.689 0.0172 0.2522 179.9584 0.6683 -178.7141 -179.8359 0.7818 0.0062 179.8929 -179.4902 0.3965 179.7529 0.1947 2.1714 -177.3868 0.8968 -177.4801 -179.5463 2.0768 0.056 -179.9368 -179.9746 0.0325 0.0612 179.4307 -178.2127 1.1568 179.8772 -0.0889 -0.0653 179.9686 0.0303 179.9969 -179.8562 0.1105 0.4531 179.9476 -179.2565 0.238 -0.1857 -179.62 178.1427 -1.2916 -0.4927 178.9441 -179.9877 -0.5509 179.9941 -59.9498 59.9184 -60.8701 59.186 179.0542 60.788 -179.1559 -59.2877 59.9754 -60.2913 179.8356 -59.2472 -179.514 60.6129 179.2827 59.016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,21,22,18,20,15,17,13,12,14,19,9,8,5,11,7,6,16,4,3,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s1s6;s8s10;s5;s6;s7s12;s9s13;s2s7;s9;s8;s16s17;s11;s18;s20s21;s1;s2;s23;s24;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.478964 0.000000 3.712085 4.803641 0.000000 4.889775 3.636960 1.445498 0.000000 4.216732 4.994694 1.405969 2.473100 0.000000 2.402458 6.092703 1.443841 2.487591 2.478731 0.000000 6.149863 2.336464 2.467629 1.413729 2.846847 3.777552 0.000000 3.711361 6.407544 2.465889 3.794518 1.445357 2.863231 4.292196 0.000000 5.103869 4.175390 2.499595 1.433070 3.782115 2.870382 2.467295 4.965433 0.000000 1.392626 7.232772 2.429342 3.741761 2.825291 1.382241 4.896596 2.457980 4.252465 0.000000 2.419442 7.403746 2.842110 4.287514 2.473976 2.470269 5.139511 1.417351 5.155700 1.436781 0.000000 5.657920 4.098008 2.451283 2.829944 1.441538 3.786294 2.433630 2.518337 4.262971 4.266233 3.802298 0.000000 2.858487 6.399740 2.499783 2.848901 3.794924 1.456474 4.262578 4.319200 2.448383 2.487925 3.816374 4.949895 0.000000 6.452874 2.735801 2.829093 2.462805 2.444956 4.272833 1.437374 3.765592 3.778063 5.087925 4.918909 1.362261 5.132535 0.000000 4.207969 5.630921 2.865514 2.485262 4.271441 2.449114 3.785275 5.138184 1.456949 3.714489 4.919277 5.129732 1.349773 4.947543 0.000000 7.329636 1.371815 3.765657 2.439966 4.277515 4.927330 1.431027 5.722784 2.808074 6.159583 6.529535 3.751172 5.088357 2.513478 4.264845 0.000000 6.468311 3.707697 3.764944 2.440704 4.913786 4.262286 2.829063 6.206450 1.391949 5.644287 6.513072 5.088506 3.718929 4.266323 2.490203 2.412563 0.000000 4.861946 7.057224 3.786835 4.989405 2.516657 4.291821 5.198755 1.429294 6.264528 3.755952 2.442856 2.959475 5.747938 4.321675 6.545213 6.606037 7.429869 0.000000 7.473397 2.454276 4.274425 2.828931 5.128126 5.130589 2.464387 6.538895 2.439118 6.477268 7.116387 4.898012 4.887444 3.786823 3.782985 1.390512 1.406481 7.590657 0.000000 2.820014 8.767273 4.269514 5.714878 3.781958 3.769316 6.536356 2.462780 6.548267 2.495263 1.427632 4.980904 4.982003 6.199712 6.189320 7.938936 7.917853 2.805337 8.543723 0.000000 5.051235 8.431479 4.906103 6.212540 3.770782 5.111498 6.537283 2.440401 7.405440 4.244825 2.808127 4.333972 6.539532 5.696108 7.501734 7.954710 8.638600 1.374596 8.893432 2.421509 0.000000 4.193460 9.211519 5.106021 6.524467 4.276052 4.901166 7.122566 2.830964 7.531567 3.747944 2.431506 5.191073 6.215562 6.518840 7.349694 8.552715 8.858264 2.427706 9.323972 1.373553 1.422529 0.000000 1.468386 9.138938 4.502508 5.589524 5.023220 3.225927 6.850904 4.515050 5.693836 2.394063 3.261859 6.424987 3.452008 7.190652 4.718679 7.976667 7.002676 5.586180 8.050906 3.458392 5.681317 4.749072 0.000000 9.761670 1.466042 6.149677 4.872759 6.442622 7.359992 3.700048 7.864263 5.107068 8.567485 8.824862 5.561291 7.483587 4.199150 6.542530 2.436287 4.280197 8.520691 2.875032 10.203236 9.895161 10.674024 10.387339 0.000000 2.342141 10.476955 5.836128 6.869527 6.408359 4.463660 8.189842 5.832670 6.804066 3.635321 4.481333 7.835046 4.406771 8.595258 5.640642 9.264394 8.065814 6.837176 9.219977 4.381060 6.756226 5.630911 1.515391 11.687436 0.000000 10.794336 2.333192 7.098454 5.969941 7.125374 8.417302 4.644621 8.475037 6.429344 9.523846 9.585930 6.011814 8.719015 4.709464 7.883725 3.638810 5.731728 8.907457 4.339397 10.901881 10.267560 11.202678 11.443114 1.515517 12.799403 0.000000 6.262139 4.752852 3.427274 3.920842 2.178947 4.653321 3.429539 2.722483 5.353901 4.893672 4.131651 1.091034 5.915753 2.135064 6.188930 4.645073 6.156683 2.590602 5.876223 5.085160 3.907645 4.999985 7.015063 6.178345 8.418375 6.391286 0.000000 2.483278 7.483060 3.463939 3.939595 4.647241 2.173407 5.353291 4.916286 3.455010 2.688121 4.121757 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9.755255 