Gaussian 09 GINC-KIMIK2026 CBGUSER 000253398 EM64L-G09RevD.01 15-Feb-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 336.29959999999977 0 1 AuxInfo=1/0/N:28,27,24,22,23,21,26,19,25,14,17,12,20,15,11,10,13,8,18,9,16,5,7,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3;s1;s3s5;s6;s2;s9s10;s4;s7;s5;s7;s13;s6;s16;s9;s15s18;s12;s14s21;s17;s19s23;s16;s18;s25;s26s27;s8;s10;s11;s13;s12;s15;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30013.inp" -scrdir="/scratch/" chk=000253398.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 000253398 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 12 12 12 12 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 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 26 27 27 28 2 4 7 3 10 6 8 5 12 8 14 9 17 13 15 29 11 19 11 30 31 21 33 16 32 22 35 20 34 18 25 23 36 20 26 24 37 38 22 39 40 24 41 42 27 43 28 44 28 45 46 1.3979 1.4226 1.4842 1.4378 1.4566 1.4671 1.3899 1.4239 1.4396 1.4138 1.4395 1.4142 1.4155 1.3761 1.4313 1.0918 1.4536 1.4149 1.3509 1.0925 1.0899 1.3668 1.0913 1.4301 1.0898 1.3666 1.0887 1.3706 1.0898 1.4192 1.4317 1.3862 1.0911 1.4319 1.431 1.3858 1.089 1.0895 1.4321 1.0888 1.0888 1.4087 1.0887 1.0887 1.3723 1.089 1.3724 1.0889 1.426 1.0889 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 6 1 1 5 4 4 8 3 3 9 1 1 13 3 3 5 6 6 11 2 2 11 9 9 10 4 4 21 7 7 16 5 5 22 7 7 20 13 13 18 6 6 23 16 16 20 9 9 24 15 15 18 12 12 22 14 14 21 17 17 24 19 19 23 16 16 27 18 18 28 25 25 28 26 26 27 1 1 1 2 2 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 7 7 3 10 10 6 8 8 5 12 12 8 14 14 9 17 17 13 15 15 5 29 29 11 19 19 11 30 30 10 31 31 21 33 33 16 32 32 22 35 35 20 34 34 18 25 25 23 36 36 20 26 26 24 37 37 18 38 38 22 39 39 21 40 40 24 41 41 23 42 42 27 43 43 28 44 44 28 45 45 27 46 46 120.7844 120.2869 118.9284 119.9211 121.3039 118.775 119.1276 119.212 121.6604 119.0119 122.3779 118.6102 119.6551 119.1975 121.1474 119.6686 121.6825 118.6489 120.9768 118.6581 120.3649 121.4155 120.0339 118.5506 119.6336 119.903 120.4634 121.62 117.3983 120.9817 121.1752 117.4995 121.3253 120.791 118.3622 120.8467 120.3259 120.7166 118.9575 120.5893 118.2778 121.1329 120.2202 118.5185 121.2613 119.3305 121.5029 119.1666 120.8734 119.3441 119.7825 119.1357 119.2162 121.6481 120.4008 119.3383 120.2609 120.6228 120.7653 118.6119 120.4898 121.0588 118.4514 120.3221 121.1974 118.4805 120.2107 120.2676 119.5217 119.9632 120.4383 119.5985 120.3892 118.6374 120.9733 120.4034 118.6694 120.9273 120.4326 120.8928 118.6746 120.392 120.9203 118.6877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 2 2 7 7 2 2 4 4 1 1 10 10 1 1 3 3 2 2 8 8 2 2 6 6 1 1 12 12 1 1 5 5 4 4 14 14 4 4 8 8 3 3 17 17 3 3 9 9 1 1 15 15 1 1 13 13 6 6 19 19 6 6 11 11 2 2 30 30 4 4 33 33 7 7 32 32 5 5 35 35 7 7 34 34 13 13 25 25 13 13 18 18 6 6 36 36 16 16 26 26 16 16 20 20 9 9 37 37 12 12 39 39 17 17 41 41 16 16 43 43 18 18 44 44 25 25 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 2 2 2 2 4 4 4 4 7 7 7 7 3 3 3 3 10 10 10 10 6 6 6 6 8 8 8 8 5 5 5 5 12 12 12 12 8 8 8 8 14 14 14 14 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 11 11 11 11 19 19 19 19 11 11 11 11 21 21 21 21 16 16 16 16 22 22 22 22 20 20 20 20 18 18 18 18 25 25 25 25 23 23 23 23 20 20 20 20 26 26 26 26 24 24 24 24 22 22 22 22 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 28 3 10 3 10 5 12 5 12 13 15 13 15 6 8 6 8 11 30 11 30 9 17 9 17 5 29 5 29 8 14 8 14 21 33 21 33 3 29 3 29 22 35 22 35 11 19 11 19 23 36 23 36 16 32 16 32 20 34 20 34 10 31 10 31 24 37 24 37 9 31 9 31 22 39 22 39 18 25 18 25 21 40 21 40 18 38 18 38 20 26 20 26 27 43 27 43 24 41 24 41 15 38 15 38 28 44 28 44 23 42 23 42 14 40 14 40 19 42 19 42 28 45 28 45 27 46 27 46 26 46 26 46 0.0839 -179.9037 179.89 -0.0975 -0.0761 179.9139 -179.8848 0.1052 90.1562 -89.9915 -90.0341 89.8181 179.9618 -0.0395 -0.0503 179.9484 -179.9794 0.0117 0.0329 -179.976 0.0335 -179.965 -179.9652 0.0363 -0.0121 179.9931 179.9866 -0.0083 0.0242 -179.9805 -179.9661 0.0291 179.9919 0.0071 -0.0181 179.9972 0.0193 -179.9858 -179.9759 0.019 -0.0206 179.9783 179.9746 -0.0265 0.0019 -179.9984 -179.9995 0.0002 179.9987 0.0014 0.0002 -179.9971 179.8615 -0.1385 0.0118 -179.9883 -179.8633 0.1359 -0.0102 179.9891 -0.0207 179.9856 179.9796 -0.0141 -0.0004 179.9961 179.9993 -0.0042 0.0031 179.9965 -179.9877 0.0057 -0.0023 -179.9949 179.9821 -0.0105 -0.0062 179.9931 179.9938 -0.0068 0.0002 179.9983 -179.9987 -0.0006 0.0028 -179.9971 -179.9964 0.0037 -0.0011 179.999 179.9996 -0.0003 -179.9993 0.0003 0.0 179.9996 -0.0003 -179.9988 179.997 -0.0015 0.0027 -179.9974 -179.9974 0.0025 0.0002 -179.9996 -179.9997 0.0006 0.0003 179.9989 -179.9962 0.0024 0.0115 -179.9867 -179.9957 0.0061 0.0 -179.9986 179.9985 -0.0001 0.0004 -179.9996 -179.9993 0.0008 0.0002 -179.9986 179.9999 0.0012 -0.0005 179.9983 179.9995 -0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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= 20910 NPrTT= 108522 LenC2= 17403 LenP2D= 54339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.15D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00974 0.01479 0.01532 0.01631 0.01668 0.01680 0.01684 0.01700 0.01705 0.01709 0.01721 0.01731 0.01734 0.01764 0.01848 0.01903 0.01909 0.01923 0.01934 0.01944 0.01977 0.01990 0.02011 0.02022 0.02027 0.02033 0.02055 0.02064 0.02070 0.02079 0.02081 0.02092 0.02096 0.02116 0.02130 0.02138 0.02176 0.02176 0.02189 0.02219 0.02268 0.02273 0.02304 0.11993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16022 0.16168 0.21967 0.22000 0.22004 0.22136 0.22288 0.22425 0.22581 0.22734 0.23214 0.23662 0.24308 0.24419 0.24518 0.24665 0.24790 0.24869 0.25000 0.25007 0.25055 0.26463 0.33869 0.34250 0.34552 0.34624 0.34666 0.34709 0.34825 0.34833 0.34848 0.34880 0.34928 0.34932 0.34939 0.34945 0.34949 0.34954 0.34958 0.34962 0.34965 0.35064 0.35200 0.36763 0.37195 0.37809 0.38167 0.38482 0.38636 0.38754 0.39029 0.39637 0.40126 0.40359 0.40574 0.40932 0.41255 0.41715 0.42116 0.42478 0.43659 0.44125 0.45310 0.46575 0.47639 0.47870 0.48170 0.48584 0.49477 0.49901 0.50564 0.51074 0.53041 RFO step: Lambda=-1.10415036D-06. 1 2 0.00136204 0.00000088 0.00000033 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 2.69139 2.70625 2.84134 2.75712 2.74417 2.78506 2.66151 2.74785 2.72211 2.68346 2.71831 2.72139 2.69676 2.64630 2.71792 2.06919 2.73864 2.69688 2.60376 2.06760 2.07237 2.63347 2.06852 2.70979 2.07295 2.63181 2.07250 2.63709 2.07051 2.73878 2.71117 2.65317 2.06763 2.71015 2.71010 2.64844 2.07238 2.07257 2.71247 2.07059 2.07031 2.68762 2.07046 2.06999 2.63964 2.07240 2.63959 2.07267 2.70654 2.07037 2.07043 2.10099 2.09891 2.08324 2.10239 2.10667 2.07412 2.08230 2.06630 2.13458 2.07779 2.13906 2.06634 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0.00001 0.00005 0.00008 0.00012 0.00032 0.00019 0.00029 0.00016 -0.00036 -0.00023 -0.00035 -0.00022 -0.00016 -0.00011 -0.00006 -0.00002 0.00002 0.00007 -0.00008 -0.00003 -0.00003 -0.00008 0.00000 -0.00005 0.00004 0.00012 0.00001 0.00009 -0.00001 -0.00017 0.00011 -0.00005 -0.00006 0.00001 -0.00002 0.00004 0.00012 0.00012 -0.00001 -0.00001 -0.00021 -0.00011 -0.00006 0.00005 0.00016 0.00011 0.00000 -0.00005 -0.00004 0.00002 -0.00008 -0.00002 0.00016 0.00016 0.00005 0.00005 -0.00005 -0.00009 0.00006 0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00005 -0.00001 -0.00003 -0.00009 0.00000 -0.00001 -0.00007 -0.00007 -0.00005 -0.00001 0.00000 0.00005 0.00001 -0.00005 0.00005 -0.00001 0.00004 0.00010 0.00000 0.00006 2.69131 2.70636 2.84161 2.75717 2.74478 2.78511 2.66114 2.74800 2.72237 2.68334 2.71851 2.72133 2.69668 2.64623 2.71787 2.06931 2.73910 2.69685 2.60361 2.06751 2.07228 2.63341 2.06848 2.71015 2.07275 2.63172 2.07240 2.63717 2.07035 2.73887 2.71145 2.65315 2.06775 2.71023 2.71027 2.64847 2.07226 2.07251 2.71265 2.07047 2.07021 2.68767 2.07033 2.06991 2.63960 2.07229 2.63953 2.07256 2.70660 2.07028 2.07034 2.10102 2.09914 2.08298 2.10206 2.10746 2.07367 2.08259 2.06672 2.13387 2.07789 2.13912 2.06618 2.08705 2.07974 2.11639 2.08237 2.14389 2.05693 2.11684 2.09124 2.07504 2.13164 2.10160 2.04995 2.08709 2.09335 2.10274 2.12044 2.06407 2.09868 2.12020 2.06282 2.10016 2.11138 2.07433 2.09748 2.12117 2.08622 2.07579 2.11081 2.07054 2.10184 2.11129 2.07134 2.10055 2.07889 2.12902 2.07528 2.12060 2.09577 2.06682 2.06950 2.07865 2.13503 2.11150 2.07201 2.09967 2.11048 2.09640 2.07630 2.10366 2.09484 2.08469 2.09461 2.10090 2.08768 2.09997 2.09072 2.09249 2.08402 2.10250 2.09666 2.10744 2.07535 2.10039 2.10688 2.07556 2.10075 2.09980 2.09736 2.08602 2.09832 2.09835 2.08651 0.00243 -3.13834 3.13376 -0.00701 -0.00201 3.13888 -3.13344 0.00745 1.57788 -1.57527 -1.57387 1.55617 3.14035 -0.00116 -0.00205 3.13963 -3.14111 -0.00140 0.00130 3.14100 0.00151 -3.14004 -3.14017 0.00146 -0.00052 3.14156 3.14116 0.00005 0.00036 -3.14101 -3.14056 0.00125 -3.14139 0.00192 -0.00049 -3.14037 0.00092 -3.14115 -3.14090 0.00022 -0.00118 3.14070 3.14063 -0.00067 -0.00019 3.14147 3.14137 -0.00016 -3.14138 0.00049 0.00025 -3.14107 3.12999 -0.01013 -0.00016 -3.14028 -3.13014 0.01055 0.00018 3.14087 -0.00060 -3.14149 3.14092 0.00003 -0.00002 3.14141 -3.14154 -0.00011 0.00004 3.14092 -3.13963 0.00125 -0.00037 3.14146 3.13949 -0.00187 -0.00075 -3.14031 3.13938 -0.00017 0.00032 -3.14116 -3.14157 0.00014 0.00073 3.14154 -3.13995 0.00086 0.00161 -3.13887 3.14123 0.00075 3.13851 -0.00221 -0.00106 3.14141 -0.00016 3.14154 3.14116 -0.00033 -0.00162 3.14075 3.13882 -0.00200 0.00019 3.14126 -3.14024 0.00082 0.00011 3.14154 -3.14132 0.00011 0.00047 -3.14124 -3.14136 0.00012 -0.00003 -3.14146 3.14146 0.00003 0.00041 -3.14087 3.14112 -0.00017 -0.00085 3.14098 3.14127 -0.00008 0.00056 -3.14128 -3.14134 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000048 0.004946 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.047941e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 26 27 27 28 2 4 7 3 10 6 8 5 12 8 14 9 17 13 15 29 11 19 11 30 31 21 33 16 32 22 35 20 34 18 25 23 36 20 26 24 37 38 22 39 40 24 41 42 27 43 28 44 28 45 46 1.4242 1.4321 1.5036 1.459 1.4522 1.4738 1.4084 1.4541 1.4405 1.42 1.4385 1.4401 1.4271 1.4004 1.4383 1.095 1.4492 1.4271 1.3778 1.0941 1.0967 1.3936 1.0946 1.434 1.097 1.3927 1.0967 1.3955 1.0957 1.4493 1.4347 1.404 1.0941 1.4342 1.4341 1.4015 1.0967 1.0968 1.4354 1.0957 1.0956 1.4222 1.0956 1.0954 1.3968 1.0967 1.3968 1.0968 1.4322 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 4 1 1 3 2 2 6 1 1 5 4 4 8 3 3 9 1 1 13 3 3 5 6 6 11 2 2 11 9 9 10 4 4 21 7 7 16 5 5 22 7 7 20 13 13 18 6 6 23 16 16 20 9 9 24 15 15 18 12 12 22 14 14 21 17 17 24 19 19 23 16 16 27 18 18 28 25 25 28 26 26 27 1 1 1 2 2 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 7 7 3 10 10 6 8 8 5 12 12 8 14 14 9 17 17 13 15 15 5 29 29 11 19 19 11 30 30 10 31 31 21 33 33 16 32 32 22 35 35 20 34 34 18 25 25 23 36 36 20 26 26 24 37 37 18 38 38 22 39 39 21 40 40 24 41 41 23 42 42 27 43 43 28 44 44 28 45 45 27 46 46 120.3776 120.2589 119.3606 120.4582 120.7035 118.8383 119.307 118.3905 122.3025 119.0487 122.5589 118.3924 119.5876 119.1578 121.2547 119.3039 122.8546 117.8415 121.316 119.7887 118.892 122.1373 120.4387 117.424 119.5956 119.9468 120.4576 121.4814 118.25 120.2685 121.4737 118.189 120.3373 120.9643 118.8428 120.1928 121.5319 119.5404 118.9276 120.9425 118.6148 120.4427 120.9689 118.665 120.3661 119.1118 121.9717 118.9164 121.5039 120.0991 118.397 118.5831 119.1001 122.3168 120.984 118.714 120.302 120.9121 120.1219 118.9659 120.537 120.0387 119.4243 120.0061 120.3971 119.5968 120.3274 119.792 119.8806 119.3964 120.4747 120.1288 120.7358 118.909 120.3552 120.7059 118.9148 120.3794 120.3135 120.1807 119.5058 120.2284 120.2406 119.531 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 4 4 7 7 2 2 7 7 2 2 4 4 1 1 10 10 1 1 3 3 2 2 8 8 2 2 6 6 1 1 12 12 1 1 5 5 4 4 14 14 4 4 8 8 3 3 17 17 3 3 9 9 1 1 15 15 1 1 13 13 6 6 19 19 6 6 11 11 2 2 30 30 4 4 33 33 7 7 32 32 5 5 35 35 7 7 34 34 13 13 25 25 13 13 18 18 6 6 36 36 16 16 26 26 16 16 20 20 9 9 37 37 12 12 39 39 17 17 41 41 16 16 43 43 18 18 44 44 25 25 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 2 2 2 2 4 4 4 4 7 7 7 7 3 3 3 3 10 10 10 10 6 6 6 6 8 8 8 8 5 5 5 5 12 12 12 12 8 8 8 8 14 14 14 14 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 11 11 11 11 19 19 19 19 11 11 11 11 21 21 21 21 16 16 16 16 22 22 22 22 20 20 20 20 18 18 18 18 25 25 25 25 23 23 23 23 20 20 20 20 26 26 26 26 24 24 24 24 22 22 22 22 24 24 24 24 27 27 27 27 28 28 28 28 28 28 28 3 10 3 10 5 12 5 12 13 15 13 15 6 8 6 8 11 30 11 30 9 17 9 17 5 29 5 29 8 14 8 14 21 33 21 33 3 29 3 29 22 35 22 35 11 19 11 19 23 36 23 36 16 32 16 32 20 34 20 34 10 31 10 31 24 37 24 37 9 31 9 31 22 39 22 39 18 25 18 25 21 40 21 40 18 38 18 38 20 26 20 26 27 43 27 43 24 41 24 41 15 38 15 38 28 44 28 44 23 42 23 42 14 40 14 40 19 42 19 42 28 45 28 45 27 46 27 46 26 46 26 0.1356 -179.8335 179.5168 -0.4522 -0.1112 179.8537 -179.4979 0.4669 90.4535 -90.2095 -90.159 89.1779 179.9316 -0.0705 -0.0987 179.8992 -179.9717 -0.0783 0.0587 179.9522 0.0784 -179.9235 -179.9194 0.0786 -0.0179 179.9942 179.9799 -0.008 0.0238 -179.9691 -179.9425 0.0645 -179.9859 0.1104 -0.0208 -179.9245 0.0408 -179.971 -179.9663 0.0219 -0.0659 179.9528 179.9413 -0.0401 -0.0166 179.9927 179.9853 -0.0055 -179.9883 0.0253 0.0098 -179.9765 179.3171 -0.5914 -0.0256 -179.9342 -179.3229 0.6181 0.0301 179.9711 -0.0255 -179.9877 179.9652 0.003 -0.002 179.9861 -179.9927 -0.0046 0.0041 179.9655 -179.8872 0.0742 -0.0236 179.9854 179.8788 -0.1122 -0.0421 -179.9164 179.867 -0.0073 0.0218 -179.9753 -179.9972 0.0057 0.0349 179.9901 -179.9051 0.0501 0.1044 -179.8376 179.9826 0.0407 179.8138 -0.1332 -0.0607 179.9922 -0.0066 179.9957 179.98 -0.0177 -0.1018 179.9424 179.8382 -0.1176 0.0138 179.986 -179.926 0.0463 0.0055 179.9961 -179.9824 0.0082 0.0237 -179.9792 -179.9852 0.0119 -0.0012 -179.9919 179.9965 0.0058 0.0263 -179.9585 179.9725 -0.0123 -0.0492 179.9679 179.979 -0.004 0.0294 -179.9875 -179.