6.089994 9.061549 4.821650 8.263028 4.006776 6.182249 8.969654 4.814827 11.051237 10.338813 11.313242 11.625626 2.176797 13.044906 1.103302 6.348831 10.144136 3.978803 8.827129 6.925224 8.309935 4.638569 11.927917 10.760360 12.368703 11.050997 11.699906 3.106372 2.533921 13.591007 13.099548 13.648523 1.789847 0.000000 11.984324 3.384086 8.272374 7.057987 8.409941 9.547153 5.779612 9.796070 7.336494 10.740724 10.881382 7.337153 9.726492 5.990339 8.756687 4.600833 6.427879 10.295415 5.018468 12.228661 11.683496 12.591307 12.616399 2.168703 13.960060 1.105231 7.708826 10.779586 5.255149 9.155197 6.972331 9.692769 4.500549 13.048944 12.160009 13.663848 12.009771 12.820854 2.533540 2.535257 14.546556 13.886021 14.589214 1.792161 1.791980 0.000000 0.3833504 0.1221134 0.0939241 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= 286 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 99396 LenC2= 16004 LenP2D= 49948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.59D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1075.24318206708 -1075.37601982700 -0.132837759923 -1075.56716427619 -0.191144449185 -1075.57153616454 -0.004371888352 -1075.60057477271 -0.029038608167 -1075.60387294289 -0.003298170186 -1075.60429220661 -0.000419263717 -1075.60435173584 -0.000059529229 -1075.60436506789 -0.000013332048 -1075.60437400815 -0.000008940265 -1075.60438462415 -0.000010615997 -1075.60438271184 0.000001912305 -1075.60436397841 0.000018733439 -1075.60427772641 0.000086251999 -1075.60430955813 -0.000031831722 -1075.60430582494 0.000003733187 -1075.60430986809 -0.000004043146 -1075.60431001129 -0.000000143201 -1075.60431001247 -0.000000001178 -1075.60431001275 -0.000000000283 -1075.60431001286 -0.000000000111 -1075.60431001281 0.000000000053 -1075.60431001 22 1.071230647601e+03 -6.832880201137e+03 2.521200307556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. 9.34481742e-01 -1.88825113e-01 -5.69755500e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002996582 -0.003588804 0.008229746 0.008044682 0.007681730 -0.000568199 0.010171899 -0.014664379 0.000342282 -0.013319838 0.000186113 -0.000088988 0.000371001 0.016312892 -0.001531862 0.016165595 -0.007907388 0.001073211 0.003359821 0.001993900 0.000013813 0.009432819 0.011520111 -0.001107012 -0.017362231 -0.006776901 0.000523987 -0.010294966 0.013768344 0.004125656 -0.004621917 -0.012274435 0.001044975 -0.020223720 0.003670347 -0.000019406 -0.028118089 0.009660351 -0.001092700 0.022752877 -0.003715451 0.000243905 0.026643133 -0.002231504 -0.000007963 -0.011726627 0.009708034 -0.000830844 0.009766014 -0.006450657 0.000489735 0.016449260 -0.003770480 0.000143292 0.002696634 -0.007517806 0.000626195 -0.000818913 -0.016827211 0.000464259 -0.013027976 0.008749643 -0.000574651 -0.006132593 0.012320603 -0.000825467 -0.004783598 -0.003697120 0.005411746 -0.005394546 0.008265173 -0.000745219 -0.005650048 -0.005564088 -0.003268775 0.007876347 0.004345271 -0.000231795 0.003563217 0.001400919 -0.000179290 -0.000109403 -0.002495666 0.000831427 -0.000419327 0.001035902 -0.000126176 0.000052242 -0.004953328 0.000522406 -0.000585846 -0.003936218 0.000329432 -0.001782111 0.003048883 -0.000071123 0.006124061 -0.001006022 0.000052536 -0.001394579 -0.000410933 0.000718495 -0.000130375 0.004738551 -0.000244225 -0.004927542 0.000578818 0.000144520 0.000225420 -0.001929240 -0.004741569 -0.001474742 0.000018167 -0.005115526 0.004217241 -0.002498852 0.001181223 0.004323357 -0.002603097 -0.000759686 -0.002712359 -0.003001027 -0.005519835 0.003624629 -0.002137625 0.000779959 -0.001928676 0.003907415 0.000182528 -0.001122496 -0.000711577 0.003812733 -0.001080702 -0.001239915 -0.003724142 0.006279554 -0.001001444 0.000086392 0.028118089 0.007180191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.61543523172 -1075.61544311053 -0.000007878807 -1075.61544278662 0.000000323909 -1075.61544320425 -0.000000417627 -1075.61544321139 -0.000000007138 -1075.61544322162 -0.000000010233 -1075.61544322230 -0.000000000684 -1075.61544322235 -0.000000000051 -1075.61544322235 0.000000000007 -1075.61544322 9 1.070152851615e+03 -6.783157657871e+03 2.496982588771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794488 -18.770497 -9.965737 -9.961295 -9.951125 -9.948126 -9.916804 -9.916269 -9.915753 -9.915106 -9.913670 -9.913654 -9.912582 -9.910278 -9.907632 -9.907316 -9.904128 -9.903470 -9.903276 -9.902590 -9.901639 -9.900318 -9.900053 -9.898576 -9.897863 -9.889656 -0.970532 -0.945801 -0.809390 -0.783886 -0.754543 -0.749049 -0.718047 -0.704969 -0.697491 -0.681980 -0.671584 -0.667425 -0.656537 -0.625440 -0.590545 -0.571898 -0.567235 -0.565154 -0.552029 -0.538501 -0.529109 -0.502178 -0.484209 -0.477473 -0.463748 -0.454547 -0.450252 -0.434400 -0.430177 -0.420981 -0.415685 -0.400955 -0.396125 -0.391733 -0.382937 -0.380568 -0.373220 -0.367469 -0.364922 -0.359523 -0.354456 -0.346648 -0.345675 -0.343543 -0.341024 -0.338605 -0.330706 -0.322072 -0.318046 -0.310235 -0.304582 -0.301857 -0.296174 -0.292784 -0.284313 -0.273240 -0.266538 -0.248093 -0.239778 -0.224156 -0.218274 -0.210702 -0.201823 -0.160552 -0.085424 -0.060080 -0.038763 -0.028600 -0.009042 0.009481 0.050233 0.057474 0.060906 0.076389 0.081171 0.087436 0.090016 0.099963 0.109491 0.110329 0.116379 0.119574 0.128121 0.130412 0.137453 0.144186 0.149735 0.153862 0.158233 0.161306 0.165788 0.166392 0.170729 0.177726 0.179339 0.180047 0.184108 0.187321 0.194384 0.195999 0.204189 0.206454 0.209068 0.217326 0.222659 0.232319 0.234623 0.240836 0.241914 0.249915 0.251891 0.257086 0.264520 0.264767 0.272794 0.273661 0.277022 0.280757 0.284555 0.287567 0.292662 0.297484 0.301245 0.303226 0.312946 0.316602 0.321746 0.324032 0.331131 0.332918 0.340305 0.343000 0.345171 0.346310 0.351849 0.360043 0.363764 0.366570 0.370631 0.374030 0.377944 0.380046 0.383510 0.387179 0.391152 0.397455 0.399536 0.403123 0.409350 0.412813 0.414792 0.422626 0.423877 0.431362 0.437947 0.443708 0.452888 0.462373 0.466434 0.474477 0.475750 0.495437 0.496983 0.508415 0.512191 0.515896 0.532323 0.535367 0.544867 0.547991 0.559809 0.573172 0.581771 0.591711 0.609721 0.619861 0.623950 0.626524 0.638566 0.646736 0.653582 0.672158 0.678342 0.686851 0.695476 0.704113 0.708753 0.714365 0.758605 0.779158 0.797514 0.811405 0.827018 0.829796 0.843404 0.848412 0.874625 0.882534 0.894877 0.911849 0.916402 0.935860 0.952002 0.962971 0.964659 0.976729 0.979049 0.989120 0.998984 1.002202 1.003301 1.011562 1.019291 1.037582 1.064509 1.065683 1.070285 1.075338 1.078852 1.080431 1.093222 1.096937 1.114930 1.124893 1.143726 1.157123 1.174197 1.179282 1.199564 1.206603 1.219573 1.229966 1.248855 1.262220 1.266201 1.274719 1.282795 1.302100 1.322805 1.338153 1.356216 1.395797 1.425027 1.464883 1.477944 1.530928 1.770397 1.805560 22.244353 22.451276 22.494595 22.507872 22.512717 22.526160 22.548184 22.582340 22.606038 22.620801 22.624707 22.627241 22.642453 22.663466 22.695053 22.712103 22.743074 22.766495 22.777150 22.778739 22.792622 22.805915 22.817469 22.847648 41.563717 41.576178 29.115985 29.117149 15.955035 15.959531 15.953839 15.959801 15.953206 15.952030 15.951888 15.952830 15.952054 15.952394 15.952079 15.952805 15.954038 15.953904 15.955026 15.955294 15.954380 15.953755 15.953444 15.953894 15.953699 15.953637 15.956313 15.956626 2.524237 2.482881 1.494378 1.513604 1.549675 1.524089 1.582707 1.549820 1.566276 1.570702 1.654513 1.698800 1.667341 1.726375 1.510195 1.608964 1.553596 1.444204 1.513050 1.511167 1.509143 1.576843 1.459561 1.215256 1.494582 1.452414 1.396780 1.038385 1.364298 1.330816 1.169111 1.332656 1.336978 1.357350 1.268386 1.278512 1.383911 1.392701 1.138925 1.468734 1.368242 1.254963 1.163937 1.387859 1.298898 1.370153 1.045332 1.461294 1.186068 1.169301 1.419859 1.458199 1.126603 1.786101 1.698928 1.719292 1.688304 1.112261 1.374887 1.183452 2.196590 1.478179 1.307945 1.473223 1.507451 1.410025 1.410535 1.532210 1.490941 1.675541 2.122472 1.602962 2.064050 1.686147 1.156595 1.194935 1.168745 1.258783 1.177783 1.253990 1.270733 1.264988 1.305019 1.644724 1.162884 1.198396 1.331758 1.246203 1.206667 1.148923 1.389486 1.777113 1.336983 1.252142 0.908462 1.124878 1.383805 1.955539 1.457550 1.317848 1.287014 1.627728 1.238030 1.586617 1.355651 1.767363 1.487033 1.230643 1.423583 1.270776 1.175970 1.285360 1.597498 1.461683 1.374849 1.574189 1.377473 1.292513 1.394979 1.380177 1.643612 1.538190 1.432882 1.662999 1.811391 1.808194 1.392202 1.504416 1.812483 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13233 0.85941 0.93922 0.92383 1.16979 1.19032 1.06625 0.33118 0.33984 0.32021 1.13232 0.85936 0.94322 0.90712 0.97293 1.15658 1.30127 0.15542 0.36941 0.46807 1.17430 0.81364 0.74445 0.51426 0.91508 0.91796 0.78173 -0.09101 -0.01783 0.21703 1.17430 0.81364 0.74574 0.51142 0.91733 0.91810 0.77961 -0.07612 -0.02972 0.21920 1.17431 0.81373 0.74819 0.48203 0.91656 0.91633 0.78058 -0.10070 -0.26644 0.21052 1.17430 0.81373 0.74806 0.47392 0.91818 0.91854 0.78787 -0.26488 -0.17470 0.22329 1.17428 0.81376 0.74831 0.47332 0.90461 0.92463 0.80101 -0.17955 -0.11662 0.22180 1.17433 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0.94224 0.75510 0.13410 0.14754 0.24387 1.17440 0.81409 0.75288 0.54009 0.91622 0.93403 0.75578 -0.00664 0.13675 0.24822 1.17440 0.81412 0.75267 0.54303 0.93430 0.91967 0.75421 0.13990 -0.02181 0.24763 1.17446 0.81417 0.74645 0.62121 0.91664 0.91007 0.73991 0.12331 0.12579 0.08222 1.17442 0.81420 0.74798 0.60716 0.69042 0.92408 0.96512 0.02532 0.11068 0.17582 1.17423 0.81435 0.72706 0.67991 0.89489 0.89970 0.92277 0.17370 0.18208 0.20548 1.17422 0.81433 0.72504 0.69182 0.90459 0.87817 0.93706 0.17883 0.14679 0.23531 0.51962 0.25137 0.51428 0.21281 0.51328 0.21690 0.51646 0.24463 0.51612 0.24596 0.51954 0.25127 0.51680 0.23897 0.51454 0.20615 0.51627 0.25682 0.51646 0.25314 0.51552 0.26527 0.51561 0.26599 0.51450 0.27552 0.51459 0.27584 0.50749 0.28210 0.50854 0.26338 0.50853 0.26346 0.50838 0.25875 0.50841 0.25916 0.50751 0.28334 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 O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.272386 -0.265698 0.030382 0.026495 0.324891 0.381683 0.234457 0.216382 0.499652 -0.350856 0.347830 -0.433450 -0.493952 -0.484560 -0.492392 0.170548 -0.494791 -0.372056 -0.410467 -0.444764 -0.265814 -0.258123 -0.254229 -0.235206 -0.674176 -0.686141 0.229015 0.272914 0.269817 0.238916 0.237919 0.229187 0.244234 0.279317 0.226909 0.230406 0.219209 0.218405 0.209979 0.209569 0.210412 0.228076 0.228012 0.232873 0.232427 0.209144 0.00000 9.14784221e-01 -2.42914040e-01 -6.03510275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3251 -0.6174 -1.5340 2.8532 -113.0238 -134.6784 -158.5869 -0.7253 7.3116 1.7030 22.4059 0.7513 -23.1572 -0.7253 7.3116 1.7030 150.9288 -1.9979 -47.4261 -10.8922 -7.6013 -33.6489 9.1706 -7.8994 -18.1761 -15.9235 -9195.3908 -3343.6738 -309.0880 -168.1530 -52.9503 -250.2135 -22.4506 -177.2930 18.9630 -2264.3018 -1955.4825 -712.9856 53.6306 -17.6638 -11.1478 0 -1075.6154432 5.787E-9 2.619E-5 16.6582558,0.5585764,-17.2168322,-0.5392792,5.436009,1.2661053 C01 [X(C24H20O2)] 0.9147842 -0.242914 -0.6035103 @ -0.000015687 -0.000084263 -0.000009134 0.000032917 -0.000031938 -0.000013708 -0.000004620 0.000051112 -0.000003318 0.000033474 -0.000013975 -0.000002810 0.000002765 -0.000066365 0.000013723 -0.000075876 0.000004804 0.000009694 -0.000038554 -0.000017920 0.000004881 -0.000021461 -0.000035263 0.000007373 0.000053587 0.000040028 -0.000011741 0.000075511 0.000028638 -0.000008797 0.000017047 0.000029335 -0.000011469 0.000068864 0.000030520 0.000006314 0.000066531 -0.000046040 -0.000002883 -0.000030794 0.000027176 0.000003705 -0.000077397 0.000007780 -0.000010235 0.000004168 0.000029813 0.000011739 -0.000048117 -0.000042512 -0.000009964 -0.000043368 0.000049655 0.000011811 0.000012856 0.000024964 -0.000013608 0.000002855 -0.000014713 0.000011365 0.000043263 0.000003159 0.000013379 -0.000019270 -0.000035816 0.000014647 -0.000014494 0.000040472 0.000001572 -0.000073172 0.000030837 0.000003674 0.000019614 -0.000004030 -0.000030412 0.000039885 -0.000009918 0.000004993 -0.000017757 -0.000008244 0.000013196 -0.000014497 0.000007599 -0.000017923 0.000010239 -0.000005520 0.000008581 0.000027569 -0.000008168 -0.000016708 0.000013017 0.000000661 -0.000013619 -0.000002475 -0.000015617 0.000015560 0.000013983 0.000005119 -0.000008492 -0.000007527 -0.000007113 0.000008239 -0.000024303 -0.000000932 0.000019719 -0.000009679 0.000004284 0.000013206 0.000010575 -0.000001953 -0.000003156 0.000005335 -0.000007160 -0.000012989 0.000005720 -0.000005466 -0.000005135 0.000010677 0.000005678 -0.000003979 0.000001316 0.000001987 -0.000010508 0.000004051 -0.000018805 0.000000830 -0.000009058 0.000001078 0.000013515 -0.000011039 0.000018668 0.000013962 -0.000012046 0.000024015 -0.000006113 -0.000004627 0.000014349 0.000001023 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,21,22,18,20,15,17,13,12,14,19,9,8,5,11,7,6,16,4,3,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s1s6;s8s10;s5;s6;s7s12;s9s13;s2s7;s9;s8;s16s17;s11;s18;s20s21;s1;s2;s23;s24;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000186889 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C24H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2555999999998 0 1 AuxInfo=1/0/N:26,25,24,23,21,22,18,20,15,17,13,12,14,19,9,8,5,11,7,6,16,4,3,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s1s6;s8s10;s5;s6;s7s12;s9s13;s2s7;s9;s8;s16s17;s11;s18;s20s21;s1;s2;s23;s24;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11201.inp" -scrdir="/scratch/" chk=000186889-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186889 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000049 0.073443 0.020314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.153658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2140.4067692468 300 704 300 90 90 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 46 46 46 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 0 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,21,22,18,20,15,17,13,12,14,19,9,8,5,11,7,6,16,4,3,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s1s6;s8s10;s5;s6;s7s12;s9s13;s2s7;s9;s8;s16s17;s11;s18;s20s21;s1;s2;s23;s24;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.616955 0.000000 3.768219 4.889534 0.000000 4.937937 3.721049 1.442604 0.000000 4.289045 5.091673 1.435451 2.497822 0.000000 2.441628 6.188192 1.454926 2.496346 2.510586 0.000000 6.229409 2.396898 2.492877 1.438618 2.884874 3.814537 0.000000 3.779378 6.516072 2.496956 3.822361 1.454914 2.892661 4.339687 0.000000 5.138358 4.255989 2.504861 1.445369 3.818616 2.876931 2.496134 5.001682 0.000000 1.418670 7.358177 2.468828 3.778189 2.870432 1.408976 4.961387 2.491088 4.285819 0.000000 2.454987 7.526416 2.874222 4.316628 2.507622 2.485549 5.198394 1.448879 5.183825 1.435034 0.000000 5.728267 4.182965 2.465905 2.843919 1.440298 3.809201 2.455401 2.537328 4.289262 4.309635 3.844114 0.000000 2.863028 6.498388 2.508615 2.866619 3.826386 1.450079 4.305129 4.342431 2.464142 2.494330 3.817521 4.973879 0.000000 6.535662 2.795286 2.851756 2.477107 2.473101 4.306575 1.436743 3.810181 3.801295 5.149698 4.980510 1.387688 5.166866 0.000000 4.242087 5.703519 2.876342 2.493744 4.311738 2.462467 3.811405 5.178743 1.448271 3.750824 4.947853 5.155425 1.379165 4.970691 0.000000 7.415533 1.401605 3.798336 2.477807 4.320812 4.973992 1.436073 5.775516 2.856498 6.233073 6.594453 3.776292 5.147561 2.512143 4.304646 0.000000 6.524616 3.755284 3.785684 2.463126 4.960940 4.291045 2.846353 6.257858 1.414228 5.699859 6.561911 5.120140 3.760964 4.282918 2.503959 2.443669 0.000000 4.921107 7.187020 3.828241 5.032747 2.536040 4.324043 5.264704 1.432791 6.314152 3.781387 2.466274 3.004426 5.773833 4.391966 6.592554 6.676228 7.495571 0.000000 7.539330 2.484067 4.297642 2.855041 5.173224 5.163581 2.473847 6.590914 2.468360 6.538350 7.171559 4.929219 4.932488 3.797592 3.802082 1.410921 1.413229 7.660874 0.000000 2.849197 8.898200 4.308608 5.750941 3.819081 3.791913 6.602609 2.494493 6.582067 2.494217 1.434621 5.031055 4.987114 6.270565 6.223714 8.010907 7.972883 2.827864 8.605765 0.000000 5.111075 8.585001 4.967597 6.275479 3.814958 5.158789 6.625912 2.471265 7.471683 4.275290 2.840270 4.402700 6.575854 5.790136 7.564511 8.047885 8.723289 1.398432 8.984509 2.443303 0.000000 4.244042 9.361687 5.165050 6.582070 4.323955 4.945394 7.207901 2.869418 7.589704 3.770928 2.460402 5.256896 6.244450 6.608504 7.407091 8.643197 8.936499 2.452031 9.408624 1.394891 1.428801 0.000000 1.491971 9.280582 4.569857 5.651763 5.094030 3.293500 6.936590 4.578363 5.752521 2.445397 3.303105 6.489145 3.505317 7.270779 4.790697 8.072069 7.082130 5.633234 8.133141 3.490860 5.725524 4.789854 0.000000 9.883498 1.476861 6.227228 4.945620 6.542807 7.441944 3.756665 7.977342 5.167999 8.682787 8.944583 5.659240 7.563682 4.271600 6.590771 2.468927 4.303522 8.663324 2.890679 10.333006 10.061385 10.830138 10.514936 0.000000 2.427199 10.641216 5.939865 6.958884 6.526196 4.565336 8.304013 5.952696 6.877986 3.733672 4.582474 7.944144 4.481609 8.712070 5.725211 9.382098 8.155046 6.943848 9.315318 4.483842 6.862706 5.738321 1.525979 11.829610 0.000000 11.024544 2.412012 7.282534 6.131358 7.347000 8.599072 4.796564 8.718268 6.554195 9.749714 9.832136 6.244023 8.878319 4.908635 7.996122 3.731985 5.793936 9.193900 4.387362 11.164461 10.580672 11.500169 11.673422 1.526017 13.043286 0.000000 6.367068 4.803335 3.459614 3.937241 2.196509 4.699869 3.436612 2.773857 5.382534 4.966536 4.211655 1.093434 5.956996 2.137179 6.225425 4.647164 6.182265 2.676048 