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.29959999999977 AuxInfo=1/0/N:28,27,24,22,23,21,26,19,25,14,17,12,20,15,11,10,13,8,18,9,16,5,7,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3;s1;s3s5;s6;s2;s9s10;s4;s7;s5;s7;s13;s6;s16;s9;s15s18;s12;s14s21;s17;s19s23;s16;s18;s25;s26s27;s8;s10;s11;s13;s12;s15;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.397905 0.000000 2.454923 1.437830 0.000000 1.422566 2.452226 2.843290 0.000000 2.452777 2.828970 2.445251 1.423934 0.000000 3.785973 2.504615 1.467052 4.310100 3.797407 0.000000 1.484201 2.499947 3.819713 2.503828 3.806360 5.004111 0.000000 2.813439 2.439216 1.389888 2.453300 1.413831 2.494904 4.297615 0.000000 4.264960 2.867063 2.491213 5.143407 4.936348 1.414213 5.171605 3.769253 0.000000 2.488362 1.456648 2.491096 3.794127 4.285323 2.853119 2.903511 3.759922 2.443548 0.000000 3.722494 2.451544 2.859142 4.903644 5.108550 2.479095 4.254247 4.248586 1.453618 1.350890 0.000000 2.507868 3.781846 4.282244 1.439583 2.462345 5.749239 2.912586 3.758219 6.557139 4.996220 6.204918 0.000000 2.489728 3.354404 4.651313 3.352835 4.635043 5.754548 1.376058 5.144257 5.813288 3.529059 4.804679 3.531708 0.000000 3.766146 4.268425 3.762772 2.469757 1.439529 4.979921 4.973448 2.485275 6.230298 5.724843 6.519609 2.815519 5.720430 0.000000 2.507835 3.362078 4.648868 3.360107 4.632292 5.749457 1.431342 5.138528 5.811291 3.540850 4.809676 3.542731 2.435892 5.714678 0.000000 3.804700 4.642456 6.003912 4.634547 5.982758 7.042744 2.434300 6.541111 6.943607 4.558534 5.774758 4.552610 1.430063 7.002048 2.821673 0.000000 4.970924 3.811117 2.517393 5.209744 4.353933 1.415514 6.294153 2.940107 2.433763 4.267762 3.766131 6.611361 7.049651 5.243151 7.040568 8.380250 0.000000 4.304253 5.153913 6.558194 5.143697 6.534930 7.586070 2.820460 7.117262 7.428313 4.985096 6.191799 4.975867 2.459135 7.542283 2.434836 1.419154 8.949844 0.000000 5.679730 4.281866 3.788739 6.530400 6.212465 2.448877 6.547345 4.943051 1.414890 3.725684 2.490055 7.953682 7.134557 7.428317 7.130537 8.204042 2.798282 8.672713 0.000000 3.769602 4.600320 5.950720 4.592306 5.929488 6.988692 2.429466 6.483361 6.897620 4.528280 5.740782 4.522015 2.816827 6.947672 1.370643 2.458265 8.320540 1.431893 8.157980 0.000000 3.749554 4.892466 5.094521 2.440279 2.822122 6.532602 4.279370 4.235918 7.515517 6.210896 7.343922 1.366785 4.825691 2.427860 4.829539 5.789505 7.176018 6.203861 8.871020 5.754734 0.000000 4.252579 5.093196 4.882664 2.830353 2.437591 6.204095 5.156487 3.729635 7.373855 6.524031 7.482415 2.430091 5.796301 1.366555 5.793248 6.922706 6.577208 7.405332 8.637328 6.875932 1.432111 0.000000 6.202980 4.941410 3.786721 6.559023 5.739889 2.436984 7.440313 4.326066 2.805321 5.090461 4.258938 7.973737 8.147859 6.603556 8.137981 9.424894 1.386176 9.980358 2.419634 9.365825 8.561885 7.947520 0.000000 6.503702 5.133513 4.288297 7.130702 6.545985 2.821353 7.551108 5.165057 2.430369 4.873284 3.759510 8.570113 8.186558 7.587077 8.178897 9.348084 2.422997 9.857977 1.385771 9.295112 9.328596 8.886098 1.408669 0.000000 4.986623 5.746756 7.050997 5.737620 7.029271 8.023502 3.748962 7.581380 7.866839 5.585705 6.693476 5.577708 2.496917 7.982121 4.253173 1.431705 9.336191 2.458492 9.057560 3.764751 6.705384 7.845705 10.333639 10.209553 0.000000 5.735239 6.553926 7.969680 6.541097 7.944102 8.951476 4.251314 8.548287 8.700157 6.266297 7.395397 6.253161 3.764398 8.904299 3.748180 2.458539 10.330954 1.431035 9.885102 2.499699 7.403370 8.675223 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8.674218 8.062169 0.000000 6.593004 5.193815 4.341302 7.227570 6.634925 2.867878 7.643127 5.248921 2.461745 4.927625 3.784073 8.667846 8.295649 7.678868 8.288442 9.462295 2.451627 9.991994 1.401494 9.424662 9.443896 9.004257 1.422230 0.000000 5.040294 5.819401 7.144979 5.799884 7.119277 8.120740 3.791125 7.670697 7.950651 5.647821 6.774015 5.645099 2.508633 8.070953 4.279923 1.434690 9.451469 2.483872 9.146756 3.785542 6.795693 7.939066 10.455132 10.322905 0.000000 5.809553 6.651019 8.088331 6.621002 8.054008 9.074651 4.306145 8.659832 8.809278 6.355447 7.503217 6.335039 3.790805 9.010779 3.783860 2.485730 10.471369 1.434122 9.999145 2.512483 7.506098 8.782163 11.466689 11.257468 2.840487 0.000000 6.291440 7.077565 8.446995 7.052074 8.416534 9.396615 4.934654 8.998759 9.137877 6.797213 7.882177 6.783843 3.781254 9.339430 5.122284 2.461284 10.754550 2.850179 10.290591 4.283910 7.892597 9.118612 11.726512 11.519886 1.396836 2.452907 0.000000 6.618037 7.438429 8.866121 7.408234 8.831667 9.827464 5.143927 9.441015 9.527272 7.105932 8.209075 7.084802 4.286682 9.763628 4.922119 2.852974 11.221369 2.460401 10.683564 3.783428 8.211097 9.500779 12.194547 11.953738 2.453974 1.396811 1.432239 0.000000 3.945217 3.467135 2.178336 3.461690 2.155854 2.767205 5.448711 1.094970 4.194948 4.679363 4.954496 4.640536 6.297048 2.683089 6.282291 7.709316 2.678957 8.320076 5.165125 7.660284 4.877309 4.071043 4.028327 5.109970 8.717209 9.754051 10.058962 10.528569 0.000000 2.709802 2.193153 3.489265 4.137005 4.935184 3.974981 2.520446 4.651935 3.459950 1.094126 2.148334 5.124455 2.988519 6.351161 3.015626 3.791000 5.400407 4.144970 4.643584 3.789134 6.461159 6.993378 6.206644 5.895793 4.824607 5.364231 5.875836 6.107874 5.623267 0.000000 4.649324 3.465605 3.973829 5.922115 6.223177 3.478127 4.929187 5.381436 2.191896 2.151166 1.096653 7.167199 5.356611 7.641817 5.366823 6.139851 4.645555 6.501229 2.703559 6.126515 8.382930 8.595593 4.895844 4.101441 6.963921 7.578911 7.951883 8.231215 6.035002 2.483254 0.000000 2.742666 3.464750 4.608476 3.463534 4.595234 5.670700 2.163116 5.041891 5.785081 3.715990 4.902765 3.739984 1.096955 5.637607 3.442259 2.186611 6.911992 3.476139 7.081133 3.930051 4.945576 5.786465 8.007758 8.087542 2.736322 4.668637 4.126975 4.924619 6.050482 3.339331 5.440492 0.000000 2.750449 4.166933 4.974684 2.189621 3.476219 6.425058 2.570421 4.667541 7.055569 5.148677 6.476954 1.094614 3.027993 3.934530 3.041860 3.807070 7.453203 4.146352 8.482339 3.795011 2.162068 3.451062 8.795690 9.259335 4.833510 5.351204 5.870203 6.092868 5.602509 5.018437 7.282099 3.383759 0.000000 2.732525 3.442419 4.564977 3.431513 4.543916 5.627924 2.186532 4.987330 5.755862 3.713383 4.891836 3.718873 3.428823 5.581498 1.095666 3.940989 6.860740 3.456784 7.051570 2.166504 4.912542 5.737684 7.958697 8.047959 5.375544 4.675593 6.194443 5.901793 5.989761 3.364840 5.440732 4.336700 3.389660 0.000000 4.670890 4.924694 4.117771 3.482096 2.187021 5.111542 5.998964 2.712133 6.486612 6.351681 6.987478 3.936629 6.779558 1.096718 6.762443 8.106572 5.104688 8.686970 7.566801 8.057070 3.449374 2.165679 6.414777 7.546301 9.070527 10.066644 10.364462 10.818676 2.439316 7.073138 8.083379 6.552840 5.031239 6.490782 0.000000 5.214476 4.236302 2.790577 5.155977 4.045362 2.190832 6.653383 2.689148 3.455735 4.977653 4.681003 6.473056 7.461970 4.679195 7.448456 8.850354 1.094145 9.462978 3.912880 8.802403 6.849450 6.069969 2.151627 3.432091 9.818072 10.878670 11.153181 11.639367 2.001619 6.058280 5.617994 7.181138 7.345374 7.123905 4.293631 0.000000 6.329797 4.931664 4.690825 7.333778 7.166273 3.467967 7.001306 5.960177 2.177884 4.078191 2.703938 8.726942 7.516092 8.442478 7.516545 8.456603 3.915694 8.890456 1.096655 8.431179 9.753475 9.629501 3.437486 2.172050 9.247092 10.012080 10.301233 10.656344 6.205704 4.772027 2.446229 7.428129 9.078672 7.407798 8.579234 5.009528 0.000000 4.709126 5.496105 6.818140 5.470908 6.787439 7.808242 3.460504 7.336722 7.662682 5.356038 6.502035 5.341690 3.929846 7.749135 2.164810 3.471523 9.137057 2.187043 8.875430 1.096757 6.508373 7.636758 10.153157 10.040831 4.666448 2.743618 4.926147 4.133739 8.384415 4.555484 6.726081 5.026800 4.552302 2.499771 8.746827 9.495581 8.999986 0.000000 4.677107 5.924382 6.226459 3.459516 3.945793 7.679523 4.976601 5.365805 8.640212 7.174896 8.385446 2.161334 5.404880 3.434675 5.399788 6.176266 8.366425 6.524645 10.022341 6.149470 1.095710 2.192302 9.769922 10.531446 6.997264 7.589977 7.972124 8.241317 5.953235 7.272662 9.319883 5.494128 2.492566 5.468896 4.346552 7.934363 10.788115 6.740298 0.000000 5.391250 6.215248 5.912850 3.959457 3.459037 7.177067 6.286384 4.652447 8.422154 7.648773 8.595430 3.441176 6.904116 2.164230 6.889167 7.988267 7.440876 8.471343 9.656864 7.945745 2.194057 1.095559 8.802393 9.832333 8.858194 9.696043 10.004191 10.388916 4.774067 8.088203 9.651966 6.781288 4.346090 6.730280 2.502714 6.730201 10.589774 8.566615 2.514758 0.000000 7.210563 5.976945 4.713584 7.433180 6.456347 3.457802 8.514425 5.054011 3.929957 6.212873 5.379178 8.813653 9.252157 7.147506 9.239196 10.563228 2.167999 11.155795 3.430407 10.517006 9.289555 8.538635 1.095639 2.185357 11.463511 12.513860 12.754315 13.243372 4.469759 7.285911 5.974088 8.958658 9.606915 8.905154 6.712404 2.468745 4.343995 11.158910 10.379940 9.179621 0.000000 7.668393 6.260561 5.436690 8.322762 7.716478 3.963247 8.677450 6.321616 3.455955 5.896389 4.667722 9.763089 9.298438 8.728309 9.291141 10.424926 3.442402 10.942037 2.172837 10.388058 10.533276 10.067018 2.187824 1.095389 11.247255 12.170732 12.414321 12.846616 6.121100 6.811678 4.798123 9.082716 10.347657 9.044180 8.544416 4.330308 2.510357 10.975443 11.622140 10.872708 2.517898 0.000000 5.146637 5.845186 7.057209 5.831355 7.036261 7.994635 4.131756 7.543398 7.871444 5.738052 6.795110 5.742870 2.736166 7.952410 4.916401 2.186829 9.261913 3.474522 9.036824 4.662360 6.823595 7.866736 10.249155 10.152568 1.096667 3.937154 2.168435 3.451714 8.537738 5.046094 7.024989 2.504966 5.063012 5.993270 8.900056 9.602902 9.171912 5.620365 7.065901 8.761494 11.224227 11.065692 0.000000 6.423943 7.247784 8.674876 7.215709 8.638739 9.641734 4.945000 9.247207 9.351099 6.925609 8.037886 6.900597 4.668506 9.574683 4.131941 3.475936 11.034913 2.186500 10.514951 2.742731 8.034658 9.319590 12.013248 11.780993 3.937297 1.096812 3.451247 2.168791 10.335026 5.932569 8.073713 5.623808 5.913542 4.841462 10.628962 11.449577 10.498224 2.516264 8.077125 10.212670 13.060902 12.678655 5.033963 0.000000 7.202618 7.951426 9.282294 7.926271 9.252209 10.195111 5.910977 9.826012 9.914233 7.651194 8.675152 7.637274 4.671003 10.138730 6.193130 3.455501 11.529868 3.945693 11.021796 5.379495 8.684282 9.895491 12.472007 12.243272 2.165684 3.438482 1.095593 2.190271 10.863343 6.753202 8.702809 4.833531 6.745835 7.272479 11.146748 11.931467 11.001196 6.004192 8.721396 10.746101 13.489564 13.111205 2.501832 4.348182 0.000000 7.698709 8.509394 9.944061 8.476796 9.907495 10.884080 6.215892 10.528529 10.537350 8.128109 9.191357 8.102247 5.382283 10.816791 5.901473 3.948511 12.285189 3.455122 11.658981 4.675150 9.187500 10.507039 13.235641 12.952009 3.439448 2.166326 2.190569 1.095624 11.617428 7.104977 9.146828 6.002039 7.083549 6.832187 11.879449 12.719692 11.579087 4.843417 9.149627 11.368202 14.292033 13.822128 4.348347 2.503286 2.511858 0.000000 0.2751355 0.1119592 0.0851712 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= 300 300 300 300 300 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 17317 LenP2D= 53922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.25D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 299 299 299 299 299 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1076.01999644547 -1076.14141250129 -0.121416055828 -1076.33493450274 -0.193522001446 -1076.32479095115 0.010143551589 -1076.35099171666 -0.026200765513 -1076.35235762635 -0.001365909685 -1076.35246657133 -0.000108944984 -1076.35248969006 -0.000023118733 -1076.35247251113 0.000017178935 -1076.35251337879 -0.000040867656 -1076.35250654987 0.000006828919 -1076.35251444861 -0.000007898744 -1076.35251470662 -0.000000258006 -1076.35251471042 -0.000000003800 -1076.35251471075 -0.000000000335 -1076.35251471085 -0.000000000095 -1076.35251471082 0.000000000022 -1076.35251471 17 1.071859515593e+03 -6.989470031909e+03 2.595811686740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49563932e-01 -4.36816476e-02 -9.59854914e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 6 6 6 6 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 -0.008722842 0.006630060 0.000768198 0.003950104 -0.013499315 -0.000712507 0.008276462 -0.008532492 0.000043968 -0.012727985 -0.001446493 -0.001338745 0.014896953 0.010351054 0.001969030 -0.002201120 0.012623940 0.000739098 0.010364607 0.003565119 -0.009474724 0.002226953 0.009362936 0.000883421 -0.009845085 -0.011603380 -0.001700034 -0.020240483 0.015865634 -0.000792935 0.020466851 -0.011215128 0.001004872 -0.004842203 -0.020087856 -0.001964940 -0.011606371 -0.004687069 0.007762173 0.013332717 -0.013998428 0.000236881 0.012317250 0.004772123 0.001326117 0.005340826 0.001438347 0.016320107 -0.003209153 0.008406715 0.000325741 -0.006468294 -0.001878413 -0.015791832 -0.004230387 -0.005472801 -0.000792693 -0.015982145 -0.006005643 -0.002503461 0.001840954 0.018534634 0.001480198 -0.013188901 0.013743348 -0.000166559 0.010678457 0.001435940 0.001068359 0.010194408 -0.005780590 0.000494701 0.014811379 0.005609272 0.001467660 0.009280151 0.004043815 -0.012185017 -0.015566471 -0.006039702 0.001294068 -0.011762345 -0.004890421 0.010734731 0.000075589 0.002816978 0.000209121 -0.000837419 -0.001214549 -0.000092416 -0.001397984 -0.004283601 -0.000430368 0.002284777 0.000742063 0.003575110 -0.002206090 -0.000190541 -0.000142794 0.001897033 0.000850007 -0.002940400 0.004730154 0.002166545 0.000580381 0.002755531 0.000649971 0.000293540 -0.001453843 -0.004719224 -0.000465881 -0.001730608 -0.000520649 -0.004556797 -0.004326992 0.002008813 -0.000270453 0.001874801 0.004479408 0.000479814 0.004266459 0.001944705 0.000522265 0.003433467 -0.003286388 0.000073462 0.001610661 0.000444237 0.004751148 -0.002105282 -0.000635639 -0.004747762 -0.001951139 -0.000900973 0.004164570 -0.004303399 -0.001596366 -0.001498419 0.020466851 0.007350229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1076.36176991797 -1076.36175444248 0.000015475487 -1076.36175274448 0.000001698003 -1076.36175229089 0.000000453584 -1076.36174331736 0.000008973536 -1076.36173535257 0.000007964785 -1076.36179959921 -0.000064246634 -1076.36181780689 -0.000018207679 -1076.36181776387 0.000000043016 -1076.36181781439 -0.000000050521 -1076.36181781646 -0.000000002070 -1076.36181781750 -0.000000001040 -1076.36181781760 -0.000000000100 -1076.36181781771 -0.000000000108 -1076.36181782 14 1.070650553535e+03 -6.939218524164e+03 2.571382827597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.134282 0.136096 0.137775 0.143215 0.147290 0.155309 0.159896 0.164114 0.172460 0.184561 0.192332 0.197670 0.207322 0.207843 0.213800 0.217669 0.218776 0.219915 0.227115 0.231669 0.239882 0.242885 0.244907 0.248073 0.251867 0.256951 0.260920 0.266841 0.270961 0.273762 0.277224 0.280065 0.284044 0.290355 0.299518 0.304040 0.312549 0.316186 0.321713 0.323793 0.327403 0.329543 0.334651 0.338483 0.339855 0.341574 0.351558 0.352547 0.354254 0.359774 0.361068 0.363634 0.367103 0.370905 0.373581 0.374689 0.379070 0.380821 0.384099 0.388090 0.389006 0.393938 0.394950 0.397833 0.398862 0.400508 0.407652 0.409698 0.411232 0.419870 0.420746 0.422820 0.424480 0.433830 0.435496 0.440021 0.453937 0.456914 0.461393 0.466588 0.476224 0.480029 0.492913 0.497973 0.512031 0.517089 0.518923 0.527627 0.531548 0.538570 0.549605 0.552377 0.560509 0.570283 0.572432 0.583954 0.586458 0.594542 0.597948 0.605375 0.610280 0.621792 0.628425 0.634439 0.636871 0.644419 0.646972 0.651860 0.665743 0.673076 0.681418 0.693507 0.705133 0.719022 0.738987 0.745965 0.761835 0.766373 0.774133 0.799820 0.816101 0.832882 0.840890 0.864216 0.891562 0.896140 0.911740 0.915130 0.926191 0.936115 0.941971 0.954264 0.963244 0.967257 0.979448 0.990267 0.994236 0.996021 1.010658 1.015760 1.019786 1.029164 1.041273 1.052790 1.071218 1.096829 1.123319 1.133231 1.150806 1.162548 1.164472 1.194524 1.202563 1.206621 1.210453 1.227834 1.240612 1.254004 1.268002 1.277007 1.286620 1.295748 1.325786 1.332229 1.338662 1.393870 1.425695 1.442659 1.478107 1.487287 1.507394 1.523039 22.247801 22.381072 22.437548 22.480727 22.496919 22.535398 22.566160 22.570100 22.575630 22.579405 22.598828 22.616584 22.647655 22.667367 22.681694 22.690493 22.692462 22.701467 22.717932 22.742298 22.755590 22.765781 22.771760 22.780908 22.792068 22.798407 22.814008 22.845321 15.952922 15.953364 15.953842 15.953350 15.953100 15.953049 15.952450 15.952612 15.952764 15.953201 15.955644 15.954000 15.955492 15.954757 15.954423 15.954678 15.953025 15.955176 15.955476 15.955208 15.954175 15.954341 15.955525 15.954300 15.952035 15.953516 15.953754 15.953161 1.466563 1.478427 1.485669 1.505291 1.513428 1.542429 1.568431 1.598544 1.608787 1.628889 1.666107 1.645748 1.665765 1.667293 1.527645 1.465412 1.536407 1.499338 1.490167 1.323426 1.501008 1.464648 1.487832 1.194711 1.128564 1.118404 1.370328 1.415160 1.296980 1.279876 1.341774 1.371973 1.257687 1.314709 1.356659 1.283212 1.322701 1.342275 1.256457 1.359641 1.370378 1.001208 1.397583 0.990215 1.346449 0.988731 1.331914 1.344961 1.426328 1.442048 1.125604 1.404182 1.339925 1.356280 1.321130 1.547824 1.055899 1.102749 1.137803 1.130423 1.166154 1.214341 1.221719 1.225164 1.278565 1.393979 1.376869 1.415367 1.463688 1.454672 1.413527 1.413398 1.506919 1.521940 1.624625 1.681471 1.223738 1.112561 1.183030 1.179122 1.254275 1.562919 1.266236 1.272923 1.456290 1.130106 1.142260 1.261399 1.201598 1.175586 1.203416 1.174281 1.330506 1.382059 1.358702 1.459750 1.299319 1.366936 1.490855 1.337894 1.291050 1.217505 1.298210 1.186976 1.138551 1.172910 1.296667 1.197001 1.124003 1.090672 1.268052 1.275252 1.371760 1.299700 1.508510 1.547900 1.326181 1.320662 1.296913 1.700912 1.442616 1.404875 1.628024 1.352367 1.420650 1.939795 1.881571 1.508093 1.818964 1.494021 1.712805 1.771829 1.515992 1.594510 1.512037 1.719414 1.760736 1.657558 1.768158 1.518137 1.669054 1.481151 1.821102 1.903555 1.842288 2.042728 1.547262 2.269982 1.724990 1.770313 1.810675 1.765793 1.725404 1.812943 2.109798 1.881621 1.732365 2.086948 1.929255 1.957543 1.897455 2.053319 2.176708 2.038801 2.107656 1.894343 1.911576 1.755304 2.285242 1.837395 1.635390 2.135201 1.671933 1.973666 2.013983 2.598173 1.690650 1.601851 1.958152 1.807975 2.211246 2.295858 2.584483 2.526143 2.219948 1.979448 1.810254 2.244558 2.335575 2.375664 2.309524 2.218999 2.315835 2.712541 2.189108 2.746569 2.595970 2.724670 2.911248 2.928267 3.137336 3.005926 2.324243 2.228686 2.296511 1.920955 2.258461 2.237860 2.276677 2.383085 2.274588 2.468462 2.664582 2.676658 2.422434 2.658756 2.917255 2.824826 2.947253 2.895458 2.916164 2.991436 2.803079 2.786950 2.942002 2.896979 2.897500 2.953720 2.820285 2.912673 2.912511 3.062783 2.903166 2.749698 2.959719 2.603802 2.689038 2.632933 2.564819 2.962872 3.017098 2.896355 2.809969 2.811072 3.043114 2.784886 2.918781 2.959867 3.080765 2.808821 3.013719 2.870033 3.136151 2.819830 2.880661 2.889419 2.914063 2.871668 2.900123 2.952062 57.411322 57.408402 57.407259 57.407703 57.407688 57.407355 57.400161 57.403061 57.402943 57.402756 57.408738 57.408266 57.411513 57.407007 57.400690 57.407278 57.404291 57.404073 57.408363 57.399103 57.400920 57.387185 57.390580 57.392803 57.382500 57.381936 57.396758 57.389833 1.070650553535D+03 PT3587.900S 2018-02-15T03:51:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C C 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 0.044502 0.239104 0.330826 0.163165 0.497829 0.100927 0.233001 -0.819851 0.432083 -0.413007 -0.511554 -0.358207 -0.568931 -0.483589 -0.381071 0.372673 -0.338525 0.350136 -0.451577 -0.415642 -0.269774 -0.249706 -0.275323 -0.250914 -0.428747 -0.408705 -0.247904 -0.247220 0.231486 0.261138 0.237171 0.264807 0.261854 0.258749 0.252016 0.221721 0.245513 0.240980 0.232624 0.232433 0.231726 0.232045 0.245728 0.241695 0.232267 0.232049 0.00000 -9.91914 -9.91815 -9.91777 -9.91736 -9.91630 -9.91033 -9.91018 -9.91007 -9.90938 -9.90922 -9.90898 -9.90823 -9.90795 -9.90740 -9.90733 -9.90673 -9.90650 -9.90636 -9.90624 -9.90550 -9.90509 -9.90317 -9.90256 -0.80942 -0.79720 -0.78569 -0.75968 -0.74892 -0.72478 -0.71649 -0.70169 -0.69037 -0.67625 -0.67223 -0.65545 -0.65356 -0.63435 -0.58674 -0.57094 -0.56813 -0.55976 -0.54921 -0.54098 -0.53663 -0.51995 -0.49560 -0.47176 -0.46349 -0.46314 -0.45520 -0.44863 -0.43858 -0.42541 -0.41351 -0.40421 -0.40155 -0.39565 -0.38633 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0.40970 0.41123 0.41987 0.42075 0.42282 0.42448 0.43383 0.43550 0.44002 0.45394 0.45691 0.46139 0.46659 0.47622 0.48003 0.49291 0.49797 0.51203 0.51709 0.51892 0.52763 0.53155 0.53857 0.54961 0.55238 0.56051 0.57028 0.57243 0.58395 0.58646 0.59454 0.59795 0.60538 0.61028 0.62179 0.62843 0.63444 0.63687 0.64442 0.64697 0.65186 0.66574 0.67308 0.68142 0.69351 0.70513 0.71902 0.73899 0.74597 0.76183 0.76637 0.77413 0.79982 0.81610 0.83288 0.84089 0.86422 0.89156 0.89614 0.91174 0.91513 0.92619 0.93611 0.94197 0.95426 0.96324 0.96726 0.97945 0.99027 0.99424 0.99602 1.01066 1.01576 1.01979 1.02916 1.04127 1.05279 1.07122 1.09683 1.12332 1.13323 1.15081 1.16255 1.16447 1.19452 1.20256 1.20662 1.21045 1.22783 1.24061 1.25400 1.26800 1.27701 1.28662 1.29575 1.32579 1.33223 1.33866 1.39387 1.42569 1.44266 1.47811 1.48729 1.50739 1.52304 22.24780 22.38107 22.43755 22.48073 22.49692 22.53540 22.56616 22.57010 22.57563 22.57940 22.59883 22.61658 22.64766 22.66737 22.68169 22.69049 22.69246 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.17432 0.81364 0.74554 0.47454 0.90154 0.91771 0.78237 -0.11408 0.04651 0.23865 1.17434 0.81371 0.74805 0.50802 0.91027 0.91850 0.77614 -0.26382 -0.05969 0.22302 1.17432 0.81368 0.74662 0.48108 0.90513 0.92545 0.77641 -0.24225 -0.10371 0.21413 1.17434 0.81370 0.74961 0.50192 0.91224 0.91888 0.77616 -0.19562 -0.06597 0.22108 1.17434 0.81373 0.75138 0.44931 0.91563 0.92468 0.77061 -0.39074 -0.10761 0.19928 1.17434 0.81372 0.74858 0.49536 0.91532 0.91159 0.77702 -0.07999 -0.09505 0.21469 1.17434 0.81378 0.74612 0.49911 0.89034 0.79161 0.91784 -0.09152 0.21382 -0.18120 1.17431 0.81380 0.74298 0.63679 0.93361 0.92622 0.76971 0.20238 0.34831 0.25004 1.17435 0.81378 0.75406 0.46261 0.92164 0.91627 0.77020 -0.07524 -0.36732 0.20077 1.17436 0.81389 0.75013 0.58078 0.95541 0.90886 0.75564 0.17458 0.08041 0.23574 1.17437 0.81394 0.74922 0.57256 0.91499 0.94224 0.75918 0.12174 0.20471 0.25654 1.17437 0.81392 0.75302 0.56425 0.93664 0.92400 0.75459 0.18229 0.03207 0.23672 1.17436 0.81383 0.74752 0.59276 0.89455 0.78213 0.93976 0.12616 0.22511 0.26426 1.17437 0.81397 0.75157 0.56516 0.94146 0.91174 0.76106 0.20976 0.09986 0.25270 1.17439 0.81395 0.75027 0.56043 0.90851 0.77999 0.92046 0.10106 0.22334 0.14925 1.17436 0.81381 0.75461 0.44294 0.90349 0.78840 0.91401 -0.06672 0.16975 -0.27319 1.17436 0.81398 0.75060 0.54658 0.91412 0.94201 0.76273 0.02458 0.17212 0.24554 1.17436 0.81383 0.75500 0.45725 0.90392 0.78929 0.91305 -0.07510 0.17002 -0.26716 1.17438 0.81397 0.75184 0.56100 0.92036 0.93393 0.75968 0.09730 0.17955 0.25219 1.17438 0.81398 0.75121 0.56041 0.90530 0.77832 0.92924 0.13519 0.23190 0.13600 1.17441 0.81410 0.75348 0.54013 0.92004 0.93096 0.75422 0.07285 0.05071 0.24947 1.17441 0.81412 0.75309 0.54062 0.90998 0.94037 0.75488 -0.03282 0.15018 0.24482 1.17441 0.81409 0.75285 0.53739 0.93655 0.91257 0.75633 0.14222 -0.01056 0.24664 1.17441 0.81413 0.75358 0.54015 0.93158 0.92009 0.75542 0.07683 0.04379 0.24197 1.17438 0.81401 0.75300 0.55173 0.90465 0.77832 0.92921 0.11733 0.22968 0.17598 1.17438 0.81401 0.75290 0.54740 0.89412 0.77760 0.94049 0.09431 0.22806 0.18549 1.17441 0.81414 0.75426 0.53215 0.90521 0.77560 0.92316 0.06844 0.22440 0.07318 1.17441 0.81414 0.75413 0.53534 0.91696 0.77729 0.90989 0.16117 0.23416 -0.03371 0.51876 0.24912 0.51459 0.22552 0.51572 0.25094 0.51437 0.22681 0.51455 0.22613 0.51486 0.23257 0.51680 0.23602 0.51984 0.25831 0.51641 0.24219 0.51534 0.24761 0.51599 0.25592 0.51615 0.25509 0.51616 0.25660 0.51608 0.25470 0.51590 0.24200 0.51574 0.24625 0.51595 0.25540 0.51596 0.25570 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 C C C C 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 0.019270 0.251440 0.309142 0.193671 0.499407 0.124439 0.225770 -0.798149 0.428881 -0.429789 -0.509492 -0.371886 -0.560458 -0.481633 -0.381667 0.378546 -0.346621 0.365538 -0.444209 -0.415926 -0.260372 -0.249647 -0.262477 -0.251948 -0.428289 -0.408758 -0.244950 -0.243789 0.232113 0.259891 0.233339 0.258818 0.259323 0.252564 0.247177 0.221853 0.241399 0.237053 0.228096 0.228760 0.227242 0.229222 0.242099 0.238012 0.228652 0.228344 0.00000 -1.45649242e-01 -4.12891088e-02 -5.13189338e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3702 -0.1049 -0.0130 0.3850 -137.5148 -148.2123 -160.1688 4.0826 2.2354 1.1524 11.1172 0.4197 -11.5368 4.0826 2.2354 1.1524 20.9860 36.6784 -5.1545 39.4099 -38.0117 8.8693 -52.8693 -11.3110 2.5525 6.8346 -10434.1083 -4127.4106 -701.1424 189.0147 66.6533 -218.8126 39.7846 -19.2707 -21.4648 -2523.9283 -2065.0829 -986.2877 -10.3204 2.9160 55.6196 0 -1076.3618178 7.622E-9 7.109E-5 8.2653374,0.3120218,-8.5773593,3.0353194,1.6619659,0.8567776 C01 [X(C28H18)] -0.1456492 -0.0412891 -0.0051319 @ 0.000208361 -0.000035194 0.000075136 -0.000198629 0.000210743 0.000033602 -0.000096435 0.000185942 -0.000008182 0.000023022 -0.000101051 0.000005203 0.000028408 -0.000077736 -0.000011334 0.000084828 -0.000032935 0.000000934 -0.000132123 -0.000004463 -0.000096640 -0.000023647 -0.000103025 0.000009736 0.000204679 0.000005890 0.000025491 0.000139776 -0.000273769 -0.000025024 -0.000296934 -0.000004524 -0.000032133 -0.000042899 0.000104051 -0.000004343 0.000217279 0.000080095 0.000069437 0.000057905 0.000115472 0.000014709 0.000066977 0.000041741 -0.000003837 -0.000006358 0.000006458 -0.000055479 0.000022671 -0.000013374 0.000000553 -0.000010735 -0.000011450 -0.000030750 -0.000013848 -0.000050823 -0.000003777 0.000012366 0.000001859 -0.000016099 -0.000141825 0.000009039 -0.000015903 0.000073450 0.000000029 0.000013239 0.000075977 0.000013827 0.000001862 -0.000004456 0.000009006 -0.000000208 -0.000107468 -0.000043471 0.000065204 -0.000075049 -0.000032966 0.000011597 -0.000001858 -0.000008988 0.000074428 -0.000048312 -0.000020090 -0.000045539 0.000080075 -0.000055285 -0.000001762 0.000045754 -0.000031629 -0.000001324 -0.000002285 0.000034317 0.000001644 -0.000011577 0.000002259 -0.000070182 0.000000038 0.000031949 0.000000899 -0.000060514 -0.000018814 0.000024338 -0.000048462 0.000030513 -0.000000395 -0.000056759 0.000066343 0.000002730 0.000013257 0.000042541 0.000001027 0.000008786 0.000003938 0.000018755 0.000006593 -0.000060145 