5.892196 5.178530 4.017849 5.108359 7.107642 6.249774 8.561730 6.603631 0.000000 2.489102 7.579981 3.485049 3.959683 4.691489 2.185498 5.398210 4.955634 3.464162 2.705696 4.136482 5.937780 1.093810 6.227609 2.159487 6.218553 4.659802 6.355165 5.915070 5.074082 6.973685 6.423599 3.009496 8.612917 3.678543 9.950101 6.871207 0.000000 7.614796 2.428256 3.944739 3.459822 3.466033 5.399497 2.180314 4.697451 4.672477 6.220038 5.959835 2.162144 6.228609 1.093035 5.937668 2.729252 4.909128 5.046945 4.133818 7.188818 6.430634 7.390582 8.334280 3.820615 9.788059 4.151189 2.468986 7.298769 0.000000 4.894681 6.321355 3.972569 3.478030 5.407962 3.460828 4.684208 6.250903 2.192401 4.644387 5.926749 6.220171 2.153128 5.939102 1.096489 4.928215 2.728521 7.671536 4.137660 7.137110 8.607558 8.374066 5.322263 7.021429 6.038293 8.493050 7.298211 2.501837 6.853382 0.000000 6.958550 4.648869 4.670234 3.456040 5.936138 4.926474 3.942560 7.166549 2.169883 6.317095 7.322565 6.190951 4.101643 5.379138 2.728291 3.432668 1.096221 8.456812 2.171563 8.698292 9.637464 9.747349 7.440087 4.948989 8.365934 6.472904 7.261466 4.820221 5.988338 2.493014 0.000000 5.906202 6.759314 4.202944 5.189710 2.779218 4.988627 5.116643 2.192558 6.573233 4.676025 3.464748 2.679695 6.419218 4.008797 7.068234 6.455476 7.620992 1.093836 7.582891 3.921362 2.148776 3.434865 6.614768 8.218600 7.971598 8.587810 1.988882 7.116281 4.457275 8.163355 8.644308 0.000000 8.571640 2.767533 5.390810 3.948212 6.244343 6.224501 3.470262 7.671321 3.447609 7.609986 8.264545 5.910165 5.890868 4.692673 4.670563 2.184791 2.168109 8.711263 1.093337 9.698672 10.048447 10.497293 9.133724 2.572992 10.275164 4.089136 6.822385 6.822239 4.849467 4.817269 2.483425 8.583220 0.000000 2.463827 9.685604 4.918113 6.334016 4.680626 4.101629 7.333682 3.473412 6.975182 2.696852 2.175711 5.981143 5.064806 7.153519 6.395566 8.703024 8.387883 3.921327 9.161558 1.094027 3.444719 2.172038 2.983106 11.088879 3.673463 12.004166 6.215030 4.913189 8.118989 7.199218 9.008476 5.014835 10.245902 0.000000 6.178898 9.199979 5.944472 7.191684 4.697881 6.230178 7.399799 3.460211 8.445690 5.370855 3.935838 5.049419 7.656351 6.421278 8.612662 8.793665 9.653087 2.164122 9.816838 3.432600 1.095571 2.190451 6.746486 10.667040 7.839173 11.055240 4.456927 8.068751 6.924795 9.666777 10.600356 2.468472 10.859521 4.349210 0.000000 4.886326 10.450001 6.233601 7.659087 5.419333 5.916765 8.303149 3.964782 8.628627 4.657080 3.455296 6.327606 7.149925 7.688585 8.367365 9.738339 9.990382 3.440155 10.493342 2.165219 2.190944 1.095484 5.309567 11.919992 6.040958 12.569758 6.116084 7.218301 8.446085 9.297545 10.775389 4.330380 11.583295 2.512466 2.518895 0.000000 2.127521 8.738724 4.301685 5.178783 5.025856 3.079548 6.476197 4.800534 5.126018 2.696315 3.739488 6.347160 3.032313 6.957396 4.152682 7.500010 6.376696 5.970871 7.456590 4.244354 6.273981 5.522429 1.108894 9.900885 2.193578 11.107589 7.066474 2.614437 8.011309 4.619502 6.676427 6.855623 8.413985 3.932070 7.311134 6.152533 0.000000 2.128460 9.483624 4.802155 5.994554 5.038771 3.741876 7.153281 4.314843 6.312035 2.709508 3.091866 6.378294 4.270392 7.291595 5.533466 8.369476 7.657517 5.163198 8.586385 3.018794 5.103536 4.149948 1.109006 10.778291 2.193425 11.841183 6.856687 3.966103 8.310657 6.173705 8.119762 6.153088 9.612954 2.584406 6.058066 4.601857 1.798980 0.000000 10.001312 2.119245 6.450604 5.119883 6.891255 7.577204 4.080621 8.328300 5.157070 8.860731 9.215206 6.119678 7.572049 4.758688 6.522323 2.745520 4.169437 9.087743 2.824609 10.614362 10.474826 11.177905 10.725191 1.109320 11.966764 2.189113 6.774520 8.582803 4.425262 6.851765 4.683692 8.702479 2.324394 11.319643 11.120173 12.266461 10.131941 11.084170 0.000000 10.019234 2.120014 6.471719 5.139907 6.910593 7.597987 4.096162 8.350922 5.178572 8.877678 9.237689 6.133884 7.597635 4.770088 6.548413 2.758001 4.188594 9.112828 2.839229 10.642577 10.502735 11.208141 10.512470 1.109255 11.808385 2.189212 6.786008 8.616695 4.430036 6.883118 4.702778 8.727365 2.332277 11.353899 11.149217 12.300683 9.802596 10.788807 1.802457 0.000000 3.402084 11.265978 6.682662 7.650246 7.259009 5.359608 8.972935 6.693916 7.528537 4.590200 5.374392 8.640706 5.224706 9.389297 6.380081 10.014467 8.753242 7.634446 9.915672 5.225468 7.513291 6.390842 2.172142 12.427851 1.105375 13.644454 9.242677 4.439725 10.448347 6.625003 8.919475 8.645175 