0.000002856 0.000050440 -0.000039615 0.000002486 -0.000049829 0.000002199 -0.000003637 -0.000029501 0.000006151 -0.000004971 -0.000025311 -0.000010137 -0.000030524 -0.000009265 -0.000004023 0.000047358 0.000041100 0.000013936 -0.000004736 0.000032337 0.000015207 -0.000036446 336.29959999999977 AuxInfo=1/0/N:28,27,24,22,23,21,26,19,25,14,17,12,20,15,11,10,13,8,18,9,16,5,7,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3;s1;s3s5;s6;s2;s9s10;s4;s7;s5;s7;s13;s6;s16;s9;s15s18;s12;s14s21;s17;s19s23;s16;s18;s25;s26s27;s8;s10;s11;s13;s12;s15;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000253398 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C28H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.29959999999977 0 1 AuxInfo=1/0/N:28,27,24,22,23,21,26,19,25,14,17,12,20,15,11,10,13,8,18,9,16,5,7,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3;s1;s3s5;s6;s2;s9s10;s4;s7;s5;s7;s13;s6;s16;s9;s15s18;s12;s14s21;s17;s19s23;s16;s18;s25;s26s27;s8;s10;s11;s13;s12;s15;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30548.inp" -scrdir="/scratch/" chk=000253398-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 000253398 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 12 12 12 12 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 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000304 0.000072 0.062578 0.016095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.289019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2220.8233840731 316 744 316 93 93 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 0 336.29959999999977 AuxInfo=1/0/N:28,27,24,22,23,21,26,19,25,14,17,12,20,15,11,10,13,8,18,9,16,5,7,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3;s1;s3s5;s6;s2;s9s10;s4;s7;s5;s7;s13;s6;s16;s9;s15s18;s12;s14s21;s17;s19s23;s16;s18;s25;s26s27;s8;s10;s11;s13;s12;s15;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.424220 0.000000 2.502749 1.459003 0.000000 1.432084 2.478328 2.888090 0.000000 2.487468 2.858667 2.475453 1.454100 0.000000 3.839013 2.530969 1.473789 4.361503 3.834579 0.000000 1.503574 2.539153 3.882003 2.534382 3.864223 5.069533 0.000000 2.850646 2.463007 1.408410 2.483937 1.420026 2.524704 4.354190 0.000000 4.316967 2.892846 2.514659 5.200236 4.989778 1.440096 5.227815 3.817921 0.000000 2.499832 1.452153 2.506252 3.810774 4.310615 2.880868 2.923794 3.782768 2.466541 0.000000 3.763212 2.469208 2.877276 4.947355 5.152143 2.497116 4.301197 4.284785 1.449225 1.377850 0.000000 2.519164 3.812816 4.327560 1.440476 2.486236 5.801262 2.946104 3.785108 6.615868 5.018856 6.253923 0.000000 2.531897 3.415419 4.736772 3.406359 4.717589 5.842174 1.400362 5.226051 5.887365 3.569429 4.868329 3.585735 0.000000 3.796694 4.297054 3.790530 2.494352 1.438468 5.015434 5.028688 2.491045 6.284004 5.749062 6.561956 2.839923 5.800694 0.000000 2.545200 3.420737 4.731026 3.405749 4.707297 5.835545 1.438263 5.214810 5.885816 3.582133 4.874957 3.586895 2.444560 5.786383 0.000000 3.857322 4.714613 6.097842 4.695635 6.072192 7.139417 2.473373 6.629850 7.026659 4.617258 5.853077 4.617547 1.433958 7.089210 2.845437 0.000000 5.048377 3.857525 2.547657 5.291849 4.420659 1.427061 6.382036 3.000633 2.455597 4.306359 3.784970 6.693548 7.159307 5.311379 7.148355 8.496023 0.000000 4.375627 5.246739 6.672985 5.221521 6.642521 7.704155 2.872336 7.225809 7.531731 5.065503 6.291069 5.054700 2.485739 7.646299 2.461796 1.449301 9.086627 0.000000 5.743843 4.319837 3.823401 6.601092 6.279466 2.482430 6.612947 5.005758 1.427127 3.761569 2.496742 8.025775 7.216091 7.496802 7.213292 8.292898 2.819100 8.781235 0.000000 3.832274 4.684790 6.057952 4.661574 6.028805 7.099788 2.466082 6.584447 6.994792 4.598655 5.831587 4.590067 2.833096 7.043311 1.395486 2.479137 8.451499 1.434151 8.261335 0.000000 3.787315 4.944331 5.153343 2.466304 2.850153 6.597997 4.339659 4.270143 7.593558 6.256424 7.413506 1.393573 4.905452 2.449346 4.898874 5.877801 7.270745 6.304462 8.962638 5.845264 0.000000 4.295715 5.144868 4.938805 2.864010 2.463519 6.267629 5.220940 3.763017 7.453277 6.569833 7.550369 2.456631 5.882376 1.392691 5.869498 7.014552 6.672595 7.510938 8.731495 6.973071 1.435376 0.000000 6.293213 5.000353 3.833142 6.656210 5.824283 2.470160 7.537582 4.404296 2.834322 5.141468 4.283540 8.071544 8.265091 6.691571 8.254319 9.547247 1.403996 10.123327 2.437968 9.503822 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6.351681 6.987478 3.936628 6.779558 1.096718 6.762443 8.106572 5.104689 8.686970 7.566801 8.057070 3.449374 2.165678 6.414777 7.546301 9.070528 10.066643 10.364462 10.818676 2.439316 7.073137 8.083378 6.552841 5.031239 6.490782 0.000000 5.214476 4.236302 2.790577 5.155977 4.045362 2.190833 6.653383 2.689148 3.455735 4.977654 4.681004 6.473056 7.461970 4.679195 7.448456 8.850354 1.094146 9.462978 3.912880 8.802403 6.849449 6.069969 2.151627 3.432091 9.818073 10.878670 11.153181 11.639367 2.001619 6.058280 5.617994 7.181138 7.345374 7.123905 4.293631 0.000000 6.329797 4.931665 4.690825 7.333778 7.166274 3.467967 7.001306 5.960177 2.177885 4.078191 2.703938 8.726943 7.516093 8.442478 7.516545 8.456604 3.915694 8.890457 1.096656 8.431180 9.753474 9.629501 3.437486 2.172050 9.247093 10.012080 10.301233 10.656343 6.205704 4.772027 2.446229 7.428128 9.078672 7.407799 8.579235 5.009529 0.000000 4.709126 5.496105 6.818140 5.470908 6.787439 7.808242 3.460504 7.336722 7.662683 5.356038 6.502035 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6.456347 3.457803 8.514426 5.054011 3.929957 6.212873 5.379178 8.813653 9.252157 7.147506 9.239196 10.563228 2.168000 11.155795 3.430407 10.517006 9.289555 8.538635 1.095639 2.185357 11.463512 12.513860 12.754316 13.243372 4.469760 7.285911 5.974088 8.958658 9.606915 8.905155 6.712405 2.468746 4.343995 11.158911 10.379940 9.179621 0.000000 7.668392 6.260561 5.436690 8.322762 7.716478 3.963246 8.677450 6.321616 3.455954 5.896389 4.667721 9.763089 9.298438 8.728309 9.291140 10.424925 3.442402 10.942037 2.172837 10.388057 10.533275 10.067018 2.187824 1.095389 11.247255 12.170731 12.414321 12.846615 6.121100 6.811678 4.798122 9.082715 10.347657 9.044181 8.544416 4.330308 2.510356 10.975443 11.622140 10.872708 2.517899 0.000000 5.146637 5.845186 7.057209 5.831355 7.036262 7.994635 4.131755 7.543399 7.871443 5.738052 6.795110 5.742871 2.736166 7.952410 4.916401 2.186828 9.261913 3.474522 9.036823 4.662360 6.823595 7.866737 10.249155 10.152568 1.096667 3.937153 2.168435 3.451713 8.537739 5.046093 7.024989 2.504967 5.063012 5.993270 8.900057 9.602902 9.171912 5.620365 7.065902 8.761494 11.224228 11.065691 0.000000 6.423943 7.247784 8.674875 7.215709 8.638739 9.641733 4.945000 9.247207 9.351098 6.925609 8.037886 6.900597 4.668506 9.574683 4.131941 3.475936 11.034913 2.186499 10.514950 2.742731 8.034657 9.319590 12.013248 11.780992 3.937297 1.096812 3.451246 2.168790 10.335026 5.932569 8.073713 5.623808 5.913541 4.841461 10.628961 11.449577 10.498224 2.516264 8.077124 10.212669 13.060902 12.678654 5.033962 0.000000 7.202618 7.951426 9.282293 7.926271 9.252209 10.195111 5.910976 9.826012 9.914232 7.651194 8.675152 7.637274 4.671002 10.138730 6.193130 3.455500 11.529867 3.945692 11.021796 5.379495 8.684282 9.895491 12.472007 12.243272 2.165684 3.438482 1.095593 2.190271 10.863343 6.753201 8.702809 4.833531 6.745835 7.272478 11.146748 11.931467 11.001196 6.004191 8.721396 10.746101 13.489564 13.111204 2.501832 4.348181 0.000000 7.698709 8.509394 9.944060 8.476796 9.907494 10.884079 6.215891 10.528529 10.537350 8.128109 9.191358 8.102247 5.382282 10.816790 5.901473 3.948510 12.285189 3.455122 11.658980 4.675150 9.187499 10.507039 13.235641 12.952009 3.439447 2.166326 2.190568 1.095624 11.617428 7.104977 9.146828 6.002039 7.083548 6.832186 11.879449 12.719692 11.579087 4.843416 9.149627 11.368201 14.292033 13.822127 4.348346 2.503285 2.511858 0.000000 C28H18 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 0 336.29959999999977 AuxInfo=1/0/N:28,27,24,22,23,21,26,19,25,14,17,12,20,15,11,10,13,8,18,9,16,5,7,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s3;s1;s3s5;s6;s2;s9s10;s4;s7;s5;s7;s13;s6;s16;s9;s15s18;s12;s14s21;s17;s19s23;s16;s18;s25;s26s27;s8;s10;s11;s13;s12;s15;s14;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2751355 0.1119592 0.0851712 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 17317 LenP2D= 53922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.25D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 299 299 299 299 299 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1076.05532237424 -1076.16715887209 -0.111836497842 -1076.33333043836 -0.166171566277 -1076.32344284899 0.009887589371 -1076.35908634686 -0.035643497866 -1076.36161123206 -0.002524885201 -1076.36179919468 -0.000187962622 -1076.36184127157 -0.000042076887 -1076.36178510577 0.000056165793 -1076.36181503169 -0.000029925914 -1076.36180412674 0.000010904952 -1076.36181690472 -0.000012777984 -1076.36181736181 -0.000000457088 -1076.36181737144 -0.000000009632 -1076.36181737190 -0.000000000462 -1076.36181737209 -0.000000000185 -1076.36181737215 -0.000000000058 -1076.36181737 17 1.070650561486e+03 -6.939218662254e+03 2.571382899323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 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= 939523316 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= 2.07D-14 1.00D-09 XBig12= 1.40D+03 1.85D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.13D+02 2.46D+00. 138 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.55D+00 7.43D-02. 138 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 5.41D-04 1.51D-03. 112 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.85D-07 2.74D-05. 17 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 2.45D-11 2.47D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.03D-14 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 684 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 483.068 25.913 368.784 -1.070 -1.333 182.093 926.102 59.798 788.964 4.476 -5.951 378.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9154.100S 2018-02-15T04:30:14.000+01:00 -9.92043 -9.91997 -9.91989 -9.91959 -9.91946 -9.91914 -9.91815 -9.91777 -9.91736 -9.91630 -9.91033 -9.91018 -9.91007 -9.90939 -9.90922 -9.90898 -9.90823 -9.90795 -9.90740 -9.90733 -9.90672 -9.90650 -9.90636 -9.90624 -9.90550 -9.90509 -9.90317 -9.90256 -0.80942 -0.79720 -0.78569 -0.75969 -0.74892 -0.72477 -0.71649 -0.70169 -0.69037 -0.67625 -0.67223 -0.65545 -0.65356 -0.63435 -0.58674 -0.57094 -0.56813 -0.55976 -0.54921 -0.54098 -0.53663 -0.51995 -0.49560 -0.47176 -0.46349 -0.46314 -0.45520 -0.44863 -0.43858 -0.42541 -0.41351 -0.40421 -0.40155 -0.39565 -0.38633 -0.38326 -0.38239 -0.37688 -0.37406 -0.36959 -0.36153 -0.35969 -0.35773 -0.35008 -0.34500 -0.33741 -0.33395 -0.32903 -0.31462 -0.30668 -0.30140 -0.30019 -0.29487 -0.29341 -0.28608 -0.27842 -0.27465 -0.25911 -0.25640 -0.24109 -0.22637 -0.22251 -0.20090 -0.19764 -0.17870 -0.08775 -0.07489 -0.06461 -0.04541 -0.03793 -0.02461 -0.01241 -0.00390 0.02068 0.04326 0.06312 0.08993 0.09533 0.10104 0.10235 0.11278 0.11378 0.11567 0.11722 0.12460 0.12863 0.13017 0.13213 0.13428 0.13610 0.13778 0.14322 0.14729 0.15531 0.15990 0.16411 0.17246 0.18456 0.19233 0.19767 0.20732 0.20784 0.21380 0.21766 0.21878 0.21992 0.22711 0.23167 0.23988 0.24288 0.24491 0.24807 0.25187 0.25696 0.26092 0.26684 0.27097 0.27375 0.27723 0.28007 0.28405 0.29036 0.29952 0.30405 0.31255 0.31618 0.32171 0.32379 0.32740 0.32954 0.33465 0.33849 0.33986 0.34157 0.35156 0.35255 0.35425 0.35977 0.36107 0.36362 0.36710 0.37091 0.37359 0.37469 0.37907 0.38082 0.38410 0.38809 0.38900 0.39393 0.39496 0.39783 0.39886 0.40051 0.40765 0.40970 0.41124 0.41987 0.42075 0.42282 0.42448 0.43383 0.43550 0.44002 0.45394 0.45691 0.46139 0.46659 0.47623 0.48003 0.49291 0.49797 0.51204 0.51708 0.51892 0.52763 0.53155 0.53857 0.54961 0.55238 0.56050 0.57028 0.57243 0.58395 0.58645 0.59454 0.59795 0.60538 0.61028 0.62179 0.62843 0.63444 0.63687 0.64442 0.64697 0.65186 0.66574 0.67307 0.68141 0.69351 0.70514 0.71902 0.73899 0.74596 0.76184 0.76638 0.77413 0.79982 0.81610 0.83288 0.84090 0.86421 0.89156 0.89614 0.91174 0.91513 0.92619 0.93611 0.94197 0.95426 0.96324 0.96726 0.97945 0.99026 0.99424 0.99603 1.01066 1.01576 1.01979 1.02916 1.04128 1.05279 1.07122 1.09683 1.12333 1.13322 1.15081 1.16254 1.16447 1.19453 1.20256 1.20662 1.21045 1.22783 1.24061 1.25400 1.26800 1.27700 1.28662 1.29575 1.32579 1.33223 1.33866 1.39387 1.42570 1.44266 1.47811 1.48729 1.50739 1.52304 22.24780 22.38107 22.43755 22.48073 22.49692 22.53540 22.56616 22.57010 22.57563 22.57940 22.59883 22.61658 22.64766 22.66737 22.68169 22.69049 22.69246 22.70147 22.71793 22.74230 22.75559 22.76578 22.77176 22.78091 22.79207 22.79841 22.81401 22.84532 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 C C C C 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 0.019326 0.251394 0.309125 0.193635 0.499413 0.124448 0.225674 -0.798132 0.428870 -0.429766 -0.509483 -0.371862 -0.560438 -0.481633 -0.381645 0.378552 -0.346633 0.365532 -0.444201 -0.415907 -0.260368 -0.249655 -0.262473 -0.251950 -0.428273 -0.408752 -0.244957 -0.243797 0.232107 0.259895 0.233337 0.258817 0.259325 0.252571 0.247172 0.221850 0.241401 0.237048 0.228096 0.228761 0.227239 0.229225 0.242096 0.238010 0.228657 0.228351 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.019326 0.251394 0.309125 0.193635 0.499413 0.124448 0.225674 -0.566025 0.428870 -0.169872 -0.276146 -0.112537 -0.301621 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