10.847031 4.433270 8.447855 6.624892 2.544743 2.543993 12.617789 12.325947 0.000000 2.676110 10.615045 6.043784 6.916449 6.821052 4.601921 8.321099 6.416669 6.633780 4.010971 5.080627 8.236846 4.203754 8.881899 5.350364 9.298013 7.839276 7.526150 9.086399 5.163352 7.563324 6.487427 2.175683 11.728738 1.103672 13.013109 8.948795 3.231680 9.971972 5.497678 7.929650 8.528833 9.997352 4.387098 8.579283 6.852776 2.538949 3.108598 11.772999 11.697106 1.793129 0.000000 2.676789 11.232785 6.407682 7.543124 6.830876 5.066459 8.855318 6.064547 7.582209 4.019975 4.628085 8.261119 5.162971 9.144797 6.474362 10.008510 8.906142 6.907430 10.028886 4.221016 6.631453 5.375735 2.176485 12.474030 1.103702 13.641128 8.785571 4.391045 10.212930 6.847865 9.170750 7.979132 11.019515 3.243539 7.547400 5.512886 3.109234 2.540309 12.596975 12.530465 1.792972 1.787483 0.000000 11.050777 2.664104 7.303977 6.252387 7.242627 8.658277 4.883426 8.561079 6.804306 9.744896 9.730196 6.071622 9.037255 4.806375 8.239905 3.995462 6.167404 8.940140 4.804456 11.020263 10.306454 11.279367 11.813572 2.175873 13.184118 1.103195 6.332363 10.112619 3.969254 8.800653 6.910882 8.279726 4.633710 11.891638 10.726246 12.330766 11.338906 11.967358 2.534168 3.105712 13.851134 13.163733 13.705709 0.000000 11.070399 2.667768 7.326103 6.271944 7.264874 8.679773 4.899808 8.586990 6.823139 9.763841 9.755256 6.089994 9.061550 4.821651 8.263029 4.006777 6.182249 8.969654 4.814827 11.051237 10.338813 11.313243 11.625626 2.176797 13.044907 1.103302 6.348831 10.144137 3.978804 8.827129 6.925224 8.309936 4.638569 11.927917 10.760361 12.368704 11.050998 11.699907 3.106372 2.533921 13.591007 13.099549 13.648524 1.789848 0.000000 11.984323 3.384087 8.272375 7.057987 8.409941 9.547153 5.779613 9.796070 7.336494 10.740724 10.881382 7.337153 9.726492 5.990339 8.756687 4.600833 6.427879 10.295416 5.018468 12.228661 11.683496 12.591307 12.616400 2.168703 13.960060 1.105231 7.708827 10.779586 5.255149 9.155197 6.972332 9.692770 4.500548 13.048944 12.160009 13.663848 12.009771 12.820854 2.533540 2.535257 14.546557 13.886022 14.589214 1.792161 1.791980 0.000000 C24H20O2 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 0 320.2555999999998 AuxInfo=1/0/N:26,25,24,23,21,22,18,20,15,17,13,12,14,19,9,8,5,11,7,6,16,4,3,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:46OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s4;s1s6;s8s10;s5;s6;s7s12;s9s13;s2s7;s9;s8;s16s17;s11;s18;s20s21;s1;s2;s23;s24;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3833504 0.1221134 0.0939241 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= 99396 LenC2= 16004 LenP2D= 49948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.59D-05 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1075.27425677073 -1075.39933475030 -0.125077979573 -1075.57152656007 -0.172191809769 -1075.57568121976 -0.004154659688 -1075.60927820556 -0.033596985800 -1075.61421024607 -0.004932040513 -1075.61507103367 -0.000860787602 -1075.61514508987 -0.000074056195 -1075.61515655850 -0.000011468629 -1075.61515705557 -0.000000497073 -1075.61515677969 0.000000275877 -1075.61515624983 0.000000529862 -1075.61528255525 -0.000126305416 -1075.61530979335 -0.000027238102 -1075.61530977729 0.000000016061 -1075.61530979689 -0.000000019600 -1075.61530979918 -0.000000002296 -1075.61530979971 -0.000000000527 -1075.61530979983 -0.000000000117 -1075.61530979982 0.000000000004 -1075.61530980 20 1.070153615621e+03 -6.783159227732e+03 2.496983533064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 710000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 2.66D+03 4.49D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 9.01D+02 4.92D+00. 138 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 3.75D+00 1.31D-01. 138 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.78D-03 2.87D-03. 97 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 2.15D-07 5.59D-05. 20 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 3.15D-11 4.38D-07. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.64D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 671 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 511.870 50.431 332.761 -3.700 7.837 122.071 1175.856 160.760 748.863 -26.076 31.425 199.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8083.100S 2017-10-13T04:23:47.000+02:00 -18.79449 -18.77049 -9.96573 -9.96130 -9.95112 -9.94812 -9.91680 -9.91625 -9.91574 -9.91509 -9.91366 -9.91365 -9.91257 -9.91026 -9.90762 -9.90730 -9.90411 -9.90346 -9.90327 -9.90258 -9.90162 -9.90031 -9.90004 -9.89856 -9.89786 -9.88965 -0.97053 -0.94580 -0.80938 -0.78388 -0.75453 -0.74904 -0.71804 -0.70496 -0.69749 -0.68197 -0.67158 -0.66742 -0.65653 -0.62543 -0.59054 -0.57189 -0.56723 -0.56515 -0.55202 -0.53849 -0.52911 -0.50217 -0.48420 -0.47746 -0.46374 -0.45454 -0.45024 -0.43440 -0.43017 -0.42098 -0.41568 -0.40095 -0.39612 -0.39173 -0.38293 -0.38056 -0.37322 -0.36746 -0.36491 -0.35952 -0.35445 -0.34665 -0.34567 -0.34354 -0.34102 -0.33860 -0.33070 -0.32207 -0.31804 -0.31023 -0.30458 -0.30185 -0.29616 -0.29278 -0.28431 -0.27324 -0.26653 -0.24809 -0.23977 -0.22415 -0.21827 -0.21070 -0.20182 -0.16055 -0.08542 -0.06007 -0.03876 -0.02860 -0.00904 0.00949 0.05024 0.05748 0.06091 0.07640 0.08117 0.08745 0.09002 0.09998 0.10951 0.11034 0.11639 0.11959 0.12813 0.13041 0.13745 0.14419 0.14974 0.15387 0.15823 0.16131 0.16581 0.16640 0.17074 0.17774 0.17935 0.18005 0.18412 0.18733 0.19440 0.19601 0.20421 0.20647 0.20911 0.21734 0.22268 0.23235 0.23466 0.24085 0.24194 0.24997 0.25193 0.25711 0.26455 0.26477 0.27283 0.27368 0.27705 0.28075 0.28458 0.28758 0.29267 0.29751 0.30127 0.30324 0.31296 0.31663 0.32177 0.32406 0.33114 0.33293 0.34032 0.34302 0.34519 0.34635 0.35188 0.36007 0.36377 0.36658 0.37065 0.37406 0.37799 0.38006 0.38353 0.38720 0.39120 0.39748 0.39955 0.40313 0.40936 0.41287 0.41488 0.42264 0.42390 0.43137 0.43796 0.44374 0.45293 0.46240 0.46646 0.47447 0.47576 0.49546 0.49700 0.50842 0.51220 0.51590 0.53234 0.53537 0.54489 0.54799 0.55984 0.57319 0.58176 0.59172 0.60976 0.61989 0.62395 0.62653 0.63857 0.64674 0.65362 0.67216 0.67836 0.68685 0.69548 0.70411 0.70876 0.71439 0.75860 0.77915 0.79752 0.81141 0.82700 0.82980 0.84340 0.84842 0.87462 0.88252 0.89490 0.91184 0.91641 0.93585 0.95200 0.96298 0.96466 0.97673 0.97905 0.98913 0.99898 1.00222 1.00333 1.01156 1.01931 1.03758 1.06451 1.06568 1.07028 1.07534 1.07885 1.08043 1.09323 1.09695 1.11493 1.12491 1.14375 1.15714 1.17419 1.17931 1.19959 1.20662 1.21958 1.22998 1.24884 1.26223 1.26623 1.27473 1.28280 1.30211 1.32281 1.33815 1.35622 1.39580 1.42503 1.46489 1.47794 1.53093 1.77040 1.80554 22.24436 22.45129 22.49459 22.50788 22.51272 22.52617 22.54820 22.58235 22.60605 22.62080 22.62471 22.62725 22.64246 22.66348 22.69506 22.71211 22.74308 22.76651 22.77716 22.77875 22.79263 22.80592 22.81748 22.84766 41.56371 41.57618 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 O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.272413 -0.265730 0.030468 0.026465 0.324893 0.381840 0.234402 0.216222 0.499799 -0.351095 0.348037 -0.433461 -0.493903 -0.484590 -0.492441 0.170569 -0.494852 -0.371987 -0.410391 -0.444761 -0.265846 -0.258114 -0.254048 -0.235187 -0.674208 -0.686186 0.229010 0.272883 0.269840 0.238920 0.237923 0.229177 0.244189 0.279271 0.226907 0.230378 0.219180 0.218360 0.209963 0.209556 0.210397 0.228070 0.228004 0.232888 0.232439 0.209164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C C C C C C C C C C C C C C C -0.272413 -0.265730 0.030468 0.026465 0.324893 0.381840 0.234402 0.216222 0.499799 -0.351095 0.348037 -0.204450 -0.221020 -0.214750 -0.253520 0.170569 -0.256929 -0.142810 -0.166203 -0.165490 -0.038939 -0.027735 0.183491 0.184332 -0.007738 -0.011695 0.00000 -8.76372646e-01 -2.97527424e-01 6.35355415e-01 5.11870385e+02 5.04308954e+01 3.32761341e+02 -3.70043426e+00 7.83687401e+00 1.22071287e+02 -12.3388 -4.9703 -0.0007 -0.0005 0.0006 1.7054 29.3454 31.7876 53.3140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3357 31.7231 53.3114 62.1836 71.7535 96.7947 100.7582 108.7005 137.8549 155.9825 198.8177 211.4415 225.8791 227.3929 245.8639 250.1583 280.0714 287.2690 307.3295 311.1681 331.9582 346.5097 388.5920 420.2292 440.4095 468.8604 477.2608 493.1555 515.9129 526.9676 539.7076 558.7169 573.5633 586.5755 614.8309 637.5173 651.2876 681.1618 701.5770 714.6125 722.7438 738.8123 775.7094 785.3632 798.4333 804.6969 806.3792 828.0014 828.9885 849.0927 855.6059 856.7390 866.8779 881.2186 925.4584 935.0338 942.8571 964.3612 987.1355 988.6807 994.1102 1000.5285 1022.1683 1027.3617 1040.1911 1061.0364 1082.5420 1109.3528 1115.5983 1126.1741 1130.4749 1135.7562 1144.0357 1159.5865 1174.2084 1184.3781 1195.1850 1232.2991 1247.1784 1251.6637 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